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_1-50c5aebd/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/JA1_1-50c5aebd/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 nucl1: 0, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 56 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_1-50c5aebd/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/JA1_1-50c5aebd/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 nucl1: 0, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 56 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_1-50c5aebd/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/JA1_1-50c5aebd/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 nucl1: 0, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 56 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_1-50c5aebd/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/JA1_1-50c5aebd/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 nucl1: 0, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 56 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_1-50c5aebd/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/JA1_1-50c5aebd/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 nucl1: 0, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 56 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_1-50c5aebd/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/JA1_1-50c5aebd/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 nucl1: 0, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 56 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_1-50c5aebd/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/JA1_1-50c5aebd/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 nucl1: 0, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 56 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_1-50c5aebd/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/JA1_1-50c5aebd/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 nucl1: 0, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 56 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_1-50c5aebd/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/JA1_1-50c5aebd/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 nucl1: 0, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 56 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_1-50c5aebd/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/JA1_1-50c5aebd/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 nucl1: 0, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 56 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: 648.096281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 648.096281 (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: 876.452 (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: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: 648.096281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 648.096281 (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: 876.452 (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: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: 648.096281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 648.096281 (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: 876.452 (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: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: 648.096281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 648.096281 (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: 876.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: 648.096281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 648.096281 (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: 876.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: 648.096281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 648.096281 (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: 876.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: 648.096281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 648.096281 (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: 876.452 (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: 1 Temperature: 1.250000 Total energy: 648.096281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 648.096281 (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: 876.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: 648.096281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 648.096281 (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: 876.452 (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: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: 648.096281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 648.096281 (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: 876.452 (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: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -510.980904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.980904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.651461 (E_RNA) where: Base-Base interactions energy: -340.342 where: short stacking energy: -150.279 Base-Backbone interact. energy: -0.448 local terms energy: -175.861463 where: bonds (distance) C4'-P energy: -40.309 bonds (distance) P-C4' energy: -40.786 flat angles C4'-P-C4' energy: -40.658 flat angles P-C4'-P energy: -20.485 tors. eta vs tors. theta energy: -33.624 Dist. restrs. and SS energy: 5.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -499.024420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.024420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.585309 (E_RNA) where: Base-Base interactions energy: -352.504 where: short stacking energy: -128.905 Base-Backbone interact. energy: -1.728 local terms energy: -152.353090 where: bonds (distance) C4'-P energy: -32.684 bonds (distance) P-C4' energy: -42.756 flat angles C4'-P-C4' energy: -31.666 flat angles P-C4'-P energy: -14.931 tors. eta vs tors. theta energy: -30.315 Dist. restrs. and SS energy: 7.561 (S_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: -457.168913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.168913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.169973 (E_RNA) where: Base-Base interactions energy: -321.319 where: short stacking energy: -131.798 Base-Backbone interact. energy: -1.379 local terms energy: -146.472643 where: bonds (distance) C4'-P energy: -30.954 bonds (distance) P-C4' energy: -31.979 flat angles C4'-P-C4' energy: -26.895 flat angles P-C4'-P energy: -20.321 tors. eta vs tors. theta energy: -36.324 Dist. restrs. and SS energy: 12.001 (S_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: -500.527082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.527082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.620149 (E_RNA) where: Base-Base interactions energy: -352.483 where: short stacking energy: -132.962 Base-Backbone interact. energy: -0.011 local terms energy: -152.126112 where: bonds (distance) C4'-P energy: -26.462 bonds (distance) P-C4' energy: -35.431 flat angles C4'-P-C4' energy: -33.662 flat angles P-C4'-P energy: -21.976 tors. eta vs tors. theta energy: -34.596 Dist. restrs. and SS energy: 4.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -384.651073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.651073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.967524 (E_RNA) where: Base-Base interactions energy: -271.219 where: short stacking energy: -95.196 Base-Backbone interact. energy: 0.624 local terms energy: -124.372927 where: bonds (distance) C4'-P energy: -33.857 bonds (distance) P-C4' energy: -29.653 flat angles C4'-P-C4' energy: -31.003 flat angles P-C4'-P energy: -18.142 tors. eta vs tors. theta energy: -11.718 Dist. restrs. and SS energy: 10.316 (S_DIST_RNA) chem. 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: -358.934021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.934021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.907633 (E_RNA) where: Base-Base interactions energy: -238.466 where: short stacking energy: -91.850 Base-Backbone interact. energy: -0.560 local terms energy: -130.881646 where: bonds (distance) C4'-P energy: -36.588 bonds (distance) P-C4' energy: -34.738 flat angles C4'-P-C4' energy: -28.410 flat angles P-C4'-P energy: -19.366 tors. eta vs tors. theta energy: -11.779 Dist. restrs. and SS energy: 10.974 (S_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: -399.614437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.614437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.750271 (E_RNA) where: Base-Base interactions energy: -267.630 where: short stacking energy: -108.590 Base-Backbone interact. energy: -0.914 local terms energy: -140.206212 where: bonds (distance) C4'-P energy: -17.655 bonds (distance) P-C4' energy: -38.500 flat angles C4'-P-C4' energy: -26.262 flat angles P-C4'-P energy: -27.460 tors. eta vs tors. theta energy: -30.330 Dist. restrs. and SS energy: 9.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -427.237571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.237571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.313091 (E_RNA) where: Base-Base interactions energy: -286.364 where: short stacking energy: -110.054 Base-Backbone interact. energy: -0.748 local terms energy: -150.201797 where: bonds (distance) C4'-P energy: -35.699 bonds (distance) P-C4' energy: -29.020 flat angles C4'-P-C4' energy: -35.464 flat angles P-C4'-P energy: -26.551 tors. eta vs tors. theta energy: -23.468 Dist. restrs. and SS energy: 10.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -372.324973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.324973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.177117 (E_RNA) where: Base-Base interactions energy: -257.286 where: short stacking energy: -94.861 Base-Backbone interact. energy: -1.588 local terms energy: -118.302926 where: bonds (distance) C4'-P energy: -33.107 bonds (distance) P-C4' energy: -28.212 flat angles C4'-P-C4' energy: -25.902 flat angles P-C4'-P energy: -17.906 tors. eta vs tors. theta energy: -13.176 Dist. restrs. and SS energy: 4.852 (S_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: -249.076402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.076402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.735456 (E_RNA) where: Base-Base interactions energy: -164.573 where: short stacking energy: -69.817 Base-Backbone interact. energy: 1.874 local terms energy: -105.036305 where: bonds (distance) C4'-P energy: -32.512 bonds (distance) P-C4' energy: -33.940 flat angles C4'-P-C4' energy: -21.184 flat angles P-C4'-P energy: -15.267 tors. eta vs tors. theta energy: -2.134 Dist. restrs. and SS energy: 18.659 (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: 3 Temperature: 0.900000 Total energy: -565.100970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.100970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.865093 (E_RNA) where: Base-Base interactions energy: -392.225 where: short stacking energy: -150.179 Base-Backbone interact. energy: -0.747 local terms energy: -172.892778 where: bonds (distance) C4'-P energy: -34.358 bonds (distance) P-C4' energy: -44.000 flat angles C4'-P-C4' energy: -36.435 flat angles P-C4'-P energy: -21.176 tors. eta vs tors. theta energy: -36.922 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: 2, replica: 3 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -501.412366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.412366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.702497 (E_RNA) where: Base-Base interactions energy: -345.495 where: short stacking energy: -136.055 Base-Backbone interact. energy: 0.163 local terms energy: -161.369895 where: bonds (distance) C4'-P energy: -31.282 bonds (distance) P-C4' energy: -38.281 flat angles C4'-P-C4' energy: -37.780 flat angles P-C4'-P energy: -22.304 tors. eta vs tors. theta energy: -31.722 Dist. restrs. and SS energy: 5.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -568.121136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.121136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.177336 (E_RNA) where: Base-Base interactions energy: -405.196 where: short stacking energy: -169.627 Base-Backbone interact. energy: -0.957 local terms energy: -168.024965 where: bonds (distance) C4'-P energy: -37.568 bonds (distance) P-C4' energy: -31.222 flat angles C4'-P-C4' energy: -39.098 flat angles P-C4'-P energy: -20.072 tors. eta vs tors. theta energy: -40.065 Dist. restrs. and SS energy: 6.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -518.244255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.244255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.647023 (E_RNA) where: Base-Base interactions energy: -374.489 where: short stacking energy: -140.206 Base-Backbone interact. energy: -0.183 local terms energy: -146.974725 where: bonds (distance) C4'-P energy: -25.516 bonds (distance) P-C4' energy: -39.596 flat angles C4'-P-C4' energy: -21.490 flat angles P-C4'-P energy: -26.691 tors. eta vs tors. theta energy: -33.682 Dist. restrs. and SS energy: 3.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -467.382468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.382468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.360211 (E_RNA) where: Base-Base interactions energy: -323.501 where: short stacking energy: -135.624 Base-Backbone interact. energy: -0.630 local terms energy: -150.229387 where: bonds (distance) C4'-P energy: -31.306 bonds (distance) P-C4' energy: -35.278 flat angles C4'-P-C4' energy: -33.064 flat angles P-C4'-P energy: -21.345 tors. eta vs tors. theta energy: -29.236 Dist. restrs. and SS energy: 6.978 (S_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: -477.434422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.434422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.091315 (E_RNA) where: Base-Base interactions energy: -339.073 where: short stacking energy: -125.974 Base-Backbone interact. energy: -0.270 local terms energy: -141.748618 where: bonds (distance) C4'-P energy: -33.245 bonds (distance) P-C4' energy: -32.309 flat angles C4'-P-C4' energy: -26.402 flat angles P-C4'-P energy: -21.394 tors. eta vs tors. theta energy: -28.399 Dist. restrs. and SS energy: 3.657 (S_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: -420.530142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.530142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.249163 (E_RNA) where: Base-Base interactions energy: -293.192 where: short stacking energy: -119.940 Base-Backbone interact. energy: 0.009 local terms energy: -137.065626 where: bonds (distance) C4'-P energy: -29.753 bonds (distance) P-C4' energy: -30.181 flat angles C4'-P-C4' energy: -32.473 flat angles P-C4'-P energy: -21.698 tors. eta vs tors. theta energy: -22.961 Dist. restrs. and SS energy: 9.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -476.089230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.089230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.146779 (E_RNA) where: Base-Base interactions energy: -347.004 where: short stacking energy: -135.826 Base-Backbone interact. energy: -0.206 local terms energy: -133.936432 where: bonds (distance) C4'-P energy: -31.711 bonds (distance) P-C4' energy: -30.592 flat angles C4'-P-C4' energy: -33.334 flat angles P-C4'-P energy: -12.668 tors. eta vs tors. theta energy: -25.632 Dist. restrs. and SS energy: 5.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -458.179946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.179946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.972135 (E_RNA) where: Base-Base interactions energy: -324.645 where: short stacking energy: -123.414 Base-Backbone interact. energy: -0.396 local terms energy: -136.931304 where: bonds (distance) C4'-P energy: -32.194 bonds (distance) P-C4' energy: -32.059 flat angles C4'-P-C4' energy: -24.069 flat angles P-C4'-P energy: -18.388 tors. eta vs tors. theta energy: -30.221 Dist. restrs. and SS energy: 3.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -403.804434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.804434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.263738 (E_RNA) where: Base-Base interactions energy: -275.824 where: short stacking energy: -108.032 Base-Backbone interact. energy: -0.508 local terms energy: -138.932441 where: bonds (distance) C4'-P energy: -28.224 bonds (distance) P-C4' energy: -33.989 flat angles C4'-P-C4' energy: -36.518 flat angles P-C4'-P energy: -14.640 tors. eta vs tors. theta energy: -25.562 Dist. restrs. and SS energy: 11.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -582.316752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.316752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.954565 (E_RNA) where: Base-Base interactions energy: -411.064 where: short stacking energy: -163.143 Base-Backbone interact. energy: -0.234 local terms energy: -173.655958 where: bonds (distance) C4'-P energy: -37.988 bonds (distance) P-C4' energy: -35.933 flat angles C4'-P-C4' energy: -30.368 flat angles P-C4'-P energy: -27.565 tors. eta vs tors. theta energy: -41.802 Dist. restrs. and SS energy: 2.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -538.769123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.769123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.007821 (E_RNA) where: Base-Base interactions energy: -379.026 where: short stacking energy: -142.344 Base-Backbone interact. energy: 1.201 local terms energy: -166.182898 where: bonds (distance) C4'-P energy: -31.784 bonds (distance) P-C4' energy: -28.805 flat angles C4'-P-C4' energy: -39.243 flat angles P-C4'-P energy: -29.310 tors. eta vs tors. theta energy: -37.042 Dist. restrs. and SS energy: 5.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -548.370142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.370142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.237969 (E_RNA) where: Base-Base interactions energy: -387.395 where: short stacking energy: -143.802 Base-Backbone interact. energy: 0.963 local terms energy: -162.805969 where: bonds (distance) C4'-P energy: -38.829 bonds (distance) P-C4' energy: -36.946 flat angles C4'-P-C4' energy: -29.052 flat angles P-C4'-P energy: -21.994 tors. eta vs tors. theta energy: -35.985 Dist. restrs. and SS energy: 0.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -563.804498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.804498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.264557 (E_RNA) where: Base-Base interactions energy: -405.181 where: short stacking energy: -160.176 Base-Backbone interact. energy: -2.083 local terms energy: -160.000550 where: bonds (distance) C4'-P energy: -27.118 bonds (distance) P-C4' energy: -33.770 flat angles C4'-P-C4' energy: -32.972 flat angles P-C4'-P energy: -25.462 tors. eta vs tors. theta energy: -40.679 Dist. restrs. and SS energy: 3.460 (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: 7 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -527.513181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.513181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.295208 (E_RNA) where: Base-Base interactions energy: -377.648 where: short stacking energy: -153.044 Base-Backbone interact. energy: -0.480 local terms energy: -155.166630 where: bonds (distance) C4'-P energy: -31.396 bonds (distance) P-C4' energy: -33.733 flat angles C4'-P-C4' energy: -35.366 flat angles P-C4'-P energy: -13.170 tors. eta vs tors. theta energy: -41.501 Dist. restrs. and SS energy: 5.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -516.404822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.404822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.767814 (E_RNA) where: Base-Base interactions energy: -355.160 where: short stacking energy: -144.039 Base-Backbone interact. energy: -1.985 local terms energy: -165.622636 where: bonds (distance) C4'-P energy: -35.202 bonds (distance) P-C4' energy: -30.625 flat angles C4'-P-C4' energy: -42.016 flat angles P-C4'-P energy: -21.474 tors. eta vs tors. theta energy: -36.306 Dist. restrs. and SS energy: 6.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -525.339645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.339645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.934334 (E_RNA) where: Base-Base interactions energy: -377.118 where: short stacking energy: -145.790 Base-Backbone interact. energy: -0.375 local terms energy: -154.441797 where: bonds (distance) C4'-P energy: -33.722 bonds (distance) P-C4' energy: -29.530 flat angles C4'-P-C4' energy: -31.091 flat angles P-C4'-P energy: -17.977 tors. eta vs tors. theta energy: -42.122 Dist. restrs. and SS energy: 6.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -447.798460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.798460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.444014 (E_RNA) where: Base-Base interactions energy: -303.972 where: short stacking energy: -116.352 Base-Backbone interact. energy: -0.441 local terms energy: -149.031040 where: bonds (distance) C4'-P energy: -23.217 bonds (distance) P-C4' energy: -28.907 flat angles C4'-P-C4' energy: -30.952 flat angles P-C4'-P energy: -28.924 tors. eta vs tors. theta energy: -37.031 Dist. restrs. and SS energy: 5.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -447.345817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.345817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.168975 (E_RNA) where: Base-Base interactions energy: -315.966 where: short stacking energy: -119.888 Base-Backbone interact. energy: 0.212 local terms energy: -142.414587 where: bonds (distance) C4'-P energy: -38.773 bonds (distance) P-C4' energy: -26.675 flat angles C4'-P-C4' energy: -26.490 flat angles P-C4'-P energy: -21.816 tors. eta vs tors. theta energy: -28.660 Dist. restrs. and SS energy: 10.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -465.310560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.310560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.801781 (E_RNA) where: Base-Base interactions energy: -330.683 where: short stacking energy: -123.491 Base-Backbone interact. energy: -1.103 local terms energy: -139.015374 where: bonds (distance) C4'-P energy: -23.401 bonds (distance) P-C4' energy: -25.624 flat angles C4'-P-C4' energy: -30.178 flat angles P-C4'-P energy: -25.478 tors. eta vs tors. theta energy: -34.335 Dist. restrs. and SS energy: 5.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -601.667477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.667477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.073538 (E_RNA) where: Base-Base interactions energy: -412.924 where: short stacking energy: -168.929 Base-Backbone interact. energy: -1.249 local terms energy: -187.899916 where: bonds (distance) C4'-P energy: -39.586 bonds (distance) P-C4' energy: -37.835 flat angles C4'-P-C4' energy: -42.042 flat angles P-C4'-P energy: -24.727 tors. eta vs tors. theta energy: -43.710 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: 4 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -590.897253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.897253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.999299 (E_RNA) where: Base-Base interactions energy: -408.408 where: short stacking energy: -164.352 Base-Backbone interact. energy: -0.649 local terms energy: -182.942337 where: bonds (distance) C4'-P energy: -34.978 bonds (distance) P-C4' energy: -42.895 flat angles C4'-P-C4' energy: -38.405 flat angles P-C4'-P energy: -27.145 tors. eta vs tors. theta energy: -39.519 Dist. restrs. and SS energy: 1.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -536.283993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.283993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.073232 (E_RNA) where: Base-Base interactions energy: -384.888 where: short stacking energy: -147.962 Base-Backbone interact. energy: 0.134 local terms energy: -156.318358 where: bonds (distance) C4'-P energy: -33.758 bonds (distance) P-C4' energy: -37.971 flat angles C4'-P-C4' energy: -28.150 flat angles P-C4'-P energy: -15.832 tors. eta vs tors. theta energy: -40.607 Dist. restrs. and SS energy: 4.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -584.069005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.069005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.849066 (E_RNA) where: Base-Base interactions energy: -439.308 where: short stacking energy: -165.844 Base-Backbone interact. energy: -0.234 local terms energy: -146.307049 where: bonds (distance) C4'-P energy: -31.556 bonds (distance) P-C4' energy: -31.914 flat angles C4'-P-C4' energy: -24.809 flat angles P-C4'-P energy: -20.307 tors. eta vs tors. theta energy: -37.721 Dist. restrs. and SS energy: 1.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -541.326005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.326005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.985532 (E_RNA) where: Base-Base interactions energy: -372.543 where: short stacking energy: -148.716 Base-Backbone interact. energy: -0.708 local terms energy: -169.734372 where: bonds (distance) C4'-P energy: -32.160 bonds (distance) P-C4' energy: -35.394 flat angles C4'-P-C4' energy: -32.700 flat angles P-C4'-P energy: -24.936 tors. eta vs tors. theta energy: -44.544 Dist. restrs. and SS energy: 1.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -542.745774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.745774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.975338 (E_RNA) where: Base-Base interactions energy: -372.050 where: short stacking energy: -148.287 Base-Backbone interact. energy: 0.131 local terms energy: -173.056544 where: bonds (distance) C4'-P energy: -35.609 bonds (distance) P-C4' energy: -38.859 flat angles C4'-P-C4' energy: -39.375 flat angles P-C4'-P energy: -22.328 tors. eta vs tors. theta energy: -36.886 Dist. restrs. and SS energy: 2.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -516.845241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.845241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.919924 (E_RNA) where: Base-Base interactions energy: -350.116 where: short stacking energy: -150.867 Base-Backbone interact. energy: -1.164 local terms energy: -174.639454 where: bonds (distance) C4'-P energy: -35.238 bonds (distance) P-C4' energy: -38.526 flat angles C4'-P-C4' energy: -39.205 flat angles P-C4'-P energy: -22.097 tors. eta vs tors. theta energy: -39.573 Dist. restrs. and SS energy: 9.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -467.849180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.849180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.211660 (E_RNA) where: Base-Base interactions energy: -340.521 where: short stacking energy: -121.572 Base-Backbone interact. energy: -0.154 local terms energy: -134.536551 where: bonds (distance) C4'-P energy: -23.672 bonds (distance) P-C4' energy: -29.532 flat angles C4'-P-C4' energy: -33.841 flat angles P-C4'-P energy: -18.509 tors. eta vs tors. theta energy: -28.982 Dist. restrs. and SS energy: 7.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -430.426785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.426785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.270390 (E_RNA) where: Base-Base interactions energy: -311.827 where: short stacking energy: -125.091 Base-Backbone interact. energy: -1.602 local terms energy: -127.841020 where: bonds (distance) C4'-P energy: -27.141 bonds (distance) P-C4' energy: -32.257 flat angles C4'-P-C4' energy: -29.354 flat angles P-C4'-P energy: -11.481 tors. eta vs tors. theta energy: -27.609 Dist. restrs. and SS energy: 10.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -498.583477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.583477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.974653 (E_RNA) where: Base-Base interactions energy: -354.773 where: short stacking energy: -139.861 Base-Backbone interact. energy: -0.463 local terms energy: -147.739057 where: bonds (distance) C4'-P energy: -25.976 bonds (distance) P-C4' energy: -41.527 flat angles C4'-P-C4' energy: -34.920 flat angles P-C4'-P energy: -12.538 tors. eta vs tors. theta energy: -32.777 Dist. restrs. and SS energy: 4.391 (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: 1 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -639.809972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.809972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.102265 (E_RNA) where: Base-Base interactions energy: -453.746 where: short stacking energy: -184.306 Base-Backbone interact. energy: -0.590 local terms energy: -185.766320 where: bonds (distance) C4'-P energy: -37.054 bonds (distance) P-C4' energy: -33.679 flat angles C4'-P-C4' energy: -47.524 flat angles P-C4'-P energy: -23.913 tors. eta vs tors. theta energy: -43.597 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: 4 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -609.739361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.739361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.753564 (E_RNA) where: Base-Base interactions energy: -429.006 where: short stacking energy: -168.529 Base-Backbone interact. energy: -0.997 local terms energy: -180.750608 where: bonds (distance) C4'-P energy: -34.128 bonds (distance) P-C4' energy: -44.434 flat angles C4'-P-C4' energy: -35.800 flat angles P-C4'-P energy: -26.742 tors. eta vs tors. theta energy: -39.646 Dist. restrs. and SS energy: 1.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -596.822091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.822091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.437332 (E_RNA) where: Base-Base interactions energy: -418.042 where: short stacking energy: -173.026 Base-Backbone interact. energy: 0.466 local terms energy: -180.860576 where: bonds (distance) C4'-P energy: -37.107 bonds (distance) P-C4' energy: -36.427 flat angles C4'-P-C4' energy: -38.748 flat angles P-C4'-P energy: -21.751 tors. eta vs tors. theta energy: -46.827 Dist. restrs. and SS energy: 1.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -522.343697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.343697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.606725 (E_RNA) where: Base-Base interactions energy: -371.046 where: short stacking energy: -141.616 Base-Backbone interact. energy: -0.481 local terms energy: -154.079851 where: bonds (distance) C4'-P energy: -24.184 bonds (distance) P-C4' energy: -38.153 flat angles C4'-P-C4' energy: -32.338 flat angles P-C4'-P energy: -24.317 tors. eta vs tors. theta energy: -35.088 Dist. restrs. and SS energy: 3.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -572.429495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.429495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.475917 (E_RNA) where: Base-Base interactions energy: -414.671 where: short stacking energy: -165.483 Base-Backbone interact. energy: -0.233 local terms energy: -158.572454 where: bonds (distance) C4'-P energy: -33.587 bonds (distance) P-C4' energy: -23.158 flat angles C4'-P-C4' energy: -37.509 flat angles P-C4'-P energy: -18.919 tors. eta vs tors. theta energy: -45.399 Dist. restrs. and SS energy: 1.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -527.955554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.955554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.121205 (E_RNA) where: Base-Base interactions energy: -357.834 where: short stacking energy: -142.043 Base-Backbone interact. energy: -0.083 local terms energy: -173.203459 where: bonds (distance) C4'-P energy: -30.697 bonds (distance) P-C4' energy: -37.407 flat angles C4'-P-C4' energy: -40.216 flat angles P-C4'-P energy: -29.594 tors. eta vs tors. theta energy: -35.290 Dist. restrs. and SS energy: 3.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -492.903462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.903462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.598552 (E_RNA) where: Base-Base interactions energy: -346.799 where: short stacking energy: -114.177 Base-Backbone interact. energy: 0.263 local terms energy: -148.063056 where: bonds (distance) C4'-P energy: -25.680 bonds (distance) P-C4' energy: -37.675 flat angles C4'-P-C4' energy: -31.296 flat angles P-C4'-P energy: -29.033 tors. eta vs tors. theta energy: -24.379 Dist. restrs. and SS energy: 1.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -475.524650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.524650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.941372 (E_RNA) where: Base-Base interactions energy: -329.764 where: short stacking energy: -131.646 Base-Backbone interact. energy: -0.062 local terms energy: -158.114843 where: bonds (distance) C4'-P energy: -31.365 bonds (distance) P-C4' energy: -28.722 flat angles C4'-P-C4' energy: -36.068 flat angles P-C4'-P energy: -26.478 tors. eta vs tors. theta energy: -35.482 Dist. restrs. and SS energy: 12.417 (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: 9 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -546.625179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.625179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.836260 (E_RNA) where: Base-Base interactions energy: -397.606 where: short stacking energy: -151.656 Base-Backbone interact. energy: 0.241 local terms energy: -149.471462 where: bonds (distance) C4'-P energy: -32.691 bonds (distance) P-C4' energy: -27.261 flat angles C4'-P-C4' energy: -31.303 flat angles P-C4'-P energy: -22.243 tors. eta vs tors. theta energy: -35.973 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -442.374417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.374417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.793122 (E_RNA) where: Base-Base interactions energy: -310.406 where: short stacking energy: -124.212 Base-Backbone interact. energy: -0.341 local terms energy: -136.046912 where: bonds (distance) C4'-P energy: -21.785 bonds (distance) P-C4' energy: -36.478 flat angles C4'-P-C4' energy: -34.088 flat angles P-C4'-P energy: -17.341 tors. eta vs tors. theta energy: -26.356 Dist. restrs. and SS energy: 4.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -638.529224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.529224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.140666 (E_RNA) where: Base-Base interactions energy: -445.298 where: short stacking energy: -183.379 Base-Backbone interact. energy: -2.519 local terms energy: -191.323147 where: bonds (distance) C4'-P energy: -40.973 bonds (distance) P-C4' energy: -38.394 flat angles C4'-P-C4' energy: -38.901 flat angles P-C4'-P energy: -26.311 tors. eta vs tors. theta energy: -46.744 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: 7 Temperature: 0.950000 Total energy: -621.184152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.184152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.235996 (E_RNA) where: Base-Base interactions energy: -438.383 where: short stacking energy: -182.024 Base-Backbone interact. energy: -0.412 local terms energy: -184.440959 where: bonds (distance) C4'-P energy: -31.335 bonds (distance) P-C4' energy: -32.911 flat angles C4'-P-C4' energy: -42.075 flat angles P-C4'-P energy: -24.506 tors. eta vs tors. theta energy: -53.613 Dist. restrs. and SS energy: 2.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -587.219405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.219405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.744770 (E_RNA) where: Base-Base interactions energy: -417.821 where: short stacking energy: -162.148 Base-Backbone interact. energy: -0.106 local terms energy: -170.817770 where: bonds (distance) C4'-P energy: -32.426 bonds (distance) P-C4' energy: -32.936 flat angles C4'-P-C4' energy: -40.525 flat angles P-C4'-P energy: -24.779 tors. eta vs tors. theta energy: -40.151 Dist. restrs. and SS energy: 1.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -601.523590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.523590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.444348 (E_RNA) where: Base-Base interactions energy: -423.989 where: short stacking energy: -167.384 Base-Backbone interact. energy: -1.463 local terms energy: -176.992768 where: bonds (distance) C4'-P energy: -26.473 bonds (distance) P-C4' energy: -30.997 flat angles C4'-P-C4' energy: -40.942 flat angles P-C4'-P energy: -31.181 tors. eta vs tors. theta energy: -47.400 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: 5, replica: 3 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -520.212698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.212698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.402793 (E_RNA) where: Base-Base interactions energy: -367.053 where: short stacking energy: -147.226 Base-Backbone interact. energy: -0.089 local terms energy: -156.261017 where: bonds (distance) C4'-P energy: -24.926 bonds (distance) P-C4' energy: -31.973 flat angles C4'-P-C4' energy: -32.753 flat angles P-C4'-P energy: -27.357 tors. eta vs tors. theta energy: -39.253 Dist. restrs. and SS energy: 3.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -539.639245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.639245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.727676 (E_RNA) where: Base-Base interactions energy: -380.720 where: short stacking energy: -146.541 Base-Backbone interact. energy: -0.200 local terms energy: -160.808356 where: bonds (distance) C4'-P energy: -36.018 bonds (distance) P-C4' energy: -29.284 flat angles C4'-P-C4' energy: -30.066 flat angles P-C4'-P energy: -25.106 tors. eta vs tors. theta energy: -40.334 Dist. restrs. and SS energy: 2.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -512.759579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.759579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.919752 (E_RNA) where: Base-Base interactions energy: -363.273 where: short stacking energy: -140.611 Base-Backbone interact. energy: -1.014 local terms energy: -150.632733 where: bonds (distance) C4'-P energy: -33.088 bonds (distance) P-C4' energy: -35.907 flat angles C4'-P-C4' energy: -36.930 flat angles P-C4'-P energy: -11.025 tors. eta vs tors. theta energy: -33.683 Dist. restrs. and SS energy: 2.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -537.080095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.080095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.078990 (E_RNA) where: Base-Base interactions energy: -385.455 where: short stacking energy: -144.731 Base-Backbone interact. energy: -0.674 local terms energy: -151.950145 where: bonds (distance) C4'-P energy: -26.086 bonds (distance) P-C4' energy: -29.783 flat angles C4'-P-C4' energy: -36.438 flat angles P-C4'-P energy: -24.626 tors. eta vs tors. theta energy: -35.017 Dist. restrs. and SS energy: 0.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -460.924630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.924630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.282400 (E_RNA) where: Base-Base interactions energy: -318.612 where: short stacking energy: -137.640 Base-Backbone interact. energy: -0.753 local terms energy: -150.917735 where: bonds (distance) C4'-P energy: -24.108 bonds (distance) P-C4' energy: -37.113 flat angles C4'-P-C4' energy: -29.583 flat angles P-C4'-P energy: -21.383 tors. eta vs tors. theta energy: -38.730 Dist. restrs. and SS energy: 9.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -468.929811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.929811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.671255 (E_RNA) where: Base-Base interactions energy: -338.949 where: short stacking energy: -131.822 Base-Backbone interact. energy: 0.978 local terms energy: -134.699462 where: bonds (distance) C4'-P energy: -31.009 bonds (distance) P-C4' energy: -34.236 flat angles C4'-P-C4' energy: -27.906 flat angles P-C4'-P energy: -10.765 tors. eta vs tors. theta energy: -30.784 Dist. restrs. and SS energy: 3.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -663.793145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.793145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.042090 (E_RNA) where: Base-Base interactions energy: -459.372 where: short stacking energy: -185.323 Base-Backbone interact. energy: -2.967 local terms energy: -201.702430 where: bonds (distance) C4'-P energy: -35.849 bonds (distance) P-C4' energy: -37.256 flat angles C4'-P-C4' energy: -46.010 flat angles P-C4'-P energy: -28.946 tors. eta vs tors. theta energy: -53.641 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -610.150350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.150350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.288974 (E_RNA) where: Base-Base interactions energy: -432.220 where: short stacking energy: -175.137 Base-Backbone interact. energy: -0.235 local terms energy: -179.834282 where: bonds (distance) C4'-P energy: -33.991 bonds (distance) P-C4' energy: -38.544 flat angles C4'-P-C4' energy: -37.255 flat angles P-C4'-P energy: -24.671 tors. eta vs tors. theta energy: -45.374 Dist. restrs. and SS energy: 2.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -614.537745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.537745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.634919 (E_RNA) where: Base-Base interactions energy: -431.145 where: short stacking energy: -167.982 Base-Backbone interact. energy: -1.480 local terms energy: -182.010034 where: bonds (distance) C4'-P energy: -30.103 bonds (distance) P-C4' energy: -41.033 flat angles C4'-P-C4' energy: -34.904 flat angles P-C4'-P energy: -30.710 tors. eta vs tors. theta energy: -45.261 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: 4, replica: 4 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -581.333968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.333968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.367472 (E_RNA) where: Base-Base interactions energy: -421.519 where: short stacking energy: -169.047 Base-Backbone interact. energy: -0.341 local terms energy: -162.507901 where: bonds (distance) C4'-P energy: -32.702 bonds (distance) P-C4' energy: -33.642 flat angles C4'-P-C4' energy: -35.324 flat angles P-C4'-P energy: -15.095 tors. eta vs tors. theta energy: -45.744 Dist. restrs. and SS energy: 3.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -540.217494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.217494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.198088 (E_RNA) where: Base-Base interactions energy: -377.186 where: short stacking energy: -157.401 Base-Backbone interact. energy: -2.134 local terms energy: -164.877875 where: bonds (distance) C4'-P energy: -30.666 bonds (distance) P-C4' energy: -35.195 flat angles C4'-P-C4' energy: -30.558 flat angles P-C4'-P energy: -20.967 tors. eta vs tors. theta energy: -47.491 Dist. restrs. and SS energy: 3.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -523.940664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.940664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.653696 (E_RNA) where: Base-Base interactions energy: -374.327 where: short stacking energy: -157.359 Base-Backbone interact. energy: 0.665 local terms energy: -157.991611 where: bonds (distance) C4'-P energy: -31.834 bonds (distance) P-C4' energy: -30.030 flat angles C4'-P-C4' energy: -34.948 flat angles P-C4'-P energy: -23.331 tors. eta vs tors. theta energy: -37.849 Dist. restrs. and SS energy: 7.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -541.544882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.544882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.871732 (E_RNA) where: Base-Base interactions energy: -390.767 where: short stacking energy: -151.422 Base-Backbone interact. energy: -1.155 local terms energy: -152.949820 where: bonds (distance) C4'-P energy: -25.867 bonds (distance) P-C4' energy: -34.673 flat angles C4'-P-C4' energy: -34.018 flat angles P-C4'-P energy: -19.050 tors. eta vs tors. theta energy: -39.342 Dist. restrs. and SS energy: 3.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -487.541207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.541207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.781524 (E_RNA) where: Base-Base interactions energy: -344.397 where: short stacking energy: -126.113 Base-Backbone interact. energy: -2.075 local terms energy: -147.310331 where: bonds (distance) C4'-P energy: -29.649 bonds (distance) P-C4' energy: -34.162 flat angles C4'-P-C4' energy: -41.467 flat angles P-C4'-P energy: -7.560 tors. eta vs tors. theta energy: -34.472 Dist. restrs. and SS energy: 6.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -469.022671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.022671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.136949 (E_RNA) where: Base-Base interactions energy: -339.550 where: short stacking energy: -122.975 Base-Backbone interact. energy: 0.387 local terms energy: -134.973737 where: bonds (distance) C4'-P energy: -28.591 bonds (distance) P-C4' energy: -27.071 flat angles C4'-P-C4' energy: -32.544 flat angles P-C4'-P energy: -16.683 tors. eta vs tors. theta energy: -30.084 Dist. restrs. and SS energy: 5.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -452.841769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.841769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.456988 (E_RNA) where: Base-Base interactions energy: -328.395 where: short stacking energy: -114.444 Base-Backbone interact. energy: 2.109 local terms energy: -132.171261 where: bonds (distance) C4'-P energy: -31.518 bonds (distance) P-C4' energy: -27.657 flat angles C4'-P-C4' energy: -32.000 flat angles P-C4'-P energy: -16.610 tors. eta vs tors. theta energy: -24.387 Dist. restrs. and SS energy: 5.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -660.060068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.060068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.525979 (E_RNA) where: Base-Base interactions energy: -474.005 where: short stacking energy: -181.757 Base-Backbone interact. energy: -0.560 local terms energy: -185.960776 where: bonds (distance) C4'-P energy: -37.694 bonds (distance) P-C4' energy: -33.640 flat angles C4'-P-C4' energy: -40.507 flat angles P-C4'-P energy: -24.570 tors. eta vs tors. theta energy: -49.550 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -650.865436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.865436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.080600 (E_RNA) where: Base-Base interactions energy: -459.966 where: short stacking energy: -169.004 Base-Backbone interact. energy: -1.016 local terms energy: -190.099207 where: bonds (distance) C4'-P energy: -28.622 bonds (distance) P-C4' energy: -36.677 flat angles C4'-P-C4' energy: -43.851 flat angles P-C4'-P energy: -29.406 tors. eta vs tors. theta energy: -51.544 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: 3, replica: 2 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -595.275059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.275059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.728136 (E_RNA) where: Base-Base interactions energy: -419.870 where: short stacking energy: -188.179 Base-Backbone interact. energy: -0.608 local terms energy: -177.250428 where: bonds (distance) C4'-P energy: -34.390 bonds (distance) P-C4' energy: -30.691 flat angles C4'-P-C4' energy: -33.742 flat angles P-C4'-P energy: -32.011 tors. eta vs tors. theta energy: -46.417 Dist. restrs. and SS energy: 2.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -595.539914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.539914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.918737 (E_RNA) where: Base-Base interactions energy: -422.972 where: short stacking energy: -178.549 Base-Backbone interact. energy: 1.883 local terms energy: -175.829699 where: bonds (distance) C4'-P energy: -29.790 bonds (distance) P-C4' energy: -35.710 flat angles C4'-P-C4' energy: -32.669 flat angles P-C4'-P energy: -26.858 tors. eta vs tors. theta energy: -50.803 Dist. restrs. and SS energy: 1.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -543.883502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.883502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.786508 (E_RNA) where: Base-Base interactions energy: -378.247 where: short stacking energy: -150.673 Base-Backbone interact. energy: -0.490 local terms energy: -170.049207 where: bonds (distance) C4'-P energy: -35.015 bonds (distance) P-C4' energy: -32.366 flat angles C4'-P-C4' energy: -38.735 flat angles P-C4'-P energy: -16.176 tors. eta vs tors. theta energy: -47.758 Dist. restrs. and SS energy: 4.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -586.861746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.861746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.737274 (E_RNA) where: Base-Base interactions energy: -423.430 where: short stacking energy: -174.751 Base-Backbone interact. energy: -0.399 local terms energy: -163.907756 where: bonds (distance) C4'-P energy: -27.540 bonds (distance) P-C4' energy: -31.540 flat angles C4'-P-C4' energy: -33.598 flat angles P-C4'-P energy: -24.136 tors. eta vs tors. theta energy: -47.094 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: 3 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -505.277375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.277375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.660931 (E_RNA) where: Base-Base interactions energy: -358.219 where: short stacking energy: -140.514 Base-Backbone interact. energy: -0.416 local terms energy: -150.026210 where: bonds (distance) C4'-P energy: -36.255 bonds (distance) P-C4' energy: -30.552 flat angles C4'-P-C4' energy: -36.561 flat angles P-C4'-P energy: -12.296 tors. eta vs tors. theta energy: -34.363 Dist. restrs. and SS energy: 3.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -488.076306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.076306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.627677 (E_RNA) where: Base-Base interactions energy: -337.536 where: short stacking energy: -130.894 Base-Backbone interact. energy: -1.345 local terms energy: -156.746844 where: bonds (distance) C4'-P energy: -34.475 bonds (distance) P-C4' energy: -34.763 flat angles C4'-P-C4' energy: -38.598 flat angles P-C4'-P energy: -10.383 tors. eta vs tors. theta energy: -38.527 Dist. restrs. and SS energy: 7.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -477.499040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.499040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.334985 (E_RNA) where: Base-Base interactions energy: -343.968 where: short stacking energy: -122.787 Base-Backbone interact. energy: -0.074 local terms energy: -136.293122 where: bonds (distance) C4'-P energy: -31.838 bonds (distance) P-C4' energy: -25.697 flat angles C4'-P-C4' energy: -29.927 flat angles P-C4'-P energy: -22.859 tors. eta vs tors. theta energy: -25.972 Dist. restrs. and SS energy: 2.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -463.913584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.913584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.233020 (E_RNA) where: Base-Base interactions energy: -334.205 where: short stacking energy: -134.833 Base-Backbone interact. energy: 0.282 local terms energy: -139.310453 where: bonds (distance) C4'-P energy: -22.532 bonds (distance) P-C4' energy: -30.700 flat angles C4'-P-C4' energy: -40.019 flat angles P-C4'-P energy: -13.409 tors. eta vs tors. theta energy: -32.650 Dist. restrs. and SS energy: 9.319 (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: 8 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -686.331627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.331627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.826331 (E_RNA) where: Base-Base interactions energy: -495.810 where: short stacking energy: -195.435 Base-Backbone interact. energy: -0.612 local terms energy: -190.404181 where: bonds (distance) C4'-P energy: -36.825 bonds (distance) P-C4' energy: -36.008 flat angles C4'-P-C4' energy: -36.711 flat angles P-C4'-P energy: -28.138 tors. eta vs tors. theta energy: -52.722 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: 2, replica: 1 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -662.925190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.925190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.182186 (E_RNA) where: Base-Base interactions energy: -464.553 where: short stacking energy: -180.374 Base-Backbone interact. energy: -0.234 local terms energy: -198.395718 where: bonds (distance) C4'-P energy: -37.004 bonds (distance) P-C4' energy: -38.046 flat angles C4'-P-C4' energy: -43.603 flat angles P-C4'-P energy: -28.134 tors. eta vs tors. theta energy: -51.609 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: 2 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -627.870851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.870851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.813524 (E_RNA) where: Base-Base interactions energy: -444.242 where: short stacking energy: -187.518 Base-Backbone interact. energy: -0.411 local terms energy: -187.160398 where: bonds (distance) C4'-P energy: -35.555 bonds (distance) P-C4' energy: -29.712 flat angles C4'-P-C4' energy: -39.127 flat angles P-C4'-P energy: -32.759 tors. eta vs tors. theta energy: -50.007 Dist. restrs. and SS energy: 3.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -597.823138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.823138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.818660 (E_RNA) where: Base-Base interactions energy: -420.878 where: short stacking energy: -161.655 Base-Backbone interact. energy: -0.669 local terms energy: -181.271660 where: bonds (distance) C4'-P energy: -36.928 bonds (distance) P-C4' energy: -35.461 flat angles C4'-P-C4' energy: -34.473 flat angles P-C4'-P energy: -28.171 tors. eta vs tors. theta energy: -46.239 Dist. restrs. and SS energy: 4.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -605.689720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.689720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.849251 (E_RNA) where: Base-Base interactions energy: -420.943 where: short stacking energy: -162.388 Base-Backbone interact. energy: -0.375 local terms energy: -185.531374 where: bonds (distance) C4'-P energy: -42.791 bonds (distance) P-C4' energy: -40.133 flat angles C4'-P-C4' energy: -34.390 flat angles P-C4'-P energy: -25.533 tors. eta vs tors. theta energy: -42.684 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: 7 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -547.152677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.152677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.407915 (E_RNA) where: Base-Base interactions energy: -402.870 where: short stacking energy: -150.019 Base-Backbone interact. energy: 1.140 local terms energy: -149.676986 where: bonds (distance) C4'-P energy: -24.425 bonds (distance) P-C4' energy: -36.287 flat angles C4'-P-C4' energy: -30.686 flat angles P-C4'-P energy: -18.948 tors. eta vs tors. theta energy: -39.331 Dist. restrs. and SS energy: 4.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -524.789088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.789088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.909261 (E_RNA) where: Base-Base interactions energy: -372.256 where: short stacking energy: -145.450 Base-Backbone interact. energy: 1.169 local terms energy: -160.822448 where: bonds (distance) C4'-P energy: -32.635 bonds (distance) P-C4' energy: -25.810 flat angles C4'-P-C4' energy: -38.687 flat angles P-C4'-P energy: -27.668 tors. eta vs tors. theta energy: -36.022 Dist. restrs. and SS energy: 7.120 (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: 10 Temperature: 1.250000 Total energy: -483.055515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.055515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.919164 (E_RNA) where: Base-Base interactions energy: -340.462 where: short stacking energy: -137.270 Base-Backbone interact. energy: -0.119 local terms energy: -149.338649 where: bonds (distance) C4'-P energy: -30.019 bonds (distance) P-C4' energy: -36.396 flat angles C4'-P-C4' energy: -28.841 flat angles P-C4'-P energy: -18.152 tors. eta vs tors. theta energy: -35.931 Dist. restrs. and SS energy: 6.864 (S_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: 10 Temperature: 1.300000 Total energy: -516.410898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.410898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.671945 (E_RNA) where: Base-Base interactions energy: -353.889 where: short stacking energy: -148.704 Base-Backbone interact. energy: -0.856 local terms energy: -172.927638 where: bonds (distance) C4'-P energy: -28.409 bonds (distance) P-C4' energy: -39.104 flat angles C4'-P-C4' energy: -34.161 flat angles P-C4'-P energy: -25.285 tors. eta vs tors. theta energy: -45.969 Dist. restrs. and SS energy: 11.261 (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: 10 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -484.545711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.545711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.773588 (E_RNA) where: Base-Base interactions energy: -345.029 where: short stacking energy: -130.441 Base-Backbone interact. energy: -0.778 local terms energy: -141.967049 where: bonds (distance) C4'-P energy: -21.293 bonds (distance) P-C4' energy: -36.552 flat angles C4'-P-C4' energy: -27.690 flat angles P-C4'-P energy: -22.413 tors. eta vs tors. theta energy: -34.018 Dist. restrs. and SS energy: 3.228 (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: 8 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -683.508026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.508026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.785909 (E_RNA) where: Base-Base interactions energy: -478.344 where: short stacking energy: -195.159 Base-Backbone interact. energy: -0.446 local terms energy: -204.995488 where: bonds (distance) C4'-P energy: -34.881 bonds (distance) P-C4' energy: -36.301 flat angles C4'-P-C4' energy: -40.173 flat angles P-C4'-P energy: -32.315 tors. eta vs tors. theta energy: -61.325 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: 1 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -659.450613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.450613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.945195 (E_RNA) where: Base-Base interactions energy: -461.233 where: short stacking energy: -177.013 Base-Backbone interact. energy: -0.359 local terms energy: -198.353280 where: bonds (distance) C4'-P energy: -39.913 bonds (distance) P-C4' energy: -36.572 flat angles C4'-P-C4' energy: -42.260 flat angles P-C4'-P energy: -27.668 tors. eta vs tors. theta energy: -51.940 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -618.173908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.173908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.592801 (E_RNA) where: Base-Base interactions energy: -442.955 where: short stacking energy: -182.922 Base-Backbone interact. energy: 0.039 local terms energy: -178.675922 where: bonds (distance) C4'-P energy: -34.658 bonds (distance) P-C4' energy: -33.942 flat angles C4'-P-C4' energy: -37.026 flat angles P-C4'-P energy: -20.342 tors. eta vs tors. theta energy: -52.709 Dist. restrs. and SS energy: 3.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -602.998316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.998316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.251677 (E_RNA) where: Base-Base interactions energy: -417.595 where: short stacking energy: -163.391 Base-Backbone interact. energy: -0.702 local terms energy: -188.954835 where: bonds (distance) C4'-P energy: -32.023 bonds (distance) P-C4' energy: -40.278 flat angles C4'-P-C4' energy: -37.298 flat angles P-C4'-P energy: -29.562 tors. eta vs tors. theta energy: -49.793 Dist. restrs. and SS energy: 4.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -599.714317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.714317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.908101 (E_RNA) where: Base-Base interactions energy: -415.260 where: short stacking energy: -166.847 Base-Backbone interact. energy: -0.470 local terms energy: -184.178195 where: bonds (distance) C4'-P energy: -36.556 bonds (distance) P-C4' energy: -34.053 flat angles C4'-P-C4' energy: -37.889 flat angles P-C4'-P energy: -31.370 tors. eta vs tors. theta energy: -44.310 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: 6, replica: 3 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -545.794366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.794366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.612840 (E_RNA) where: Base-Base interactions energy: -376.491 where: short stacking energy: -141.090 Base-Backbone interact. energy: -1.223 local terms energy: -170.899697 where: bonds (distance) C4'-P energy: -41.524 bonds (distance) P-C4' energy: -30.526 flat angles C4'-P-C4' energy: -37.208 flat angles P-C4'-P energy: -27.799 tors. eta vs tors. theta energy: -33.842 Dist. restrs. and SS energy: 2.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -535.511533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.511533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.119917 (E_RNA) where: Base-Base interactions energy: -381.264 where: short stacking energy: -140.779 Base-Backbone interact. energy: -0.855 local terms energy: -155.001594 where: bonds (distance) C4'-P energy: -27.048 bonds (distance) P-C4' energy: -34.260 flat angles C4'-P-C4' energy: -35.709 flat angles P-C4'-P energy: -18.036 tors. eta vs tors. theta energy: -39.948 Dist. restrs. and SS energy: 1.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -519.548007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.548007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.041056 (E_RNA) where: Base-Base interactions energy: -351.962 where: short stacking energy: -134.960 Base-Backbone interact. energy: -0.014 local terms energy: -170.064703 where: bonds (distance) C4'-P energy: -40.001 bonds (distance) P-C4' energy: -31.252 flat angles C4'-P-C4' energy: -38.348 flat angles P-C4'-P energy: -18.941 tors. eta vs tors. theta energy: -41.522 Dist. restrs. and SS energy: 2.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -474.175710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.175710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.972394 (E_RNA) where: Base-Base interactions energy: -342.506 where: short stacking energy: -135.856 Base-Backbone interact. energy: -0.796 local terms energy: -140.670492 where: bonds (distance) C4'-P energy: -24.824 bonds (distance) P-C4' energy: -37.254 flat angles C4'-P-C4' energy: -18.339 flat angles P-C4'-P energy: -22.050 tors. eta vs tors. theta energy: -38.203 Dist. restrs. and SS energy: 9.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -492.669844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.669844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.844796 (E_RNA) where: Base-Base interactions energy: -349.280 where: short stacking energy: -137.725 Base-Backbone interact. energy: 1.418 local terms energy: -148.982831 where: bonds (distance) C4'-P energy: -20.585 bonds (distance) P-C4' energy: -29.232 flat angles C4'-P-C4' energy: -38.191 flat angles P-C4'-P energy: -25.699 tors. eta vs tors. theta energy: -35.276 Dist. restrs. and SS energy: 4.175 (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: 12 Temperature: 0.900000 Total energy: -675.640313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.640313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.494747 (E_RNA) where: Base-Base interactions energy: -474.619 where: short stacking energy: -186.108 Base-Backbone interact. energy: -0.065 local terms energy: -201.811143 where: bonds (distance) C4'-P energy: -42.309 bonds (distance) P-C4' energy: -34.740 flat angles C4'-P-C4' energy: -41.370 flat angles P-C4'-P energy: -26.901 tors. eta vs tors. theta energy: -56.490 Dist. restrs. and SS energy: 0.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -680.149714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.149714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.354801 (E_RNA) where: Base-Base interactions energy: -465.323 where: short stacking energy: -188.426 Base-Backbone interact. energy: -0.639 local terms energy: -214.393136 where: bonds (distance) C4'-P energy: -32.713 bonds (distance) P-C4' energy: -37.793 flat angles C4'-P-C4' energy: -44.916 flat angles P-C4'-P energy: -37.994 tors. eta vs tors. theta energy: -60.977 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: 4 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -619.347458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.347458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.752723 (E_RNA) where: Base-Base interactions energy: -432.389 where: short stacking energy: -174.616 Base-Backbone interact. energy: -0.312 local terms energy: -190.051689 where: bonds (distance) C4'-P energy: -33.978 bonds (distance) P-C4' energy: -36.457 flat angles C4'-P-C4' energy: -39.637 flat angles P-C4'-P energy: -32.407 tors. eta vs tors. theta energy: -47.573 Dist. restrs. and SS energy: 3.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -612.336882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.336882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.593037 (E_RNA) where: Base-Base interactions energy: -436.924 where: short stacking energy: -183.523 Base-Backbone interact. energy: -0.211 local terms energy: -180.457738 where: bonds (distance) C4'-P energy: -31.465 bonds (distance) P-C4' energy: -30.156 flat angles C4'-P-C4' energy: -43.340 flat angles P-C4'-P energy: -28.343 tors. eta vs tors. theta energy: -47.154 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: 9 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -619.028279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.028279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.696735 (E_RNA) where: Base-Base interactions energy: -435.445 where: short stacking energy: -172.395 Base-Backbone interact. energy: 0.368 local terms energy: -184.619572 where: bonds (distance) C4'-P energy: -29.674 bonds (distance) P-C4' energy: -34.210 flat angles C4'-P-C4' energy: -35.404 flat angles P-C4'-P energy: -30.457 tors. eta vs tors. theta energy: -54.874 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -543.579362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.579362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.476049 (E_RNA) where: Base-Base interactions energy: -394.808 where: short stacking energy: -152.056 Base-Backbone interact. energy: -0.908 local terms energy: -151.760091 where: bonds (distance) C4'-P energy: -26.965 bonds (distance) P-C4' energy: -32.118 flat angles C4'-P-C4' energy: -35.780 flat angles P-C4'-P energy: -18.935 tors. eta vs tors. theta energy: -37.962 Dist. restrs. and SS energy: 3.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -533.294659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.294659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.527200 (E_RNA) where: Base-Base interactions energy: -371.289 where: short stacking energy: -151.238 Base-Backbone interact. energy: -0.850 local terms energy: -162.388002 where: bonds (distance) C4'-P energy: -34.305 bonds (distance) P-C4' energy: -36.632 flat angles C4'-P-C4' energy: -35.701 flat angles P-C4'-P energy: -22.409 tors. eta vs tors. theta energy: -33.341 Dist. restrs. and SS energy: 1.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -516.835067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.835067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.437429 (E_RNA) where: Base-Base interactions energy: -353.828 where: short stacking energy: -144.543 Base-Backbone interact. energy: 0.312 local terms energy: -165.921570 where: bonds (distance) C4'-P energy: -31.473 bonds (distance) P-C4' energy: -36.449 flat angles C4'-P-C4' energy: -31.406 flat angles P-C4'-P energy: -23.657 tors. eta vs tors. theta energy: -42.938 Dist. restrs. and SS energy: 2.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -480.884591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.884591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.553702 (E_RNA) where: Base-Base interactions energy: -341.625 where: short stacking energy: -125.063 Base-Backbone interact. energy: 0.704 local terms energy: -142.632423 where: bonds (distance) C4'-P energy: -31.290 bonds (distance) P-C4' energy: -28.437 flat angles C4'-P-C4' energy: -34.965 flat angles P-C4'-P energy: -21.005 tors. eta vs tors. theta energy: -26.936 Dist. restrs. and SS energy: 2.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -457.842571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.842571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.752299 (E_RNA) where: Base-Base interactions energy: -321.416 where: short stacking energy: -125.458 Base-Backbone interact. energy: -0.541 local terms energy: -145.795415 where: bonds (distance) C4'-P energy: -22.326 bonds (distance) P-C4' energy: -30.249 flat angles C4'-P-C4' energy: -31.329 flat angles P-C4'-P energy: -22.288 tors. eta vs tors. theta energy: -39.604 Dist. restrs. and SS energy: 9.910 (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: 1 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -684.720603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.720603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.872436 (E_RNA) where: Base-Base interactions energy: -481.139 where: short stacking energy: -190.489 Base-Backbone interact. energy: 0.791 local terms energy: -204.524039 where: bonds (distance) C4'-P energy: -34.504 bonds (distance) P-C4' energy: -38.667 flat angles C4'-P-C4' energy: -44.735 flat angles P-C4'-P energy: -30.461 tors. eta vs tors. theta energy: -56.158 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -675.973789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.973789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.513848 (E_RNA) where: Base-Base interactions energy: -481.788 where: short stacking energy: -191.881 Base-Backbone interact. energy: 0.045 local terms energy: -194.770982 where: bonds (distance) C4'-P energy: -30.018 bonds (distance) P-C4' energy: -31.566 flat angles C4'-P-C4' energy: -40.859 flat angles P-C4'-P energy: -30.291 tors. eta vs tors. theta energy: -62.037 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: 4 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -628.446164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.446164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.895431 (E_RNA) where: Base-Base interactions energy: -452.294 where: short stacking energy: -178.410 Base-Backbone interact. energy: -0.900 local terms energy: -176.701485 where: bonds (distance) C4'-P energy: -32.894 bonds (distance) P-C4' energy: -34.074 flat angles C4'-P-C4' energy: -32.605 flat angles P-C4'-P energy: -27.359 tors. eta vs tors. theta energy: -49.770 Dist. restrs. and SS energy: 1.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -592.208528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.208528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.048209 (E_RNA) where: Base-Base interactions energy: -397.856 where: short stacking energy: -150.691 Base-Backbone interact. energy: -0.059 local terms energy: -196.133017 where: bonds (distance) C4'-P energy: -42.687 bonds (distance) P-C4' energy: -36.966 flat angles C4'-P-C4' energy: -40.293 flat angles P-C4'-P energy: -31.024 tors. eta vs tors. theta energy: -45.163 Dist. restrs. and SS energy: 1.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -604.973125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.973125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.702813 (E_RNA) where: Base-Base interactions energy: -432.813 where: short stacking energy: -178.291 Base-Backbone interact. energy: 0.064 local terms energy: -172.954207 where: bonds (distance) C4'-P energy: -25.988 bonds (distance) P-C4' energy: -28.475 flat angles C4'-P-C4' energy: -42.505 flat angles P-C4'-P energy: -27.181 tors. eta vs tors. theta energy: -48.806 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: 6 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -569.311752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.311752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.218118 (E_RNA) where: Base-Base interactions energy: -401.780 where: short stacking energy: -157.105 Base-Backbone interact. energy: -0.086 local terms energy: -168.352718 where: bonds (distance) C4'-P energy: -31.154 bonds (distance) P-C4' energy: -37.963 flat angles C4'-P-C4' energy: -33.878 flat angles P-C4'-P energy: -29.871 tors. eta vs tors. theta energy: -35.486 Dist. restrs. and SS energy: 0.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -533.910002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.910002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.398237 (E_RNA) where: Base-Base interactions energy: -369.833 where: short stacking energy: -145.479 Base-Backbone interact. energy: -0.276 local terms energy: -168.289245 where: bonds (distance) C4'-P energy: -27.930 bonds (distance) P-C4' energy: -39.936 flat angles C4'-P-C4' energy: -36.773 flat angles P-C4'-P energy: -22.770 tors. eta vs tors. theta energy: -40.879 Dist. restrs. and SS energy: 4.488 (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: 7 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -530.403592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.403592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.512166 (E_RNA) where: Base-Base interactions energy: -369.528 where: short stacking energy: -142.138 Base-Backbone interact. energy: 0.178 local terms energy: -167.162701 where: bonds (distance) C4'-P energy: -28.955 bonds (distance) P-C4' energy: -34.322 flat angles C4'-P-C4' energy: -36.177 flat angles P-C4'-P energy: -28.478 tors. eta vs tors. theta energy: -39.230 Dist. restrs. and SS energy: 6.109 (S_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: 13 Temperature: 1.300000 Total energy: -491.210731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.210731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.977704 (E_RNA) where: Base-Base interactions energy: -352.596 where: short stacking energy: -134.773 Base-Backbone interact. energy: 3.018 local terms energy: -143.400136 where: bonds (distance) C4'-P energy: -25.597 bonds (distance) P-C4' energy: -32.344 flat angles C4'-P-C4' energy: -28.175 flat angles P-C4'-P energy: -26.559 tors. eta vs tors. theta energy: -30.725 Dist. restrs. and SS energy: 1.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -471.961359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.961359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.627912 (E_RNA) where: Base-Base interactions energy: -339.678 where: short stacking energy: -129.835 Base-Backbone interact. energy: -0.745 local terms energy: -136.204775 where: bonds (distance) C4'-P energy: -21.068 bonds (distance) P-C4' energy: -30.201 flat angles C4'-P-C4' energy: -33.659 flat angles P-C4'-P energy: -18.721 tors. eta vs tors. theta energy: -32.555 Dist. restrs. and SS energy: 4.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -687.405728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.405728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.979743 (E_RNA) where: Base-Base interactions energy: -476.552 where: short stacking energy: -190.193 Base-Backbone interact. energy: 0.215 local terms energy: -211.643121 where: bonds (distance) C4'-P energy: -40.313 bonds (distance) P-C4' energy: -38.168 flat angles C4'-P-C4' energy: -40.204 flat angles P-C4'-P energy: -32.877 tors. eta vs tors. theta energy: -60.081 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: 2, replica: 1 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -668.945843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.945843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.567385 (E_RNA) where: Base-Base interactions energy: -466.182 where: short stacking energy: -170.760 Base-Backbone interact. energy: -0.761 local terms energy: -202.624481 where: bonds (distance) C4'-P energy: -42.787 bonds (distance) P-C4' energy: -33.565 flat angles C4'-P-C4' energy: -39.145 flat angles P-C4'-P energy: -32.903 tors. eta vs tors. theta energy: -54.224 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -622.587999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.587999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.569442 (E_RNA) where: Base-Base interactions energy: -439.196 where: short stacking energy: -170.984 Base-Backbone interact. energy: -0.263 local terms energy: -185.110003 where: bonds (distance) C4'-P energy: -34.553 bonds (distance) P-C4' energy: -36.295 flat angles C4'-P-C4' energy: -38.034 flat angles P-C4'-P energy: -28.472 tors. eta vs tors. theta energy: -47.755 Dist. restrs. and SS energy: 1.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -596.508065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.508065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.872118 (E_RNA) where: Base-Base interactions energy: -423.544 where: short stacking energy: -167.835 Base-Backbone interact. energy: -0.307 local terms energy: -175.021563 where: bonds (distance) C4'-P energy: -29.049 bonds (distance) P-C4' energy: -32.448 flat angles C4'-P-C4' energy: -33.885 flat angles P-C4'-P energy: -23.658 tors. eta vs tors. theta energy: -55.982 Dist. restrs. and SS energy: 2.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -595.040122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.040122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.485061 (E_RNA) where: Base-Base interactions energy: -420.214 where: short stacking energy: -160.948 Base-Backbone interact. energy: -0.737 local terms energy: -174.534738 where: bonds (distance) C4'-P energy: -34.421 bonds (distance) P-C4' energy: -28.625 flat angles C4'-P-C4' energy: -36.835 flat angles P-C4'-P energy: -28.658 tors. eta vs tors. theta energy: -45.997 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: 6, replica: 9 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -608.730854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.730854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.047711 (E_RNA) where: Base-Base interactions energy: -429.031 where: short stacking energy: -178.637 Base-Backbone interact. energy: 0.313 local terms energy: -180.330378 where: bonds (distance) C4'-P energy: -32.493 bonds (distance) P-C4' energy: -36.475 flat angles C4'-P-C4' energy: -34.446 flat angles P-C4'-P energy: -23.560 tors. eta vs tors. theta energy: -53.357 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: 7 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -561.995124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.995124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.218877 (E_RNA) where: Base-Base interactions energy: -398.339 where: short stacking energy: -152.453 Base-Backbone interact. energy: -0.225 local terms energy: -163.654963 where: bonds (distance) C4'-P energy: -37.498 bonds (distance) P-C4' energy: -34.482 flat angles C4'-P-C4' energy: -36.296 flat angles P-C4'-P energy: -15.754 tors. eta vs tors. theta energy: -39.625 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: 3 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -508.596487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.596487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.019417 (E_RNA) where: Base-Base interactions energy: -362.391 where: short stacking energy: -146.610 Base-Backbone interact. energy: -0.261 local terms energy: -153.368175 where: bonds (distance) C4'-P energy: -28.909 bonds (distance) P-C4' energy: -31.902 flat angles C4'-P-C4' energy: -31.959 flat angles P-C4'-P energy: -19.754 tors. eta vs tors. theta energy: -40.844 Dist. restrs. and SS energy: 7.423 (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: 5 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -484.860420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.860420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.671210 (E_RNA) where: Base-Base interactions energy: -345.818 where: short stacking energy: -128.666 Base-Backbone interact. energy: -0.227 local terms energy: -140.626724 where: bonds (distance) C4'-P energy: -33.427 bonds (distance) P-C4' energy: -26.464 flat angles C4'-P-C4' energy: -31.485 flat angles P-C4'-P energy: -19.631 tors. eta vs tors. theta energy: -29.620 Dist. restrs. and SS energy: 1.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -482.652103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.652103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.078936 (E_RNA) where: Base-Base interactions energy: -352.586 where: short stacking energy: -146.806 Base-Backbone interact. energy: 0.465 local terms energy: -136.957225 where: bonds (distance) C4'-P energy: -14.518 bonds (distance) P-C4' energy: -26.754 flat angles C4'-P-C4' energy: -31.256 flat angles P-C4'-P energy: -23.266 tors. eta vs tors. theta energy: -41.163 Dist. restrs. and SS energy: 6.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -687.077224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.077224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.988410 (E_RNA) where: Base-Base interactions energy: -475.271 where: short stacking energy: -190.722 Base-Backbone interact. energy: -0.029 local terms energy: -212.687741 where: bonds (distance) C4'-P energy: -41.394 bonds (distance) P-C4' energy: -34.617 flat angles C4'-P-C4' energy: -46.077 flat angles P-C4'-P energy: -30.200 tors. eta vs tors. theta energy: -60.399 Dist. restrs. and SS energy: 0.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -672.406278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.406278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.144165 (E_RNA) where: Base-Base interactions energy: -476.552 where: short stacking energy: -199.372 Base-Backbone interact. energy: -1.443 local terms energy: -195.149278 where: bonds (distance) C4'-P energy: -32.493 bonds (distance) P-C4' energy: -38.498 flat angles C4'-P-C4' energy: -42.176 flat angles P-C4'-P energy: -24.354 tors. eta vs tors. theta energy: -57.629 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -617.439524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.439524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.407436 (E_RNA) where: Base-Base interactions energy: -428.891 where: short stacking energy: -172.593 Base-Backbone interact. energy: -0.251 local terms energy: -193.265077 where: bonds (distance) C4'-P energy: -35.417 bonds (distance) P-C4' energy: -28.114 flat angles C4'-P-C4' energy: -47.243 flat angles P-C4'-P energy: -28.868 tors. eta vs tors. theta energy: -53.623 Dist. restrs. and SS energy: 4.968 (S_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: 15 Temperature: 1.050000 Total energy: -611.340980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.340980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.359775 (E_RNA) where: Base-Base interactions energy: -441.540 where: short stacking energy: -179.338 Base-Backbone interact. energy: -1.119 local terms energy: -171.700621 where: bonds (distance) C4'-P energy: -34.223 bonds (distance) P-C4' energy: -30.656 flat angles C4'-P-C4' energy: -30.992 flat angles P-C4'-P energy: -26.118 tors. eta vs tors. theta energy: -49.712 Dist. restrs. and SS energy: 3.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -589.362807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.362807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.990757 (E_RNA) where: Base-Base interactions energy: -403.479 where: short stacking energy: -159.119 Base-Backbone interact. energy: -0.057 local terms energy: -187.453983 where: bonds (distance) C4'-P energy: -31.564 bonds (distance) P-C4' energy: -35.770 flat angles C4'-P-C4' energy: -41.355 flat angles P-C4'-P energy: -27.015 tors. eta vs tors. theta energy: -51.750 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: 6, replica: 9 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -618.896799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.896799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.346476 (E_RNA) where: Base-Base interactions energy: -441.420 where: short stacking energy: -185.748 Base-Backbone interact. energy: -0.059 local terms energy: -177.867416 where: bonds (distance) C4'-P energy: -27.776 bonds (distance) P-C4' energy: -31.685 flat angles C4'-P-C4' energy: -33.303 flat angles P-C4'-P energy: -23.586 tors. eta vs tors. theta energy: -61.517 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: 7 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -557.250237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.250237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.716942 (E_RNA) where: Base-Base interactions energy: -395.885 where: short stacking energy: -142.971 Base-Backbone interact. energy: -0.382 local terms energy: -161.449676 where: bonds (distance) C4'-P energy: -31.770 bonds (distance) P-C4' energy: -31.050 flat angles C4'-P-C4' energy: -34.433 flat angles P-C4'-P energy: -29.361 tors. eta vs tors. theta energy: -34.837 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: 3 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -516.350140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.350140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.066004 (E_RNA) where: Base-Base interactions energy: -358.449 where: short stacking energy: -145.693 Base-Backbone interact. energy: -0.440 local terms energy: -165.176494 where: bonds (distance) C4'-P energy: -23.652 bonds (distance) P-C4' energy: -32.767 flat angles C4'-P-C4' energy: -36.424 flat angles P-C4'-P energy: -27.663 tors. eta vs tors. theta energy: -44.671 Dist. restrs. and SS energy: 7.716 (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: 5 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -509.942320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.942320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.865477 (E_RNA) where: Base-Base interactions energy: -351.134 where: short stacking energy: -128.736 Base-Backbone interact. energy: -0.595 local terms energy: -159.136246 where: bonds (distance) C4'-P energy: -32.917 bonds (distance) P-C4' energy: -29.093 flat angles C4'-P-C4' energy: -36.049 flat angles P-C4'-P energy: -23.705 tors. eta vs tors. theta energy: -37.371 Dist. restrs. and SS energy: 0.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -508.121303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.121303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.486036 (E_RNA) where: Base-Base interactions energy: -374.113 where: short stacking energy: -153.257 Base-Backbone interact. energy: -0.155 local terms energy: -139.217768 where: bonds (distance) C4'-P energy: -21.772 bonds (distance) P-C4' energy: -28.608 flat angles C4'-P-C4' energy: -25.775 flat angles P-C4'-P energy: -19.617 tors. eta vs tors. theta energy: -43.445 Dist. restrs. and SS energy: 5.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -694.766023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.766023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.778442 (E_RNA) where: Base-Base interactions energy: -481.067 where: short stacking energy: -198.978 Base-Backbone interact. energy: -0.520 local terms energy: -213.191504 where: bonds (distance) C4'-P energy: -36.947 bonds (distance) P-C4' energy: -35.567 flat angles C4'-P-C4' energy: -40.361 flat angles P-C4'-P energy: -33.611 tors. eta vs tors. theta energy: -66.705 Dist. restrs. and SS energy: 0.012 (S_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: 16 Temperature: 0.950000 Total energy: -670.937363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.937363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.031072 (E_RNA) where: Base-Base interactions energy: -484.019 where: short stacking energy: -187.709 Base-Backbone interact. energy: -0.237 local terms energy: -186.774450 where: bonds (distance) C4'-P energy: -29.138 bonds (distance) P-C4' energy: -30.802 flat angles C4'-P-C4' energy: -38.313 flat angles P-C4'-P energy: -31.045 tors. eta vs tors. theta energy: -57.475 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: 3, replica: 2 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -621.307386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.307386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.822975 (E_RNA) where: Base-Base interactions energy: -435.363 where: short stacking energy: -180.740 Base-Backbone interact. energy: -0.456 local terms energy: -188.004274 where: bonds (distance) C4'-P energy: -36.656 bonds (distance) P-C4' energy: -33.587 flat angles C4'-P-C4' energy: -38.336 flat angles P-C4'-P energy: -28.753 tors. eta vs tors. theta energy: -50.671 Dist. restrs. and SS energy: 2.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -602.009858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.009858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.104619 (E_RNA) where: Base-Base interactions energy: -426.377 where: short stacking energy: -170.721 Base-Backbone interact. energy: -2.012 local terms energy: -176.715550 where: bonds (distance) C4'-P energy: -38.312 bonds (distance) P-C4' energy: -38.386 flat angles C4'-P-C4' energy: -33.808 flat angles P-C4'-P energy: -16.345 tors. eta vs tors. theta energy: -49.864 Dist. restrs. and SS energy: 3.095 (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: 9 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -655.093357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.093357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.184910 (E_RNA) where: Base-Base interactions energy: -466.680 where: short stacking energy: -186.476 Base-Backbone interact. energy: -0.307 local terms energy: -188.198027 where: bonds (distance) C4'-P energy: -25.767 bonds (distance) P-C4' energy: -30.982 flat angles C4'-P-C4' energy: -42.250 flat angles P-C4'-P energy: -29.278 tors. eta vs tors. theta energy: -59.922 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -568.883674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.883674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.345700 (E_RNA) where: Base-Base interactions energy: -415.852 where: short stacking energy: -161.458 Base-Backbone interact. energy: 0.010 local terms energy: -154.504413 where: bonds (distance) C4'-P energy: -18.772 bonds (distance) P-C4' energy: -31.559 flat angles C4'-P-C4' energy: -37.759 flat angles P-C4'-P energy: -20.409 tors. eta vs tors. theta energy: -46.004 Dist. restrs. and SS energy: 1.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -564.506007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.506007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.863197 (E_RNA) where: Base-Base interactions energy: -394.715 where: short stacking energy: -157.367 Base-Backbone interact. energy: -0.964 local terms energy: -170.183933 where: bonds (distance) C4'-P energy: -27.822 bonds (distance) P-C4' energy: -32.705 flat angles C4'-P-C4' energy: -43.016 flat angles P-C4'-P energy: -24.625 tors. eta vs tors. theta energy: -42.016 Dist. restrs. and SS energy: 1.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -573.312347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.312347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.488780 (E_RNA) where: Base-Base interactions energy: -403.858 where: short stacking energy: -159.025 Base-Backbone interact. energy: -0.308 local terms energy: -171.322513 where: bonds (distance) C4'-P energy: -34.582 bonds (distance) P-C4' energy: -27.390 flat angles C4'-P-C4' energy: -39.239 flat angles P-C4'-P energy: -20.429 tors. eta vs tors. theta energy: -49.682 Dist. restrs. and SS energy: 2.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -503.735041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.735041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.551636 (E_RNA) where: Base-Base interactions energy: -351.556 where: short stacking energy: -148.391 Base-Backbone interact. energy: -0.130 local terms energy: -154.865503 where: bonds (distance) C4'-P energy: -27.740 bonds (distance) P-C4' energy: -33.463 flat angles C4'-P-C4' energy: -36.235 flat angles P-C4'-P energy: -18.966 tors. eta vs tors. theta energy: -38.462 Dist. restrs. and SS energy: 2.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -506.301409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.301409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.209565 (E_RNA) where: Base-Base interactions energy: -353.909 where: short stacking energy: -138.275 Base-Backbone interact. energy: 0.877 local terms energy: -155.177787 where: bonds (distance) C4'-P energy: -31.555 bonds (distance) P-C4' energy: -32.987 flat angles C4'-P-C4' energy: -37.575 flat angles P-C4'-P energy: -18.372 tors. eta vs tors. theta energy: -34.689 Dist. restrs. and SS energy: 1.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -698.106635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.106635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.737319 (E_RNA) where: Base-Base interactions energy: -487.348 where: short stacking energy: -195.424 Base-Backbone interact. energy: -0.133 local terms energy: -211.256279 where: bonds (distance) C4'-P energy: -39.025 bonds (distance) P-C4' energy: -38.485 flat angles C4'-P-C4' energy: -42.531 flat angles P-C4'-P energy: -27.519 tors. eta vs tors. theta energy: -63.696 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: 17 Temperature: 0.950000 Total energy: -691.869546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.869546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.055948 (E_RNA) where: Base-Base interactions energy: -484.181 where: short stacking energy: -204.867 Base-Backbone interact. energy: -0.161 local terms energy: -207.713764 where: bonds (distance) C4'-P energy: -36.234 bonds (distance) P-C4' energy: -38.866 flat angles C4'-P-C4' energy: -43.841 flat angles P-C4'-P energy: -28.287 tors. eta vs tors. theta energy: -60.485 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: 2 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -605.725126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.725126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.712616 (E_RNA) where: Base-Base interactions energy: -418.053 where: short stacking energy: -159.229 Base-Backbone interact. energy: -0.299 local terms energy: -189.360139 where: bonds (distance) C4'-P energy: -42.202 bonds (distance) P-C4' energy: -36.643 flat angles C4'-P-C4' energy: -42.700 flat angles P-C4'-P energy: -23.994 tors. eta vs tors. theta energy: -43.822 Dist. restrs. and SS energy: 1.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -664.982556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.982556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.655587 (E_RNA) where: Base-Base interactions energy: -461.513 where: short stacking energy: -198.954 Base-Backbone interact. energy: -0.027 local terms energy: -204.115537 where: bonds (distance) C4'-P energy: -30.676 bonds (distance) P-C4' energy: -38.552 flat angles C4'-P-C4' energy: -40.828 flat angles P-C4'-P energy: -29.036 tors. eta vs tors. theta energy: -65.024 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: 5, replica: 4 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -607.622274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.622274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.094625 (E_RNA) where: Base-Base interactions energy: -435.023 where: short stacking energy: -180.662 Base-Backbone interact. energy: -0.319 local terms energy: -179.752736 where: bonds (distance) C4'-P energy: -33.566 bonds (distance) P-C4' energy: -33.788 flat angles C4'-P-C4' energy: -34.588 flat angles P-C4'-P energy: -27.450 tors. eta vs tors. theta energy: -50.361 Dist. restrs. and SS energy: 7.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -596.025594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.025594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.085930 (E_RNA) where: Base-Base interactions energy: -424.600 where: short stacking energy: -168.443 Base-Backbone interact. energy: -0.567 local terms energy: -170.919377 where: bonds (distance) C4'-P energy: -34.068 bonds (distance) P-C4' energy: -26.309 flat angles C4'-P-C4' energy: -36.285 flat angles P-C4'-P energy: -28.801 tors. eta vs tors. theta energy: -45.457 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: 7, replica: 6 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -540.254053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.254053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.236507 (E_RNA) where: Base-Base interactions energy: -387.637 where: short stacking energy: -143.847 Base-Backbone interact. energy: 2.251 local terms energy: -155.850212 where: bonds (distance) C4'-P energy: -30.191 bonds (distance) P-C4' energy: -31.351 flat angles C4'-P-C4' energy: -39.436 flat angles P-C4'-P energy: -15.131 tors. eta vs tors. theta energy: -39.741 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: 8, replica: 3 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -577.602379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.602379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.330661 (E_RNA) where: Base-Base interactions energy: -405.022 where: short stacking energy: -161.724 Base-Backbone interact. energy: -1.300 local terms energy: -174.009040 where: bonds (distance) C4'-P energy: -35.344 bonds (distance) P-C4' energy: -27.508 flat angles C4'-P-C4' energy: -41.026 flat angles P-C4'-P energy: -25.472 tors. eta vs tors. theta energy: -44.659 Dist. restrs. and SS energy: 2.728 (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: 17 Temperature: 1.300000 Total energy: -495.795614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.795614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.891970 (E_RNA) where: Base-Base interactions energy: -337.002 where: short stacking energy: -129.604 Base-Backbone interact. energy: -1.174 local terms energy: -160.715941 where: bonds (distance) C4'-P energy: -36.118 bonds (distance) P-C4' energy: -29.841 flat angles C4'-P-C4' energy: -36.183 flat angles P-C4'-P energy: -20.257 tors. eta vs tors. theta energy: -38.317 Dist. restrs. and SS energy: 3.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -506.119948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.119948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.566896 (E_RNA) where: Base-Base interactions energy: -351.989 where: short stacking energy: -134.337 Base-Backbone interact. energy: -0.579 local terms energy: -155.998632 where: bonds (distance) C4'-P energy: -27.975 bonds (distance) P-C4' energy: -33.380 flat angles C4'-P-C4' energy: -30.334 flat angles P-C4'-P energy: -27.946 tors. eta vs tors. theta energy: -36.364 Dist. restrs. and SS energy: 2.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -711.614338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.614338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.819070 (E_RNA) where: Base-Base interactions energy: -501.710 where: short stacking energy: -211.861 Base-Backbone interact. energy: -0.168 local terms energy: -209.940564 where: bonds (distance) C4'-P energy: -37.296 bonds (distance) P-C4' energy: -37.954 flat angles C4'-P-C4' energy: -46.786 flat angles P-C4'-P energy: -29.222 tors. eta vs tors. theta energy: -58.683 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: 1 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -694.688297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.688297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.749243 (E_RNA) where: Base-Base interactions energy: -483.517 where: short stacking energy: -198.978 Base-Backbone interact. energy: -0.149 local terms energy: -211.082807 where: bonds (distance) C4'-P energy: -33.818 bonds (distance) P-C4' energy: -37.338 flat angles C4'-P-C4' energy: -43.259 flat angles P-C4'-P energy: -31.187 tors. eta vs tors. theta energy: -65.482 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: 3, replica: 9 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -664.353868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.353868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.858068 (E_RNA) where: Base-Base interactions energy: -461.951 where: short stacking energy: -190.615 Base-Backbone interact. energy: 0.943 local terms energy: -203.849254 where: bonds (distance) C4'-P energy: -37.542 bonds (distance) P-C4' energy: -36.201 flat angles C4'-P-C4' energy: -37.392 flat angles P-C4'-P energy: -32.204 tors. eta vs tors. theta energy: -60.510 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -592.966544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.966544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.089554 (E_RNA) where: Base-Base interactions energy: -412.636 where: short stacking energy: -168.979 Base-Backbone interact. energy: -0.032 local terms energy: -185.421331 where: bonds (distance) C4'-P energy: -35.709 bonds (distance) P-C4' energy: -34.375 flat angles C4'-P-C4' energy: -34.786 flat angles P-C4'-P energy: -30.784 tors. eta vs tors. theta energy: -49.767 Dist. restrs. and SS energy: 5.123 (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: 4 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -610.382961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.382961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.811337 (E_RNA) where: Base-Base interactions energy: -438.074 where: short stacking energy: -182.151 Base-Backbone interact. energy: 0.666 local terms energy: -173.403690 where: bonds (distance) C4'-P energy: -32.099 bonds (distance) P-C4' energy: -36.949 flat angles C4'-P-C4' energy: -33.642 flat angles P-C4'-P energy: -18.893 tors. eta vs tors. theta energy: -51.821 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -598.200834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.200834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.709827 (E_RNA) where: Base-Base interactions energy: -411.211 where: short stacking energy: -170.947 Base-Backbone interact. energy: -0.412 local terms energy: -187.087084 where: bonds (distance) C4'-P energy: -35.014 bonds (distance) P-C4' energy: -39.836 flat angles C4'-P-C4' energy: -38.140 flat angles P-C4'-P energy: -28.461 tors. eta vs tors. theta energy: -45.636 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: 7, replica: 3 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -633.432314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.432314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.858093 (E_RNA) where: Base-Base interactions energy: -434.888 where: short stacking energy: -179.133 Base-Backbone interact. energy: -0.186 local terms energy: -198.784361 where: bonds (distance) C4'-P energy: -35.668 bonds (distance) P-C4' energy: -39.218 flat angles C4'-P-C4' energy: -38.365 flat angles P-C4'-P energy: -30.490 tors. eta vs tors. theta energy: -55.044 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: 6 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -527.151603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.151603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.050243 (E_RNA) where: Base-Base interactions energy: -373.292 where: short stacking energy: -145.238 Base-Backbone interact. energy: -1.166 local terms energy: -154.591708 where: bonds (distance) C4'-P energy: -28.142 bonds (distance) P-C4' energy: -35.228 flat angles C4'-P-C4' energy: -25.524 flat angles P-C4'-P energy: -20.048 tors. eta vs tors. theta energy: -45.650 Dist. restrs. and SS energy: 1.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -539.167404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.167404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.528050 (E_RNA) where: Base-Base interactions energy: -377.428 where: short stacking energy: -137.030 Base-Backbone interact. energy: 1.070 local terms energy: -164.170156 where: bonds (distance) C4'-P energy: -37.402 bonds (distance) P-C4' energy: -35.360 flat angles C4'-P-C4' energy: -33.751 flat angles P-C4'-P energy: -21.630 tors. eta vs tors. theta energy: -36.028 Dist. restrs. and SS energy: 1.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -480.902655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.902655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.385372 (E_RNA) where: Base-Base interactions energy: -343.349 where: short stacking energy: -138.448 Base-Backbone interact. energy: -0.027 local terms energy: -141.009606 where: bonds (distance) C4'-P energy: -26.690 bonds (distance) P-C4' energy: -27.723 flat angles C4'-P-C4' energy: -28.508 flat angles P-C4'-P energy: -15.444 tors. eta vs tors. theta energy: -42.644 Dist. restrs. and SS energy: 3.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -694.186197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.186197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.271704 (E_RNA) where: Base-Base interactions energy: -485.327 where: short stacking energy: -200.593 Base-Backbone interact. energy: -0.004 local terms energy: -208.940108 where: bonds (distance) C4'-P energy: -36.657 bonds (distance) P-C4' energy: -37.142 flat angles C4'-P-C4' energy: -45.710 flat angles P-C4'-P energy: -26.055 tors. eta vs tors. theta energy: -63.376 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: 2, replica: 9 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -691.055208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.055208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.216895 (E_RNA) where: Base-Base interactions energy: -487.641 where: short stacking energy: -199.206 Base-Backbone interact. energy: -0.009 local terms energy: -203.566817 where: bonds (distance) C4'-P energy: -33.359 bonds (distance) P-C4' energy: -31.797 flat angles C4'-P-C4' energy: -40.729 flat angles P-C4'-P energy: -35.214 tors. eta vs tors. theta energy: -62.468 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: 1 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -668.098307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.098307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.353611 (E_RNA) where: Base-Base interactions energy: -469.547 where: short stacking energy: -201.369 Base-Backbone interact. energy: -0.104 local terms energy: -198.702917 where: bonds (distance) C4'-P energy: -34.417 bonds (distance) P-C4' energy: -38.976 flat angles C4'-P-C4' energy: -41.155 flat angles P-C4'-P energy: -25.293 tors. eta vs tors. theta energy: -58.862 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: 4 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -639.823269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.823269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.200749 (E_RNA) where: Base-Base interactions energy: -438.358 where: short stacking energy: -186.141 Base-Backbone interact. energy: 1.132 local terms energy: -202.974159 where: bonds (distance) C4'-P energy: -41.512 bonds (distance) P-C4' energy: -39.862 flat angles C4'-P-C4' energy: -41.294 flat angles P-C4'-P energy: -28.755 tors. eta vs tors. theta energy: -51.551 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: 2 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -603.768757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.768757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.633631 (E_RNA) where: Base-Base interactions energy: -422.638 where: short stacking energy: -170.456 Base-Backbone interact. energy: -0.333 local terms energy: -183.662004 where: bonds (distance) C4'-P energy: -39.019 bonds (distance) P-C4' energy: -33.023 flat angles C4'-P-C4' energy: -40.382 flat angles P-C4'-P energy: -20.871 tors. eta vs tors. theta energy: -50.366 Dist. restrs. and SS energy: 2.865 (S_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: 19 Temperature: 1.150000 Total energy: -634.038596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.038596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.292239 (E_RNA) where: Base-Base interactions energy: -443.632 where: short stacking energy: -185.792 Base-Backbone interact. energy: -0.168 local terms energy: -190.491475 where: bonds (distance) C4'-P energy: -29.281 bonds (distance) P-C4' energy: -31.328 flat angles C4'-P-C4' energy: -41.989 flat angles P-C4'-P energy: -26.219 tors. eta vs tors. theta energy: -61.675 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: 7 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -591.526812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.526812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.100663 (E_RNA) where: Base-Base interactions energy: -421.003 where: short stacking energy: -165.819 Base-Backbone interact. energy: -0.327 local terms energy: -170.770132 where: bonds (distance) C4'-P energy: -36.802 bonds (distance) P-C4' energy: -22.409 flat angles C4'-P-C4' energy: -30.845 flat angles P-C4'-P energy: -32.149 tors. eta vs tors. theta energy: -48.566 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: 6 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -530.312034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.312034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.365890 (E_RNA) where: Base-Base interactions energy: -383.600 where: short stacking energy: -150.149 Base-Backbone interact. energy: -0.371 local terms energy: -147.394596 where: bonds (distance) C4'-P energy: -31.826 bonds (distance) P-C4' energy: -27.878 flat angles C4'-P-C4' energy: -30.459 flat angles P-C4'-P energy: -16.875 tors. eta vs tors. theta energy: -40.357 Dist. restrs. and SS energy: 1.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -507.421212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.421212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.004713 (E_RNA) where: Base-Base interactions energy: -359.066 where: short stacking energy: -149.819 Base-Backbone interact. energy: -1.224 local terms energy: -150.714422 where: bonds (distance) C4'-P energy: -34.804 bonds (distance) P-C4' energy: -33.069 flat angles C4'-P-C4' energy: -23.860 flat angles P-C4'-P energy: -17.362 tors. eta vs tors. theta energy: -41.619 Dist. restrs. and SS energy: 3.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -472.248597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.248597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.801594 (E_RNA) where: Base-Base interactions energy: -338.979 where: short stacking energy: -123.959 Base-Backbone interact. energy: -0.090 local terms energy: -135.732248 where: bonds (distance) C4'-P energy: -21.462 bonds (distance) P-C4' energy: -31.306 flat angles C4'-P-C4' energy: -28.524 flat angles P-C4'-P energy: -20.357 tors. eta vs tors. theta energy: -34.083 Dist. restrs. and SS energy: 2.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -706.882652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.882652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.457996 (E_RNA) where: Base-Base interactions energy: -493.046 where: short stacking energy: -204.574 Base-Backbone interact. energy: 0.577 local terms energy: -214.988850 where: bonds (distance) C4'-P energy: -39.474 bonds (distance) P-C4' energy: -42.268 flat angles C4'-P-C4' energy: -38.778 flat angles P-C4'-P energy: -32.955 tors. eta vs tors. theta energy: -61.513 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: 2, replica: 8 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -698.551866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.551866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.519325 (E_RNA) where: Base-Base interactions energy: -480.776 where: short stacking energy: -198.252 Base-Backbone interact. energy: -0.454 local terms energy: -218.289370 where: bonds (distance) C4'-P energy: -43.355 bonds (distance) P-C4' energy: -34.697 flat angles C4'-P-C4' energy: -41.903 flat angles P-C4'-P energy: -27.591 tors. eta vs tors. theta energy: -70.743 Dist. restrs. and SS energy: 0.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -658.671088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.671088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.166289 (E_RNA) where: Base-Base interactions energy: -452.734 where: short stacking energy: -192.609 Base-Backbone interact. energy: -0.099 local terms energy: -206.333472 where: bonds (distance) C4'-P energy: -38.559 bonds (distance) P-C4' energy: -38.544 flat angles C4'-P-C4' energy: -42.281 flat angles P-C4'-P energy: -29.729 tors. eta vs tors. theta energy: -57.220 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -627.231334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.231334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.809235 (E_RNA) where: Base-Base interactions energy: -430.972 where: short stacking energy: -172.225 Base-Backbone interact. energy: -0.741 local terms energy: -196.096975 where: bonds (distance) C4'-P energy: -35.829 bonds (distance) P-C4' energy: -37.794 flat angles C4'-P-C4' energy: -38.329 flat angles P-C4'-P energy: -30.598 tors. eta vs tors. theta energy: -53.547 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -660.621965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.621965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.178940 (E_RNA) where: Base-Base interactions energy: -460.588 where: short stacking energy: -194.862 Base-Backbone interact. energy: -0.257 local terms energy: -200.334208 where: bonds (distance) C4'-P energy: -30.068 bonds (distance) P-C4' energy: -40.686 flat angles C4'-P-C4' energy: -37.494 flat angles P-C4'-P energy: -32.345 tors. eta vs tors. theta energy: -59.740 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: 6, replica: 2 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -578.864171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.864171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.558285 (E_RNA) where: Base-Base interactions energy: -410.612 where: short stacking energy: -167.457 Base-Backbone interact. energy: 1.080 local terms energy: -173.026558 where: bonds (distance) C4'-P energy: -32.538 bonds (distance) P-C4' energy: -36.523 flat angles C4'-P-C4' energy: -38.670 flat angles P-C4'-P energy: -24.264 tors. eta vs tors. theta energy: -41.031 Dist. restrs. and SS energy: 3.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -598.632669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.632669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.005715 (E_RNA) where: Base-Base interactions energy: -428.682 where: short stacking energy: -169.703 Base-Backbone interact. energy: -0.492 local terms energy: -169.831636 where: bonds (distance) C4'-P energy: -40.453 bonds (distance) P-C4' energy: -25.278 flat angles C4'-P-C4' energy: -33.048 flat angles P-C4'-P energy: -21.697 tors. eta vs tors. theta energy: -49.355 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: 6 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -508.633712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.633712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.149737 (E_RNA) where: Base-Base interactions energy: -372.139 where: short stacking energy: -146.738 Base-Backbone interact. energy: -0.206 local terms energy: -140.804198 where: bonds (distance) C4'-P energy: -29.285 bonds (distance) P-C4' energy: -36.333 flat angles C4'-P-C4' energy: -33.040 flat angles P-C4'-P energy: -8.744 tors. eta vs tors. theta energy: -33.403 Dist. restrs. and SS energy: 4.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -477.042780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.042780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.520376 (E_RNA) where: Base-Base interactions energy: -332.142 where: short stacking energy: -134.895 Base-Backbone interact. energy: -0.441 local terms energy: -153.937226 where: bonds (distance) C4'-P energy: -27.401 bonds (distance) P-C4' energy: -36.310 flat angles C4'-P-C4' energy: -35.491 flat angles P-C4'-P energy: -22.610 tors. eta vs tors. theta energy: -32.125 Dist. restrs. and SS energy: 9.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -508.139103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.139103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.234721 (E_RNA) where: Base-Base interactions energy: -358.460 where: short stacking energy: -131.198 Base-Backbone interact. energy: 1.216 local terms energy: -152.990769 where: bonds (distance) C4'-P energy: -27.238 bonds (distance) P-C4' energy: -33.339 flat angles C4'-P-C4' energy: -30.845 flat angles P-C4'-P energy: -26.446 tors. eta vs tors. theta energy: -35.123 Dist. restrs. and SS energy: 2.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -702.616806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.616806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.897299 (E_RNA) where: Base-Base interactions energy: -501.915 where: short stacking energy: -211.169 Base-Backbone interact. energy: -0.009 local terms energy: -200.973018 where: bonds (distance) C4'-P energy: -39.442 bonds (distance) P-C4' energy: -37.008 flat angles C4'-P-C4' energy: -40.866 flat angles P-C4'-P energy: -18.631 tors. eta vs tors. theta energy: -65.027 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: 2, replica: 1 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -681.454159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.454159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.776825 (E_RNA) where: Base-Base interactions energy: -489.130 where: short stacking energy: -195.289 Base-Backbone interact. energy: 0.067 local terms energy: -192.713403 where: bonds (distance) C4'-P energy: -36.820 bonds (distance) P-C4' energy: -31.948 flat angles C4'-P-C4' energy: -38.646 flat angles P-C4'-P energy: -28.359 tors. eta vs tors. theta energy: -56.940 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: 3, replica: 8 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -694.255081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.255081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.370480 (E_RNA) where: Base-Base interactions energy: -491.946 where: short stacking energy: -198.272 Base-Backbone interact. energy: -0.075 local terms energy: -202.350141 where: bonds (distance) C4'-P energy: -32.886 bonds (distance) P-C4' energy: -39.873 flat angles C4'-P-C4' energy: -40.777 flat angles P-C4'-P energy: -28.229 tors. eta vs tors. theta energy: -60.586 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: 4, replica: 3 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -657.342305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.342305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.496120 (E_RNA) where: Base-Base interactions energy: -467.989 where: short stacking energy: -190.580 Base-Backbone interact. energy: -0.114 local terms energy: -191.393041 where: bonds (distance) C4'-P energy: -32.149 bonds (distance) P-C4' energy: -30.325 flat angles C4'-P-C4' energy: -41.871 flat angles P-C4'-P energy: -32.563 tors. eta vs tors. theta energy: -54.485 Dist. restrs. and SS energy: 2.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -616.100748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.100748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.405754 (E_RNA) where: Base-Base interactions energy: -427.942 where: short stacking energy: -170.968 Base-Backbone interact. energy: -0.180 local terms energy: -188.283515 where: bonds (distance) C4'-P energy: -31.603 bonds (distance) P-C4' energy: -26.606 flat angles C4'-P-C4' energy: -43.155 flat angles P-C4'-P energy: -30.528 tors. eta vs tors. theta energy: -56.391 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: 6, replica: 7 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -627.987245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.987245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.354738 (E_RNA) where: Base-Base interactions energy: -443.542 where: short stacking energy: -188.928 Base-Backbone interact. energy: -0.013 local terms energy: -185.800534 where: bonds (distance) C4'-P energy: -31.468 bonds (distance) P-C4' energy: -33.014 flat angles C4'-P-C4' energy: -39.696 flat angles P-C4'-P energy: -23.836 tors. eta vs tors. theta energy: -57.786 Dist. restrs. and SS energy: 1.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -552.058706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.058706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.120807 (E_RNA) where: Base-Base interactions energy: -395.403 where: short stacking energy: -168.023 Base-Backbone interact. energy: 0.985 local terms energy: -161.702544 where: bonds (distance) C4'-P energy: -29.631 bonds (distance) P-C4' energy: -30.574 flat angles C4'-P-C4' energy: -31.354 flat angles P-C4'-P energy: -24.381 tors. eta vs tors. theta energy: -45.763 Dist. restrs. and SS energy: 4.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -527.265534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.265534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.530246 (E_RNA) where: Base-Base interactions energy: -371.755 where: short stacking energy: -149.214 Base-Backbone interact. energy: -0.684 local terms energy: -157.091698 where: bonds (distance) C4'-P energy: -29.547 bonds (distance) P-C4' energy: -28.469 flat angles C4'-P-C4' energy: -38.041 flat angles P-C4'-P energy: -21.795 tors. eta vs tors. theta energy: -39.240 Dist. restrs. and SS energy: 2.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -479.352363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.352363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.683685 (E_RNA) where: Base-Base interactions energy: -360.212 where: short stacking energy: -139.122 Base-Backbone interact. energy: 7.026 local terms energy: -130.497989 where: bonds (distance) C4'-P energy: -20.134 bonds (distance) P-C4' energy: -31.742 flat angles C4'-P-C4' energy: -30.993 flat angles P-C4'-P energy: -19.674 tors. eta vs tors. theta energy: -27.955 Dist. restrs. and SS energy: 4.331 (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: 10 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -471.996779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.996779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.546250 (E_RNA) where: Base-Base interactions energy: -331.228 where: short stacking energy: -120.515 Base-Backbone interact. energy: -0.688 local terms energy: -141.630606 where: bonds (distance) C4'-P energy: -23.653 bonds (distance) P-C4' energy: -34.066 flat angles C4'-P-C4' energy: -27.097 flat angles P-C4'-P energy: -23.143 tors. eta vs tors. theta energy: -33.672 Dist. restrs. and SS energy: 1.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -712.646704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.646704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.758584 (E_RNA) where: Base-Base interactions energy: -502.687 where: short stacking energy: -211.977 Base-Backbone interact. energy: -0.334 local terms energy: -209.738180 where: bonds (distance) C4'-P energy: -36.197 bonds (distance) P-C4' energy: -42.766 flat angles C4'-P-C4' energy: -40.503 flat angles P-C4'-P energy: -27.667 tors. eta vs tors. theta energy: -62.605 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: 9 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -687.302500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.302500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.657347 (E_RNA) where: Base-Base interactions energy: -473.244 where: short stacking energy: -201.481 Base-Backbone interact. energy: 0.158 local terms energy: -215.570951 where: bonds (distance) C4'-P energy: -41.302 bonds (distance) P-C4' energy: -42.490 flat angles C4'-P-C4' energy: -38.904 flat angles P-C4'-P energy: -30.851 tors. eta vs tors. theta energy: -62.024 Dist. restrs. and SS energy: 1.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -692.795695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.795695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.282572 (E_RNA) where: Base-Base interactions energy: -478.854 where: short stacking energy: -201.466 Base-Backbone interact. energy: -0.125 local terms energy: -214.304433 where: bonds (distance) C4'-P energy: -38.130 bonds (distance) P-C4' energy: -38.571 flat angles C4'-P-C4' energy: -45.858 flat angles P-C4'-P energy: -27.187 tors. eta vs tors. theta energy: -64.559 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -668.778131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.778131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.585153 (E_RNA) where: Base-Base interactions energy: -465.753 where: short stacking energy: -183.935 Base-Backbone interact. energy: -0.792 local terms energy: -204.040081 where: bonds (distance) C4'-P energy: -35.421 bonds (distance) P-C4' energy: -40.039 flat angles C4'-P-C4' energy: -37.413 flat angles P-C4'-P energy: -33.497 tors. eta vs tors. theta energy: -57.671 Dist. restrs. and SS energy: 1.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -637.460240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.460240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.598364 (E_RNA) where: Base-Base interactions energy: -447.835 where: short stacking energy: -182.084 Base-Backbone interact. energy: -0.014 local terms energy: -189.749663 where: bonds (distance) C4'-P energy: -36.580 bonds (distance) P-C4' energy: -37.151 flat angles C4'-P-C4' energy: -42.590 flat angles P-C4'-P energy: -20.202 tors. eta vs tors. theta energy: -53.227 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: 6, replica: 4 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -618.747863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.747863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.277733 (E_RNA) where: Base-Base interactions energy: -447.559 where: short stacking energy: -191.983 Base-Backbone interact. energy: -1.335 local terms energy: -170.383650 where: bonds (distance) C4'-P energy: -25.754 bonds (distance) P-C4' energy: -37.326 flat angles C4'-P-C4' energy: -35.535 flat angles P-C4'-P energy: -23.810 tors. eta vs tors. theta energy: -47.959 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: 7, replica: 5 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -569.359147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.359147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.959366 (E_RNA) where: Base-Base interactions energy: -404.320 where: short stacking energy: -157.543 Base-Backbone interact. energy: -0.889 local terms energy: -164.750276 where: bonds (distance) C4'-P energy: -23.167 bonds (distance) P-C4' energy: -36.026 flat angles C4'-P-C4' energy: -39.358 flat angles P-C4'-P energy: -21.647 tors. eta vs tors. theta energy: -44.552 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -515.732579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.732579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.243249 (E_RNA) where: Base-Base interactions energy: -361.220 where: short stacking energy: -140.963 Base-Backbone interact. energy: 1.159 local terms energy: -158.181988 where: bonds (distance) C4'-P energy: -30.679 bonds (distance) P-C4' energy: -36.459 flat angles C4'-P-C4' energy: -29.961 flat angles P-C4'-P energy: -24.186 tors. eta vs tors. theta energy: -36.898 Dist. restrs. and SS energy: 2.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -473.315712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.315712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.275333 (E_RNA) where: Base-Base interactions energy: -343.367 where: short stacking energy: -126.974 Base-Backbone interact. energy: -0.471 local terms energy: -137.436493 where: bonds (distance) C4'-P energy: -31.659 bonds (distance) P-C4' energy: -31.842 flat angles C4'-P-C4' energy: -19.882 flat angles P-C4'-P energy: -18.128 tors. eta vs tors. theta energy: -35.925 Dist. restrs. and SS energy: 7.960 (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: 22 Temperature: 1.350000 Total energy: -468.976013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.976013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.201689 (E_RNA) where: Base-Base interactions energy: -340.002 where: short stacking energy: -123.123 Base-Backbone interact. energy: -0.693 local terms energy: -129.507187 where: bonds (distance) C4'-P energy: -26.799 bonds (distance) P-C4' energy: -29.947 flat angles C4'-P-C4' energy: -30.498 flat angles P-C4'-P energy: -16.937 tors. eta vs tors. theta energy: -25.326 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: 1, replica: 1 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -697.569159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.569159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.886669 (E_RNA) where: Base-Base interactions energy: -480.326 where: short stacking energy: -207.537 Base-Backbone interact. energy: -0.105 local terms energy: -217.455546 where: bonds (distance) C4'-P energy: -37.739 bonds (distance) P-C4' energy: -39.862 flat angles C4'-P-C4' energy: -41.842 flat angles P-C4'-P energy: -32.200 tors. eta vs tors. theta energy: -65.814 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: 2, replica: 8 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -707.124454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.124454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.319815 (E_RNA) where: Base-Base interactions energy: -491.306 where: short stacking energy: -212.243 Base-Backbone interact. energy: -0.314 local terms energy: -215.699852 where: bonds (distance) C4'-P energy: -39.132 bonds (distance) P-C4' energy: -39.666 flat angles C4'-P-C4' energy: -41.470 flat angles P-C4'-P energy: -30.246 tors. eta vs tors. theta energy: -65.186 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -680.896341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.896341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.579747 (E_RNA) where: Base-Base interactions energy: -482.844 where: short stacking energy: -194.756 Base-Backbone interact. energy: 0.595 local terms energy: -199.330668 where: bonds (distance) C4'-P energy: -38.918 bonds (distance) P-C4' energy: -27.971 flat angles C4'-P-C4' energy: -43.346 flat angles P-C4'-P energy: -27.433 tors. eta vs tors. theta energy: -61.662 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -665.718691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.718691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.562042 (E_RNA) where: Base-Base interactions energy: -474.456 where: short stacking energy: -190.680 Base-Backbone interact. energy: -0.277 local terms energy: -191.828765 where: bonds (distance) C4'-P energy: -28.289 bonds (distance) P-C4' energy: -38.335 flat angles C4'-P-C4' energy: -34.793 flat angles P-C4'-P energy: -33.464 tors. eta vs tors. theta energy: -56.949 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: 5, replica: 7 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -635.701577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.701577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.812090 (E_RNA) where: Base-Base interactions energy: -448.410 where: short stacking energy: -187.171 Base-Backbone interact. energy: -0.036 local terms energy: -187.365440 where: bonds (distance) C4'-P energy: -26.768 bonds (distance) P-C4' energy: -36.236 flat angles C4'-P-C4' energy: -35.265 flat angles P-C4'-P energy: -29.626 tors. eta vs tors. theta energy: -59.470 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: 6, replica: 4 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -598.642194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.642194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.101230 (E_RNA) where: Base-Base interactions energy: -413.581 where: short stacking energy: -167.413 Base-Backbone interact. energy: 0.116 local terms energy: -185.636170 where: bonds (distance) C4'-P energy: -38.929 bonds (distance) P-C4' energy: -35.885 flat angles C4'-P-C4' energy: -35.902 flat angles P-C4'-P energy: -25.796 tors. eta vs tors. theta energy: -49.123 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: 23 Temperature: 1.200000 Total energy: -600.383527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.383527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.968338 (E_RNA) where: Base-Base interactions energy: -430.722 where: short stacking energy: -162.729 Base-Backbone interact. energy: 1.336 local terms energy: -171.582031 where: bonds (distance) C4'-P energy: -28.256 bonds (distance) P-C4' energy: -33.201 flat angles C4'-P-C4' energy: -33.956 flat angles P-C4'-P energy: -27.281 tors. eta vs tors. theta energy: -48.888 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: 8, replica: 2 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -573.975240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.975240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.806064 (E_RNA) where: Base-Base interactions energy: -408.908 where: short stacking energy: -177.814 Base-Backbone interact. energy: -0.745 local terms energy: -167.152497 where: bonds (distance) C4'-P energy: -31.118 bonds (distance) P-C4' energy: -18.680 flat angles C4'-P-C4' energy: -40.185 flat angles P-C4'-P energy: -22.346 tors. eta vs tors. theta energy: -54.824 Dist. restrs. and SS energy: 2.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -499.661258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.661258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.781472 (E_RNA) where: Base-Base interactions energy: -359.231 where: short stacking energy: -130.104 Base-Backbone interact. energy: -0.472 local terms energy: -150.078315 where: bonds (distance) C4'-P energy: -27.205 bonds (distance) P-C4' energy: -30.070 flat angles C4'-P-C4' energy: -39.103 flat angles P-C4'-P energy: -19.132 tors. eta vs tors. theta energy: -34.569 Dist. restrs. and SS energy: 10.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -475.975716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.975716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.563271 (E_RNA) where: Base-Base interactions energy: -337.063 where: short stacking energy: -135.086 Base-Backbone interact. energy: -0.829 local terms energy: -141.671601 where: bonds (distance) C4'-P energy: -33.661 bonds (distance) P-C4' energy: -33.976 flat angles C4'-P-C4' energy: -22.102 flat angles P-C4'-P energy: -22.332 tors. eta vs tors. theta energy: -29.601 Dist. restrs. and SS energy: 3.588 (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: 8 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -718.858981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.858981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.982956 (E_RNA) where: Base-Base interactions energy: -503.055 where: short stacking energy: -207.217 Base-Backbone interact. energy: -0.005 local terms energy: -215.922352 where: bonds (distance) C4'-P energy: -39.505 bonds (distance) P-C4' energy: -35.058 flat angles C4'-P-C4' energy: -46.174 flat angles P-C4'-P energy: -30.740 tors. eta vs tors. theta energy: -64.444 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -689.362224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.362224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.734460 (E_RNA) where: Base-Base interactions energy: -496.533 where: short stacking energy: -200.807 Base-Backbone interact. energy: -0.375 local terms energy: -192.826168 where: bonds (distance) C4'-P energy: -35.855 bonds (distance) P-C4' energy: -31.327 flat angles C4'-P-C4' energy: -39.527 flat angles P-C4'-P energy: -26.896 tors. eta vs tors. theta energy: -59.222 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -694.688508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.688508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.191940 (E_RNA) where: Base-Base interactions energy: -489.770 where: short stacking energy: -208.894 Base-Backbone interact. energy: -0.016 local terms energy: -205.406261 where: bonds (distance) C4'-P energy: -33.827 bonds (distance) P-C4' energy: -32.734 flat angles C4'-P-C4' energy: -41.934 flat angles P-C4'-P energy: -36.445 tors. eta vs tors. theta energy: -60.466 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -653.257513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.257513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.081191 (E_RNA) where: Base-Base interactions energy: -461.870 where: short stacking energy: -184.501 Base-Backbone interact. energy: -0.745 local terms energy: -191.466180 where: bonds (distance) C4'-P energy: -37.144 bonds (distance) P-C4' energy: -37.518 flat angles C4'-P-C4' energy: -35.149 flat angles P-C4'-P energy: -27.032 tors. eta vs tors. theta energy: -54.624 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: 5, replica: 4 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -637.653344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.653344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.879320 (E_RNA) where: Base-Base interactions energy: -449.164 where: short stacking energy: -183.887 Base-Backbone interact. energy: -0.123 local terms energy: -188.592298 where: bonds (distance) C4'-P energy: -37.062 bonds (distance) P-C4' energy: -33.677 flat angles C4'-P-C4' energy: -35.553 flat angles P-C4'-P energy: -29.362 tors. eta vs tors. theta energy: -52.939 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: 7 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -615.070799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.070799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.407263 (E_RNA) where: Base-Base interactions energy: -436.395 where: short stacking energy: -186.657 Base-Backbone interact. energy: -0.499 local terms energy: -178.513266 where: bonds (distance) C4'-P energy: -34.729 bonds (distance) P-C4' energy: -33.261 flat angles C4'-P-C4' energy: -34.346 flat angles P-C4'-P energy: -27.586 tors. eta vs tors. theta energy: -48.592 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: 5 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -585.458283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.458283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.258041 (E_RNA) where: Base-Base interactions energy: -424.145 where: short stacking energy: -173.081 Base-Backbone interact. energy: 2.508 local terms energy: -166.621073 where: bonds (distance) C4'-P energy: -22.374 bonds (distance) P-C4' energy: -35.982 flat angles C4'-P-C4' energy: -33.011 flat angles P-C4'-P energy: -26.646 tors. eta vs tors. theta energy: -48.607 Dist. restrs. and SS energy: 2.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -547.215589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.215589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.549036 (E_RNA) where: Base-Base interactions energy: -391.801 where: short stacking energy: -151.777 Base-Backbone interact. energy: 0.065 local terms energy: -157.813137 where: bonds (distance) C4'-P energy: -26.750 bonds (distance) P-C4' energy: -24.572 flat angles C4'-P-C4' energy: -39.369 flat angles P-C4'-P energy: -24.393 tors. eta vs tors. theta energy: -42.730 Dist. restrs. and SS energy: 2.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -507.925545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.925545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.345480 (E_RNA) where: Base-Base interactions energy: -365.337 where: short stacking energy: -138.380 Base-Backbone interact. energy: -0.238 local terms energy: -142.770085 where: bonds (distance) C4'-P energy: -29.421 bonds (distance) P-C4' energy: -30.908 flat angles C4'-P-C4' energy: -33.001 flat angles P-C4'-P energy: -13.899 tors. eta vs tors. theta energy: -35.542 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: 10 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -485.186887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.186887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.458724 (E_RNA) where: Base-Base interactions energy: -329.109 where: short stacking energy: -126.732 Base-Backbone interact. energy: -0.235 local terms energy: -158.115216 where: bonds (distance) C4'-P energy: -33.331 bonds (distance) P-C4' energy: -37.404 flat angles C4'-P-C4' energy: -30.476 flat angles P-C4'-P energy: -12.199 tors. eta vs tors. theta energy: -44.706 Dist. restrs. and SS energy: 2.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -718.938767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.938767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.084143 (E_RNA) where: Base-Base interactions energy: -501.528 where: short stacking energy: -205.284 Base-Backbone interact. energy: -0.340 local terms energy: -217.216578 where: bonds (distance) C4'-P energy: -35.425 bonds (distance) P-C4' energy: -37.224 flat angles C4'-P-C4' energy: -44.533 flat angles P-C4'-P energy: -32.786 tors. eta vs tors. theta energy: -67.249 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -693.310692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.310692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.734592 (E_RNA) where: Base-Base interactions energy: -480.325 where: short stacking energy: -196.539 Base-Backbone interact. energy: -1.078 local terms energy: -212.331459 where: bonds (distance) C4'-P energy: -39.259 bonds (distance) P-C4' energy: -37.168 flat angles C4'-P-C4' energy: -46.454 flat angles P-C4'-P energy: -31.613 tors. eta vs tors. theta energy: -57.838 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: 3, replica: 9 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -683.136597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.136597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.786815 (E_RNA) where: Base-Base interactions energy: -488.815 where: short stacking energy: -194.637 Base-Backbone interact. energy: -0.417 local terms energy: -194.554765 where: bonds (distance) C4'-P energy: -34.921 bonds (distance) P-C4' energy: -34.636 flat angles C4'-P-C4' energy: -34.964 flat angles P-C4'-P energy: -26.665 tors. eta vs tors. theta energy: -63.369 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: 4 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -634.426877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.426877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.946682 (E_RNA) where: Base-Base interactions energy: -461.320 where: short stacking energy: -192.078 Base-Backbone interact. energy: -0.145 local terms energy: -173.481311 where: bonds (distance) C4'-P energy: -26.641 bonds (distance) P-C4' energy: -31.420 flat angles C4'-P-C4' energy: -33.955 flat angles P-C4'-P energy: -23.769 tors. eta vs tors. theta energy: -57.695 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -641.719419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.719419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.494758 (E_RNA) where: Base-Base interactions energy: -443.683 where: short stacking energy: -186.160 Base-Backbone interact. energy: -0.368 local terms energy: -198.444250 where: bonds (distance) C4'-P energy: -37.947 bonds (distance) P-C4' energy: -32.423 flat angles C4'-P-C4' energy: -41.929 flat angles P-C4'-P energy: -29.512 tors. eta vs tors. theta energy: -56.633 Dist. restrs. and SS energy: 0.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -620.838404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.838404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.419759 (E_RNA) where: Base-Base interactions energy: -434.909 where: short stacking energy: -181.366 Base-Backbone interact. energy: -0.860 local terms energy: -185.651506 where: bonds (distance) C4'-P energy: -36.069 bonds (distance) P-C4' energy: -37.147 flat angles C4'-P-C4' energy: -33.900 flat angles P-C4'-P energy: -26.442 tors. eta vs tors. theta energy: -52.095 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: 7 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -606.350792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.350792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.775197 (E_RNA) where: Base-Base interactions energy: -418.574 where: short stacking energy: -166.656 Base-Backbone interact. energy: -0.269 local terms energy: -187.932748 where: bonds (distance) C4'-P energy: -38.557 bonds (distance) P-C4' energy: -35.104 flat angles C4'-P-C4' energy: -39.092 flat angles P-C4'-P energy: -24.810 tors. eta vs tors. theta energy: -50.369 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: 6 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -521.229230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.229230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.781802 (E_RNA) where: Base-Base interactions energy: -389.274 where: short stacking energy: -148.941 Base-Backbone interact. energy: 0.491 local terms energy: -135.999481 where: bonds (distance) C4'-P energy: -27.416 bonds (distance) P-C4' energy: -29.826 flat angles C4'-P-C4' energy: -36.651 flat angles P-C4'-P energy: -9.684 tors. eta vs tors. theta energy: -32.423 Dist. restrs. and SS energy: 3.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -492.826667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.826667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.261664 (E_RNA) where: Base-Base interactions energy: -365.375 where: short stacking energy: -140.488 Base-Backbone interact. energy: -0.605 local terms energy: -130.281800 where: bonds (distance) C4'-P energy: -19.829 bonds (distance) P-C4' energy: -23.674 flat angles C4'-P-C4' energy: -33.281 flat angles P-C4'-P energy: -24.444 tors. eta vs tors. theta energy: -29.054 Dist. restrs. and SS energy: 3.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -495.438660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.438660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.839239 (E_RNA) where: Base-Base interactions energy: -356.344 where: short stacking energy: -126.634 Base-Backbone interact. energy: 0.049 local terms energy: -139.543795 where: bonds (distance) C4'-P energy: -23.091 bonds (distance) P-C4' energy: -26.782 flat angles C4'-P-C4' energy: -41.388 flat angles P-C4'-P energy: -12.955 tors. eta vs tors. theta energy: -35.328 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -704.543316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.543316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.837735 (E_RNA) where: Base-Base interactions energy: -501.683 where: short stacking energy: -209.389 Base-Backbone interact. energy: -0.204 local terms energy: -202.950947 where: bonds (distance) C4'-P energy: -34.438 bonds (distance) P-C4' energy: -38.118 flat angles C4'-P-C4' energy: -40.816 flat angles P-C4'-P energy: -26.392 tors. eta vs tors. theta energy: -63.186 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -679.989347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.989347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.995012 (E_RNA) where: Base-Base interactions energy: -484.778 where: short stacking energy: -199.830 Base-Backbone interact. energy: -0.104 local terms energy: -197.113977 where: bonds (distance) C4'-P energy: -31.751 bonds (distance) P-C4' energy: -32.845 flat angles C4'-P-C4' energy: -39.027 flat angles P-C4'-P energy: -31.314 tors. eta vs tors. theta energy: -62.176 Dist. restrs. and SS energy: 2.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -674.308843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.308843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.548951 (E_RNA) where: Base-Base interactions energy: -481.683 where: short stacking energy: -194.231 Base-Backbone interact. energy: -0.367 local terms energy: -194.499004 where: bonds (distance) C4'-P energy: -34.215 bonds (distance) P-C4' energy: -39.722 flat angles C4'-P-C4' energy: -42.289 flat angles P-C4'-P energy: -22.828 tors. eta vs tors. theta energy: -55.445 Dist. restrs. and SS energy: 2.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -627.541358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.541358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.019370 (E_RNA) where: Base-Base interactions energy: -436.866 where: short stacking energy: -179.554 Base-Backbone interact. energy: -0.183 local terms energy: -190.969690 where: bonds (distance) C4'-P energy: -32.235 bonds (distance) P-C4' energy: -35.230 flat angles C4'-P-C4' energy: -39.217 flat angles P-C4'-P energy: -31.158 tors. eta vs tors. theta energy: -53.130 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: 3 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -648.897461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.897461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.264952 (E_RNA) where: Base-Base interactions energy: -463.906 where: short stacking energy: -188.923 Base-Backbone interact. energy: -0.735 local terms energy: -184.624276 where: bonds (distance) C4'-P energy: -33.445 bonds (distance) P-C4' energy: -31.196 flat angles C4'-P-C4' energy: -39.715 flat angles P-C4'-P energy: -26.914 tors. eta vs tors. theta energy: -53.353 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: 6, replica: 5 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -620.184801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.184801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.756222 (E_RNA) where: Base-Base interactions energy: -430.642 where: short stacking energy: -185.506 Base-Backbone interact. energy: -1.136 local terms energy: -188.978258 where: bonds (distance) C4'-P energy: -38.962 bonds (distance) P-C4' energy: -25.838 flat angles C4'-P-C4' energy: -38.249 flat angles P-C4'-P energy: -28.451 tors. eta vs tors. theta energy: -57.479 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: 26 Temperature: 1.200000 Total energy: -608.243183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.243183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.601823 (E_RNA) where: Base-Base interactions energy: -428.679 where: short stacking energy: -172.320 Base-Backbone interact. energy: -0.040 local terms energy: -179.883555 where: bonds (distance) C4'-P energy: -34.446 bonds (distance) P-C4' energy: -38.025 flat angles C4'-P-C4' energy: -34.413 flat angles P-C4'-P energy: -19.708 tors. eta vs tors. theta energy: -53.291 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -522.860698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.860698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.105504 (E_RNA) where: Base-Base interactions energy: -376.004 where: short stacking energy: -153.103 Base-Backbone interact. energy: 0.736 local terms energy: -150.838116 where: bonds (distance) C4'-P energy: -23.314 bonds (distance) P-C4' energy: -29.327 flat angles C4'-P-C4' energy: -33.436 flat angles P-C4'-P energy: -27.671 tors. eta vs tors. theta energy: -37.090 Dist. restrs. and SS energy: 3.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -513.851372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.851372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.938637 (E_RNA) where: Base-Base interactions energy: -369.556 where: short stacking energy: -138.146 Base-Backbone interact. energy: -0.064 local terms energy: -145.318252 where: bonds (distance) C4'-P energy: -20.677 bonds (distance) P-C4' energy: -33.672 flat angles C4'-P-C4' energy: -31.493 flat angles P-C4'-P energy: -21.916 tors. eta vs tors. theta energy: -37.560 Dist. restrs. and SS energy: 1.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -519.449954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.449954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.677451 (E_RNA) where: Base-Base interactions energy: -370.915 where: short stacking energy: -141.442 Base-Backbone interact. energy: -0.185 local terms energy: -151.577231 where: bonds (distance) C4'-P energy: -31.106 bonds (distance) P-C4' energy: -23.140 flat angles C4'-P-C4' energy: -35.523 flat angles P-C4'-P energy: -17.205 tors. eta vs tors. theta energy: -44.603 Dist. restrs. and SS energy: 3.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -715.227073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.227073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.659139 (E_RNA) where: Base-Base interactions energy: -502.860 where: short stacking energy: -214.071 Base-Backbone interact. energy: 0.122 local terms energy: -212.920636 where: bonds (distance) C4'-P energy: -38.038 bonds (distance) P-C4' energy: -40.808 flat angles C4'-P-C4' energy: -43.202 flat angles P-C4'-P energy: -25.588 tors. eta vs tors. theta energy: -65.284 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: 27 Temperature: 0.950000 Total energy: -695.346894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.346894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.749082 (E_RNA) where: Base-Base interactions energy: -480.447 where: short stacking energy: -202.686 Base-Backbone interact. energy: -0.437 local terms energy: -216.864588 where: bonds (distance) C4'-P energy: -42.967 bonds (distance) P-C4' energy: -33.623 flat angles C4'-P-C4' energy: -42.381 flat angles P-C4'-P energy: -31.396 tors. eta vs tors. theta energy: -66.497 Dist. restrs. and SS energy: 2.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -674.411497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.411497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.117372 (E_RNA) where: Base-Base interactions energy: -474.753 where: short stacking energy: -199.728 Base-Backbone interact. energy: -0.006 local terms energy: -200.358139 where: bonds (distance) C4'-P energy: -37.666 bonds (distance) P-C4' energy: -31.476 flat angles C4'-P-C4' energy: -42.233 flat angles P-C4'-P energy: -21.768 tors. eta vs tors. theta energy: -67.215 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -663.192141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.192141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.027708 (E_RNA) where: Base-Base interactions energy: -464.842 where: short stacking energy: -196.374 Base-Backbone interact. energy: -0.532 local terms energy: -198.653814 where: bonds (distance) C4'-P energy: -34.975 bonds (distance) P-C4' energy: -37.352 flat angles C4'-P-C4' energy: -44.808 flat angles P-C4'-P energy: -24.046 tors. eta vs tors. theta energy: -57.472 Dist. restrs. and SS energy: 0.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -620.372428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.372428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.905425 (E_RNA) where: Base-Base interactions energy: -440.299 where: short stacking energy: -179.259 Base-Backbone interact. energy: -0.853 local terms energy: -179.753457 where: bonds (distance) C4'-P energy: -31.125 bonds (distance) P-C4' energy: -30.944 flat angles C4'-P-C4' energy: -40.096 flat angles P-C4'-P energy: -21.286 tors. eta vs tors. theta energy: -56.302 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: 6, replica: 5 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -619.653723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.653723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.806598 (E_RNA) where: Base-Base interactions energy: -440.200 where: short stacking energy: -175.014 Base-Backbone interact. energy: -0.032 local terms energy: -179.574535 where: bonds (distance) C4'-P energy: -21.525 bonds (distance) P-C4' energy: -33.840 flat angles C4'-P-C4' energy: -42.785 flat angles P-C4'-P energy: -21.582 tors. eta vs tors. theta energy: -59.842 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -621.546936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.546936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.266594 (E_RNA) where: Base-Base interactions energy: -435.595 where: short stacking energy: -183.015 Base-Backbone interact. energy: -0.644 local terms energy: -186.028166 where: bonds (distance) C4'-P energy: -30.656 bonds (distance) P-C4' energy: -32.480 flat angles C4'-P-C4' energy: -33.654 flat angles P-C4'-P energy: -31.559 tors. eta vs tors. theta energy: -57.679 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -517.862746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.862746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.284172 (E_RNA) where: Base-Base interactions energy: -358.639 where: short stacking energy: -141.053 Base-Backbone interact. energy: -0.520 local terms energy: -165.125157 where: bonds (distance) C4'-P energy: -37.881 bonds (distance) P-C4' energy: -34.479 flat angles C4'-P-C4' energy: -34.562 flat angles P-C4'-P energy: -19.676 tors. eta vs tors. theta energy: -38.527 Dist. restrs. and SS energy: 6.421 (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: 6 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -506.462319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.462319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.360335 (E_RNA) where: Base-Base interactions energy: -361.207 where: short stacking energy: -145.254 Base-Backbone interact. energy: -0.269 local terms energy: -147.884159 where: bonds (distance) C4'-P energy: -29.763 bonds (distance) P-C4' energy: -28.377 flat angles C4'-P-C4' energy: -31.532 flat angles P-C4'-P energy: -18.935 tors. eta vs tors. theta energy: -39.278 Dist. restrs. and SS energy: 2.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -525.696856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.696856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.645856 (E_RNA) where: Base-Base interactions energy: -378.383 where: short stacking energy: -156.739 Base-Backbone interact. energy: 3.025 local terms energy: -157.288513 where: bonds (distance) C4'-P energy: -27.218 bonds (distance) P-C4' energy: -29.021 flat angles C4'-P-C4' energy: -38.179 flat angles P-C4'-P energy: -22.909 tors. eta vs tors. theta energy: -39.962 Dist. restrs. and SS energy: 6.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -713.349463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.349463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.690298 (E_RNA) where: Base-Base interactions energy: -496.085 where: short stacking energy: -212.334 Base-Backbone interact. energy: -0.045 local terms energy: -217.560207 where: bonds (distance) C4'-P energy: -39.897 bonds (distance) P-C4' energy: -39.604 flat angles C4'-P-C4' energy: -45.265 flat angles P-C4'-P energy: -28.761 tors. eta vs tors. theta energy: -64.033 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: 2, replica: 8 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -685.104926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.104926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.635570 (E_RNA) where: Base-Base interactions energy: -478.348 where: short stacking energy: -196.907 Base-Backbone interact. energy: -0.031 local terms energy: -207.256445 where: bonds (distance) C4'-P energy: -38.352 bonds (distance) P-C4' energy: -34.345 flat angles C4'-P-C4' energy: -41.009 flat angles P-C4'-P energy: -28.525 tors. eta vs tors. theta energy: -65.025 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: 9 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -684.105880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.105880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.695948 (E_RNA) where: Base-Base interactions energy: -478.196 where: short stacking energy: -200.072 Base-Backbone interact. energy: -0.373 local terms energy: -206.126970 where: bonds (distance) C4'-P energy: -35.225 bonds (distance) P-C4' energy: -36.138 flat angles C4'-P-C4' energy: -46.608 flat angles P-C4'-P energy: -27.217 tors. eta vs tors. theta energy: -60.938 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: 4, replica: 3 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -666.730968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.730968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.105983 (E_RNA) where: Base-Base interactions energy: -472.787 where: short stacking energy: -197.732 Base-Backbone interact. energy: -0.425 local terms energy: -193.893496 where: bonds (distance) C4'-P energy: -37.633 bonds (distance) P-C4' energy: -32.928 flat angles C4'-P-C4' energy: -41.462 flat angles P-C4'-P energy: -25.105 tors. eta vs tors. theta energy: -56.766 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: 28 Temperature: 1.100000 Total energy: -643.232412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.232412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.281285 (E_RNA) where: Base-Base interactions energy: -450.945 where: short stacking energy: -183.732 Base-Backbone interact. energy: -0.190 local terms energy: -192.146515 where: bonds (distance) C4'-P energy: -39.053 bonds (distance) P-C4' energy: -39.658 flat angles C4'-P-C4' energy: -34.502 flat angles P-C4'-P energy: -23.223 tors. eta vs tors. theta energy: -55.712 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: 6, replica: 4 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -633.901808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.901808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.827444 (E_RNA) where: Base-Base interactions energy: -448.221 where: short stacking energy: -177.111 Base-Backbone interact. energy: -0.307 local terms energy: -186.299230 where: bonds (distance) C4'-P energy: -29.176 bonds (distance) P-C4' energy: -37.159 flat angles C4'-P-C4' energy: -39.891 flat angles P-C4'-P energy: -22.539 tors. eta vs tors. theta energy: -57.534 Dist. restrs. and SS energy: 0.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -629.411103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.411103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.703410 (E_RNA) where: Base-Base interactions energy: -438.297 where: short stacking energy: -187.217 Base-Backbone interact. energy: -0.164 local terms energy: -191.242439 where: bonds (distance) C4'-P energy: -34.698 bonds (distance) P-C4' energy: -35.868 flat angles C4'-P-C4' energy: -33.476 flat angles P-C4'-P energy: -29.631 tors. eta vs tors. theta energy: -57.570 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: 8, replica: 10 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -531.628913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.628913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.443538 (E_RNA) where: Base-Base interactions energy: -378.685 where: short stacking energy: -145.386 Base-Backbone interact. energy: -1.469 local terms energy: -152.289722 where: bonds (distance) C4'-P energy: -27.590 bonds (distance) P-C4' energy: -36.177 flat angles C4'-P-C4' energy: -34.830 flat angles P-C4'-P energy: -15.757 tors. eta vs tors. theta energy: -37.935 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: 9, replica: 2 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -558.732060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.732060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.903285 (E_RNA) where: Base-Base interactions energy: -410.433 where: short stacking energy: -161.373 Base-Backbone interact. energy: -0.352 local terms energy: -151.118354 where: bonds (distance) C4'-P energy: -20.898 bonds (distance) P-C4' energy: -30.160 flat angles C4'-P-C4' energy: -34.316 flat angles P-C4'-P energy: -16.866 tors. eta vs tors. theta energy: -48.879 Dist. restrs. and SS energy: 3.171 (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: 6 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -473.582886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.582886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.729996 (E_RNA) where: Base-Base interactions energy: -339.981 where: short stacking energy: -126.643 Base-Backbone interact. energy: -0.733 local terms energy: -134.016443 where: bonds (distance) C4'-P energy: -25.950 bonds (distance) P-C4' energy: -23.998 flat angles C4'-P-C4' energy: -33.027 flat angles P-C4'-P energy: -17.040 tors. eta vs tors. theta energy: -34.002 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: 1, replica: 1 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -713.309295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.309295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.799238 (E_RNA) where: Base-Base interactions energy: -490.298 where: short stacking energy: -217.245 Base-Backbone interact. energy: -0.098 local terms energy: -223.403912 where: bonds (distance) C4'-P energy: -46.947 bonds (distance) P-C4' energy: -32.940 flat angles C4'-P-C4' energy: -47.018 flat angles P-C4'-P energy: -30.569 tors. eta vs tors. theta energy: -65.929 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: 2, replica: 9 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -704.619409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.619409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.089558 (E_RNA) where: Base-Base interactions energy: -494.909 where: short stacking energy: -206.996 Base-Backbone interact. energy: -0.207 local terms energy: -209.973389 where: bonds (distance) C4'-P energy: -34.420 bonds (distance) P-C4' energy: -40.482 flat angles C4'-P-C4' energy: -36.718 flat angles P-C4'-P energy: -34.875 tors. eta vs tors. theta energy: -63.477 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -679.677954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.677954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.830303 (E_RNA) where: Base-Base interactions energy: -473.662 where: short stacking energy: -196.612 Base-Backbone interact. energy: -0.167 local terms energy: -206.000439 where: bonds (distance) C4'-P energy: -42.250 bonds (distance) P-C4' energy: -27.549 flat angles C4'-P-C4' energy: -45.106 flat angles P-C4'-P energy: -26.739 tors. eta vs tors. theta energy: -64.356 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -641.211371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.211371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.364992 (E_RNA) where: Base-Base interactions energy: -446.990 where: short stacking energy: -193.510 Base-Backbone interact. energy: -0.054 local terms energy: -194.320812 where: bonds (distance) C4'-P energy: -29.738 bonds (distance) P-C4' energy: -33.034 flat angles C4'-P-C4' energy: -38.368 flat angles P-C4'-P energy: -33.618 tors. eta vs tors. theta energy: -59.563 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -635.390920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.390920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.884595 (E_RNA) where: Base-Base interactions energy: -453.559 where: short stacking energy: -189.923 Base-Backbone interact. energy: -0.087 local terms energy: -182.238852 where: bonds (distance) C4'-P energy: -28.724 bonds (distance) P-C4' energy: -37.145 flat angles C4'-P-C4' energy: -39.869 flat angles P-C4'-P energy: -22.010 tors. eta vs tors. theta energy: -54.491 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: 4 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -607.699369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.699369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.933830 (E_RNA) where: Base-Base interactions energy: -439.017 where: short stacking energy: -161.677 Base-Backbone interact. energy: -1.559 local terms energy: -167.358217 where: bonds (distance) C4'-P energy: -32.356 bonds (distance) P-C4' energy: -28.697 flat angles C4'-P-C4' energy: -40.473 flat angles P-C4'-P energy: -17.538 tors. eta vs tors. theta energy: -48.294 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: 7, replica: 7 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -636.250539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.250539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.138226 (E_RNA) where: Base-Base interactions energy: -456.161 where: short stacking energy: -178.092 Base-Backbone interact. energy: -0.074 local terms energy: -180.903199 where: bonds (distance) C4'-P energy: -32.743 bonds (distance) P-C4' energy: -31.408 flat angles C4'-P-C4' energy: -35.182 flat angles P-C4'-P energy: -23.497 tors. eta vs tors. theta energy: -58.074 Dist. restrs. and SS energy: 0.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -557.596116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.596116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.253709 (E_RNA) where: Base-Base interactions energy: -403.390 where: short stacking energy: -165.914 Base-Backbone interact. energy: -0.092 local terms energy: -156.772070 where: bonds (distance) C4'-P energy: -28.721 bonds (distance) P-C4' energy: -30.914 flat angles C4'-P-C4' energy: -32.942 flat angles P-C4'-P energy: -23.716 tors. eta vs tors. theta energy: -40.479 Dist. restrs. and SS energy: 2.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -517.759477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.759477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.277935 (E_RNA) where: Base-Base interactions energy: -369.641 where: short stacking energy: -135.701 Base-Backbone interact. energy: 1.495 local terms energy: -150.132074 where: bonds (distance) C4'-P energy: -27.004 bonds (distance) P-C4' energy: -31.491 flat angles C4'-P-C4' energy: -38.413 flat angles P-C4'-P energy: -20.092 tors. eta vs tors. theta energy: -33.132 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: 6 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -495.210824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.210824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.458564 (E_RNA) where: Base-Base interactions energy: -351.628 where: short stacking energy: -136.811 Base-Backbone interact. energy: 1.154 local terms energy: -145.984580 where: bonds (distance) C4'-P energy: -27.072 bonds (distance) P-C4' energy: -32.794 flat angles C4'-P-C4' energy: -33.946 flat angles P-C4'-P energy: -20.730 tors. eta vs tors. theta energy: -31.442 Dist. restrs. and SS energy: 1.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -714.599769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.599769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.922141 (E_RNA) where: Base-Base interactions energy: -509.199 where: short stacking energy: -199.405 Base-Backbone interact. energy: -0.884 local terms energy: -204.838631 where: bonds (distance) C4'-P energy: -36.896 bonds (distance) P-C4' energy: -36.589 flat angles C4'-P-C4' energy: -41.671 flat angles P-C4'-P energy: -24.324 tors. eta vs tors. theta energy: -65.359 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: 2, replica: 1 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -698.376503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.376503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.206616 (E_RNA) where: Base-Base interactions energy: -481.621 where: short stacking energy: -206.968 Base-Backbone interact. energy: -0.104 local terms energy: -217.481724 where: bonds (distance) C4'-P energy: -38.763 bonds (distance) P-C4' energy: -37.434 flat angles C4'-P-C4' energy: -45.595 flat angles P-C4'-P energy: -31.218 tors. eta vs tors. theta energy: -64.472 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: 3, replica: 8 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -689.204470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.204470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.459333 (E_RNA) where: Base-Base interactions energy: -489.174 where: short stacking energy: -196.213 Base-Backbone interact. energy: -0.327 local terms energy: -199.957670 where: bonds (distance) C4'-P energy: -30.020 bonds (distance) P-C4' energy: -35.527 flat angles C4'-P-C4' energy: -43.607 flat angles P-C4'-P energy: -25.465 tors. eta vs tors. theta energy: -65.338 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: 30 Temperature: 1.050000 Total energy: -644.624858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.624858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.926430 (E_RNA) where: Base-Base interactions energy: -453.983 where: short stacking energy: -193.064 Base-Backbone interact. energy: -0.073 local terms energy: -190.870384 where: bonds (distance) C4'-P energy: -35.464 bonds (distance) P-C4' energy: -32.204 flat angles C4'-P-C4' energy: -35.222 flat angles P-C4'-P energy: -28.955 tors. eta vs tors. theta energy: -59.026 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: 3 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -630.287319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.287319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.824880 (E_RNA) where: Base-Base interactions energy: -444.597 where: short stacking energy: -168.082 Base-Backbone interact. energy: -0.037 local terms energy: -186.191153 where: bonds (distance) C4'-P energy: -32.574 bonds (distance) P-C4' energy: -33.223 flat angles C4'-P-C4' energy: -40.953 flat angles P-C4'-P energy: -29.723 tors. eta vs tors. theta energy: -49.718 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -615.688405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.688405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.333429 (E_RNA) where: Base-Base interactions energy: -449.291 where: short stacking energy: -165.162 Base-Backbone interact. energy: 2.081 local terms energy: -169.123111 where: bonds (distance) C4'-P energy: -30.422 bonds (distance) P-C4' energy: -27.847 flat angles C4'-P-C4' energy: -36.228 flat angles P-C4'-P energy: -26.409 tors. eta vs tors. theta energy: -48.219 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: 2 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -573.159759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.159759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.262938 (E_RNA) where: Base-Base interactions energy: -414.430 where: short stacking energy: -153.919 Base-Backbone interact. energy: -0.449 local terms energy: -160.383423 where: bonds (distance) C4'-P energy: -35.662 bonds (distance) P-C4' energy: -24.566 flat angles C4'-P-C4' energy: -33.226 flat angles P-C4'-P energy: -21.470 tors. eta vs tors. theta energy: -45.459 Dist. restrs. and SS energy: 2.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -619.665467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.665467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.121354 (E_RNA) where: Base-Base interactions energy: -446.313 where: short stacking energy: -175.636 Base-Backbone interact. energy: -0.262 local terms energy: -173.545913 where: bonds (distance) C4'-P energy: -32.141 bonds (distance) P-C4' energy: -28.564 flat angles C4'-P-C4' energy: -37.227 flat angles P-C4'-P energy: -23.649 tors. eta vs tors. theta energy: -51.964 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: 9, replica: 10 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -577.072390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.072390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.416343 (E_RNA) where: Base-Base interactions energy: -409.393 where: short stacking energy: -174.387 Base-Backbone interact. energy: 0.302 local terms energy: -169.325409 where: bonds (distance) C4'-P energy: -34.897 bonds (distance) P-C4' energy: -27.498 flat angles C4'-P-C4' energy: -29.501 flat angles P-C4'-P energy: -23.709 tors. eta vs tors. theta energy: -53.720 Dist. restrs. and SS energy: 1.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -484.124408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.124408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.492574 (E_RNA) where: Base-Base interactions energy: -348.299 where: short stacking energy: -123.006 Base-Backbone interact. energy: -1.444 local terms energy: -136.749863 where: bonds (distance) C4'-P energy: -23.423 bonds (distance) P-C4' energy: -35.924 flat angles C4'-P-C4' energy: -34.595 flat angles P-C4'-P energy: -18.361 tors. eta vs tors. theta energy: -24.447 Dist. restrs. and SS energy: 2.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -708.786186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.786186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.152694 (E_RNA) where: Base-Base interactions energy: -486.166 where: short stacking energy: -211.783 Base-Backbone interact. energy: -0.031 local terms energy: -222.955526 where: bonds (distance) C4'-P energy: -40.298 bonds (distance) P-C4' energy: -38.875 flat angles C4'-P-C4' energy: -45.450 flat angles P-C4'-P energy: -34.640 tors. eta vs tors. theta energy: -63.693 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -708.781468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.781468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.083611 (E_RNA) where: Base-Base interactions energy: -496.774 where: short stacking energy: -213.278 Base-Backbone interact. energy: -0.009 local terms energy: -212.300301 where: bonds (distance) C4'-P energy: -34.454 bonds (distance) P-C4' energy: -40.342 flat angles C4'-P-C4' energy: -43.109 flat angles P-C4'-P energy: -29.614 tors. eta vs tors. theta energy: -64.782 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: 3, replica: 8 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -706.261873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.261873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.693606 (E_RNA) where: Base-Base interactions energy: -504.377 where: short stacking energy: -207.222 Base-Backbone interact. energy: -0.087 local terms energy: -202.230166 where: bonds (distance) C4'-P energy: -39.249 bonds (distance) P-C4' energy: -32.175 flat angles C4'-P-C4' energy: -37.530 flat angles P-C4'-P energy: -30.605 tors. eta vs tors. theta energy: -62.671 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -660.622795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.622795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.054535 (E_RNA) where: Base-Base interactions energy: -460.776 where: short stacking energy: -193.319 Base-Backbone interact. energy: -0.916 local terms energy: -199.362769 where: bonds (distance) C4'-P energy: -31.686 bonds (distance) P-C4' energy: -38.274 flat angles C4'-P-C4' energy: -41.637 flat angles P-C4'-P energy: -27.305 tors. eta vs tors. theta energy: -60.461 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: 3 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -658.464162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.464162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.879928 (E_RNA) where: Base-Base interactions energy: -475.299 where: short stacking energy: -200.275 Base-Backbone interact. energy: -0.150 local terms energy: -183.430969 where: bonds (distance) C4'-P energy: -30.919 bonds (distance) P-C4' energy: -30.475 flat angles C4'-P-C4' energy: -37.310 flat angles P-C4'-P energy: -25.236 tors. eta vs tors. theta energy: -59.490 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: 4 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -620.029250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.029250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.441651 (E_RNA) where: Base-Base interactions energy: -441.001 where: short stacking energy: -172.395 Base-Backbone interact. energy: -0.666 local terms energy: -178.775257 where: bonds (distance) C4'-P energy: -32.520 bonds (distance) P-C4' energy: -30.033 flat angles C4'-P-C4' energy: -38.422 flat angles P-C4'-P energy: -23.052 tors. eta vs tors. theta energy: -54.748 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -575.505991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.505991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.484061 (E_RNA) where: Base-Base interactions energy: -419.194 where: short stacking energy: -165.039 Base-Backbone interact. energy: -0.265 local terms energy: -160.025205 where: bonds (distance) C4'-P energy: -35.417 bonds (distance) P-C4' energy: -25.270 flat angles C4'-P-C4' energy: -27.032 flat angles P-C4'-P energy: -26.345 tors. eta vs tors. theta energy: -45.961 Dist. restrs. and SS energy: 3.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -613.817794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.817794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.488714 (E_RNA) where: Base-Base interactions energy: -432.767 where: short stacking energy: -177.387 Base-Backbone interact. energy: -1.188 local terms energy: -180.533400 where: bonds (distance) C4'-P energy: -28.541 bonds (distance) P-C4' energy: -31.616 flat angles C4'-P-C4' energy: -42.374 flat angles P-C4'-P energy: -26.836 tors. eta vs tors. theta energy: -51.166 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: 10 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -544.532196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.532196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.246504 (E_RNA) where: Base-Base interactions energy: -401.584 where: short stacking energy: -149.602 Base-Backbone interact. energy: -0.696 local terms energy: -142.966679 where: bonds (distance) C4'-P energy: -27.883 bonds (distance) P-C4' energy: -23.051 flat angles C4'-P-C4' energy: -27.052 flat angles P-C4'-P energy: -29.241 tors. eta vs tors. theta energy: -35.739 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: 6 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -468.410465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.410465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.950280 (E_RNA) where: Base-Base interactions energy: -348.636 where: short stacking energy: -126.960 Base-Backbone interact. energy: -1.012 local terms energy: -121.302027 where: bonds (distance) C4'-P energy: -26.020 bonds (distance) P-C4' energy: -22.727 flat angles C4'-P-C4' energy: -32.195 flat angles P-C4'-P energy: -18.891 tors. eta vs tors. theta energy: -21.469 Dist. restrs. and SS energy: 2.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -703.995146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.995146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.523829 (E_RNA) where: Base-Base interactions energy: -495.282 where: short stacking energy: -201.799 Base-Backbone interact. energy: -1.906 local terms energy: -207.335885 where: bonds (distance) C4'-P energy: -36.419 bonds (distance) P-C4' energy: -39.913 flat angles C4'-P-C4' energy: -44.410 flat angles P-C4'-P energy: -25.640 tors. eta vs tors. theta energy: -60.954 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: 2, replica: 1 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -691.008288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.008288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.310957 (E_RNA) where: Base-Base interactions energy: -493.618 where: short stacking energy: -205.860 Base-Backbone interact. energy: -0.041 local terms energy: -197.652041 where: bonds (distance) C4'-P energy: -40.147 bonds (distance) P-C4' energy: -31.509 flat angles C4'-P-C4' energy: -38.713 flat angles P-C4'-P energy: -28.885 tors. eta vs tors. theta energy: -58.398 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -689.412669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.412669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.574417 (E_RNA) where: Base-Base interactions energy: -496.009 where: short stacking energy: -210.288 Base-Backbone interact. energy: -0.068 local terms energy: -195.497490 where: bonds (distance) C4'-P energy: -36.896 bonds (distance) P-C4' energy: -31.177 flat angles C4'-P-C4' energy: -41.437 flat angles P-C4'-P energy: -22.492 tors. eta vs tors. theta energy: -63.495 Dist. restrs. and SS energy: 2.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -676.101686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.101686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.536061 (E_RNA) where: Base-Base interactions energy: -474.109 where: short stacking energy: -206.685 Base-Backbone interact. energy: -2.984 local terms energy: -199.443078 where: bonds (distance) C4'-P energy: -26.887 bonds (distance) P-C4' energy: -35.775 flat angles C4'-P-C4' energy: -46.145 flat angles P-C4'-P energy: -25.793 tors. eta vs tors. theta energy: -64.843 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: 32 Temperature: 1.100000 Total energy: -627.917911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.917911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.894475 (E_RNA) where: Base-Base interactions energy: -440.262 where: short stacking energy: -189.113 Base-Backbone interact. energy: 0.260 local terms energy: -188.892495 where: bonds (distance) C4'-P energy: -27.418 bonds (distance) P-C4' energy: -36.638 flat angles C4'-P-C4' energy: -38.200 flat angles P-C4'-P energy: -30.946 tors. eta vs tors. theta energy: -55.691 Dist. restrs. and SS energy: 0.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -643.877335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.877335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.331015 (E_RNA) where: Base-Base interactions energy: -453.942 where: short stacking energy: -177.005 Base-Backbone interact. energy: -0.237 local terms energy: -190.151567 where: bonds (distance) C4'-P energy: -34.862 bonds (distance) P-C4' energy: -29.833 flat angles C4'-P-C4' energy: -45.289 flat angles P-C4'-P energy: -31.808 tors. eta vs tors. theta energy: -48.359 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -632.188207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.188207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.568934 (E_RNA) where: Base-Base interactions energy: -451.219 where: short stacking energy: -197.281 Base-Backbone interact. energy: -0.011 local terms energy: -181.339369 where: bonds (distance) C4'-P energy: -24.378 bonds (distance) P-C4' energy: -29.701 flat angles C4'-P-C4' energy: -34.859 flat angles P-C4'-P energy: -28.669 tors. eta vs tors. theta energy: -63.732 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -568.174167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.174167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.667460 (E_RNA) where: Base-Base interactions energy: -408.171 where: short stacking energy: -162.236 Base-Backbone interact. energy: -0.168 local terms energy: -160.328520 where: bonds (distance) C4'-P energy: -33.006 bonds (distance) P-C4' energy: -31.078 flat angles C4'-P-C4' energy: -32.107 flat angles P-C4'-P energy: -22.247 tors. eta vs tors. theta energy: -41.891 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -584.253866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.253866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.454088 (E_RNA) where: Base-Base interactions energy: -413.514 where: short stacking energy: -162.410 Base-Backbone interact. energy: -0.181 local terms energy: -170.759201 where: bonds (distance) C4'-P energy: -29.781 bonds (distance) P-C4' energy: -37.737 flat angles C4'-P-C4' energy: -32.017 flat angles P-C4'-P energy: -18.748 tors. eta vs tors. theta energy: -52.475 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -453.084799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.084799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.848482 (E_RNA) where: Base-Base interactions energy: -321.648 where: short stacking energy: -134.329 Base-Backbone interact. energy: 0.065 local terms energy: -136.266020 where: bonds (distance) C4'-P energy: -30.673 bonds (distance) P-C4' energy: -29.046 flat angles C4'-P-C4' energy: -20.025 flat angles P-C4'-P energy: -22.385 tors. eta vs tors. theta energy: -34.138 Dist. restrs. and SS energy: 4.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -703.478424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.478424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.841755 (E_RNA) where: Base-Base interactions energy: -496.556 where: short stacking energy: -226.301 Base-Backbone interact. energy: -0.015 local terms energy: -207.270703 where: bonds (distance) C4'-P energy: -27.982 bonds (distance) P-C4' energy: -39.813 flat angles C4'-P-C4' energy: -37.374 flat angles P-C4'-P energy: -32.854 tors. eta vs tors. theta energy: -69.248 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: 33 Temperature: 0.950000 Total energy: -694.136591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.136591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.294199 (E_RNA) where: Base-Base interactions energy: -490.212 where: short stacking energy: -209.908 Base-Backbone interact. energy: -0.395 local terms energy: -203.687715 where: bonds (distance) C4'-P energy: -30.123 bonds (distance) P-C4' energy: -36.990 flat angles C4'-P-C4' energy: -42.782 flat angles P-C4'-P energy: -29.630 tors. eta vs tors. theta energy: -64.163 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: 3, replica: 8 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -683.277237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.277237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.746819 (E_RNA) where: Base-Base interactions energy: -481.636 where: short stacking energy: -207.322 Base-Backbone interact. energy: -0.512 local terms energy: -201.598031 where: bonds (distance) C4'-P energy: -33.965 bonds (distance) P-C4' energy: -39.143 flat angles C4'-P-C4' energy: -39.292 flat angles P-C4'-P energy: -27.187 tors. eta vs tors. theta energy: -62.012 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: 4, replica: 5 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -659.832922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.832922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.171018 (E_RNA) where: Base-Base interactions energy: -464.307 where: short stacking energy: -200.610 Base-Backbone interact. energy: -0.128 local terms energy: -195.735968 where: bonds (distance) C4'-P energy: -34.599 bonds (distance) P-C4' energy: -32.314 flat angles C4'-P-C4' energy: -41.952 flat angles P-C4'-P energy: -29.322 tors. eta vs tors. theta energy: -57.548 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -619.310836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.310836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.053039 (E_RNA) where: Base-Base interactions energy: -426.292 where: short stacking energy: -169.028 Base-Backbone interact. energy: -1.916 local terms energy: -191.845604 where: bonds (distance) C4'-P energy: -41.295 bonds (distance) P-C4' energy: -31.207 flat angles C4'-P-C4' energy: -38.510 flat angles P-C4'-P energy: -28.206 tors. eta vs tors. theta energy: -52.626 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: 6, replica: 3 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -647.881990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.881990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.231736 (E_RNA) where: Base-Base interactions energy: -465.635 where: short stacking energy: -190.275 Base-Backbone interact. energy: 0.180 local terms energy: -182.776429 where: bonds (distance) C4'-P energy: -30.952 bonds (distance) P-C4' energy: -34.239 flat angles C4'-P-C4' energy: -31.751 flat angles P-C4'-P energy: -30.664 tors. eta vs tors. theta energy: -55.169 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -634.719815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.719815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.253312 (E_RNA) where: Base-Base interactions energy: -455.857 where: short stacking energy: -186.095 Base-Backbone interact. energy: -0.948 local terms energy: -178.448277 where: bonds (distance) C4'-P energy: -29.511 bonds (distance) P-C4' energy: -33.724 flat angles C4'-P-C4' energy: -41.766 flat angles P-C4'-P energy: -24.888 tors. eta vs tors. theta energy: -48.559 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -598.035298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.035298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.843004 (E_RNA) where: Base-Base interactions energy: -422.952 where: short stacking energy: -161.142 Base-Backbone interact. energy: -0.175 local terms energy: -175.716709 where: bonds (distance) C4'-P energy: -30.727 bonds (distance) P-C4' energy: -38.574 flat angles C4'-P-C4' energy: -33.251 flat angles P-C4'-P energy: -27.221 tors. eta vs tors. theta energy: -45.944 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: 2 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -560.957820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.957820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.611378 (E_RNA) where: Base-Base interactions energy: -402.970 where: short stacking energy: -155.708 Base-Backbone interact. energy: 0.705 local terms energy: -159.346809 where: bonds (distance) C4'-P energy: -25.322 bonds (distance) P-C4' energy: -39.735 flat angles C4'-P-C4' energy: -27.595 flat angles P-C4'-P energy: -22.357 tors. eta vs tors. theta energy: -44.338 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -449.611271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.611271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.002596 (E_RNA) where: Base-Base interactions energy: -314.057 where: short stacking energy: -120.601 Base-Backbone interact. energy: -1.710 local terms energy: -140.234929 where: bonds (distance) C4'-P energy: -31.655 bonds (distance) P-C4' energy: -26.493 flat angles C4'-P-C4' energy: -32.521 flat angles P-C4'-P energy: -22.704 tors. eta vs tors. theta energy: -26.862 Dist. restrs. and SS energy: 6.391 (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: 9 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -719.812991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.812991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.860851 (E_RNA) where: Base-Base interactions energy: -501.141 where: short stacking energy: -214.472 Base-Backbone interact. energy: -0.015 local terms energy: -218.704903 where: bonds (distance) C4'-P energy: -40.299 bonds (distance) P-C4' energy: -40.604 flat angles C4'-P-C4' energy: -40.610 flat angles P-C4'-P energy: -30.294 tors. eta vs tors. theta energy: -66.898 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: 34 Temperature: 0.950000 Total energy: -701.880497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.880497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.438362 (E_RNA) where: Base-Base interactions energy: -478.957 where: short stacking energy: -213.779 Base-Backbone interact. energy: -0.076 local terms energy: -223.405376 where: bonds (distance) C4'-P energy: -41.484 bonds (distance) P-C4' energy: -35.709 flat angles C4'-P-C4' energy: -44.092 flat angles P-C4'-P energy: -34.999 tors. eta vs tors. theta energy: -67.120 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: 8 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -691.939993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.939993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.316881 (E_RNA) where: Base-Base interactions energy: -496.400 where: short stacking energy: -199.850 Base-Backbone interact. energy: 0.843 local terms energy: -196.760431 where: bonds (distance) C4'-P energy: -33.414 bonds (distance) P-C4' energy: -33.340 flat angles C4'-P-C4' energy: -42.650 flat angles P-C4'-P energy: -27.719 tors. eta vs tors. theta energy: -59.637 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: 4, replica: 5 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -670.300652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.300652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.593778 (E_RNA) where: Base-Base interactions energy: -478.026 where: short stacking energy: -188.689 Base-Backbone interact. energy: -0.959 local terms energy: -191.608212 where: bonds (distance) C4'-P energy: -31.362 bonds (distance) P-C4' energy: -35.842 flat angles C4'-P-C4' energy: -42.597 flat angles P-C4'-P energy: -26.208 tors. eta vs tors. theta energy: -55.600 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -643.479238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.479238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.023763 (E_RNA) where: Base-Base interactions energy: -459.476 where: short stacking energy: -185.294 Base-Backbone interact. energy: -0.359 local terms energy: -185.187906 where: bonds (distance) C4'-P energy: -33.836 bonds (distance) P-C4' energy: -33.900 flat angles C4'-P-C4' energy: -32.320 flat angles P-C4'-P energy: -24.761 tors. eta vs tors. theta energy: -60.371 Dist. restrs. and SS energy: 1.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -610.992183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.992183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.585361 (E_RNA) where: Base-Base interactions energy: -429.878 where: short stacking energy: -175.928 Base-Backbone interact. energy: -0.918 local terms energy: -180.790037 where: bonds (distance) C4'-P energy: -30.683 bonds (distance) P-C4' energy: -33.580 flat angles C4'-P-C4' energy: -32.815 flat angles P-C4'-P energy: -25.862 tors. eta vs tors. theta energy: -57.851 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: 7 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -637.276440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.276440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.653721 (E_RNA) where: Base-Base interactions energy: -434.096 where: short stacking energy: -183.493 Base-Backbone interact. energy: -0.010 local terms energy: -203.547208 where: bonds (distance) C4'-P energy: -32.556 bonds (distance) P-C4' energy: -42.072 flat angles C4'-P-C4' energy: -38.148 flat angles P-C4'-P energy: -26.760 tors. eta vs tors. theta energy: -64.012 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: 8, replica: 10 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -580.742896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.742896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.379563 (E_RNA) where: Base-Base interactions energy: -413.957 where: short stacking energy: -162.094 Base-Backbone interact. energy: -1.301 local terms energy: -167.122071 where: bonds (distance) C4'-P energy: -28.655 bonds (distance) P-C4' energy: -17.299 flat angles C4'-P-C4' energy: -42.342 flat angles P-C4'-P energy: -26.908 tors. eta vs tors. theta energy: -51.917 Dist. restrs. and SS energy: 1.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -583.846901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.846901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.135150 (E_RNA) where: Base-Base interactions energy: -398.805 where: short stacking energy: -158.781 Base-Backbone interact. energy: -0.279 local terms energy: -185.051226 where: bonds (distance) C4'-P energy: -32.438 bonds (distance) P-C4' energy: -36.913 flat angles C4'-P-C4' energy: -36.581 flat angles P-C4'-P energy: -30.236 tors. eta vs tors. theta energy: -48.882 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: 10, replica: 6 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -451.386314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.386314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.893475 (E_RNA) where: Base-Base interactions energy: -338.979 where: short stacking energy: -127.184 Base-Backbone interact. energy: 6.005 local terms energy: -123.919812 where: bonds (distance) C4'-P energy: -27.877 bonds (distance) P-C4' energy: -29.503 flat angles C4'-P-C4' energy: -26.352 flat angles P-C4'-P energy: -16.656 tors. eta vs tors. theta energy: -23.532 Dist. restrs. and SS energy: 5.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -707.172888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.172888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.324382 (E_RNA) where: Base-Base interactions energy: -494.285 where: short stacking energy: -221.220 Base-Backbone interact. energy: -0.124 local terms energy: -212.914838 where: bonds (distance) C4'-P energy: -34.535 bonds (distance) P-C4' energy: -39.609 flat angles C4'-P-C4' energy: -40.419 flat angles P-C4'-P energy: -32.048 tors. eta vs tors. theta energy: -66.304 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: 2, replica: 1 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -701.688800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.688800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.920686 (E_RNA) where: Base-Base interactions energy: -490.085 where: short stacking energy: -202.546 Base-Backbone interact. energy: -0.650 local terms energy: -211.185544 where: bonds (distance) C4'-P energy: -36.031 bonds (distance) P-C4' energy: -37.022 flat angles C4'-P-C4' energy: -45.313 flat angles P-C4'-P energy: -28.333 tors. eta vs tors. theta energy: -64.487 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: 8 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -662.932331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.932331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.084001 (E_RNA) where: Base-Base interactions energy: -481.205 where: short stacking energy: -192.544 Base-Backbone interact. energy: -0.568 local terms energy: -181.310247 where: bonds (distance) C4'-P energy: -27.304 bonds (distance) P-C4' energy: -35.059 flat angles C4'-P-C4' energy: -40.381 flat angles P-C4'-P energy: -23.040 tors. eta vs tors. theta energy: -55.527 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: 4, replica: 3 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -659.930960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.930960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.282375 (E_RNA) where: Base-Base interactions energy: -469.739 where: short stacking energy: -204.359 Base-Backbone interact. energy: -0.063 local terms energy: -190.479881 where: bonds (distance) C4'-P energy: -33.471 bonds (distance) P-C4' energy: -25.663 flat angles C4'-P-C4' energy: -40.823 flat angles P-C4'-P energy: -28.200 tors. eta vs tors. theta energy: -62.322 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -652.034360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.034360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.317906 (E_RNA) where: Base-Base interactions energy: -465.168 where: short stacking energy: -197.375 Base-Backbone interact. energy: 0.435 local terms energy: -187.585000 where: bonds (distance) C4'-P energy: -26.196 bonds (distance) P-C4' energy: -29.222 flat angles C4'-P-C4' energy: -43.245 flat angles P-C4'-P energy: -26.161 tors. eta vs tors. theta energy: -62.761 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: 7 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -653.916701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.916701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.257569 (E_RNA) where: Base-Base interactions energy: -458.126 where: short stacking energy: -197.470 Base-Backbone interact. energy: -0.174 local terms energy: -195.957414 where: bonds (distance) C4'-P energy: -31.429 bonds (distance) P-C4' energy: -33.007 flat angles C4'-P-C4' energy: -41.881 flat angles P-C4'-P energy: -29.082 tors. eta vs tors. theta energy: -60.558 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: 4 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -598.189401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.189401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.986484 (E_RNA) where: Base-Base interactions energy: -424.596 where: short stacking energy: -168.331 Base-Backbone interact. energy: 0.447 local terms energy: -174.837819 where: bonds (distance) C4'-P energy: -36.301 bonds (distance) P-C4' energy: -32.384 flat angles C4'-P-C4' energy: -33.427 flat angles P-C4'-P energy: -21.641 tors. eta vs tors. theta energy: -51.084 Dist. restrs. and SS energy: 0.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -600.563597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.563597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.826440 (E_RNA) where: Base-Base interactions energy: -417.866 where: short stacking energy: -173.863 Base-Backbone interact. energy: -0.787 local terms energy: -182.173214 where: bonds (distance) C4'-P energy: -31.944 bonds (distance) P-C4' energy: -40.659 flat angles C4'-P-C4' energy: -39.865 flat angles P-C4'-P energy: -18.326 tors. eta vs tors. theta energy: -51.379 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: 2 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -563.797244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.797244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.410344 (E_RNA) where: Base-Base interactions energy: -393.784 where: short stacking energy: -160.437 Base-Backbone interact. energy: -0.288 local terms energy: -170.337928 where: bonds (distance) C4'-P energy: -33.919 bonds (distance) P-C4' energy: -28.121 flat angles C4'-P-C4' energy: -37.425 flat angles P-C4'-P energy: -23.074 tors. eta vs tors. theta energy: -47.799 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: 6 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -461.062590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.062590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.453612 (E_RNA) where: Base-Base interactions energy: -325.640 where: short stacking energy: -109.107 Base-Backbone interact. energy: -0.462 local terms energy: -135.351128 where: bonds (distance) C4'-P energy: -27.870 bonds (distance) P-C4' energy: -33.815 flat angles C4'-P-C4' energy: -24.766 flat angles P-C4'-P energy: -17.056 tors. eta vs tors. theta energy: -31.845 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: 1 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -705.045829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.045829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.407128 (E_RNA) where: Base-Base interactions energy: -487.187 where: short stacking energy: -207.916 Base-Backbone interact. energy: -0.073 local terms energy: -218.147182 where: bonds (distance) C4'-P energy: -38.394 bonds (distance) P-C4' energy: -39.269 flat angles C4'-P-C4' energy: -42.117 flat angles P-C4'-P energy: -30.509 tors. eta vs tors. theta energy: -67.859 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -698.769055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.769055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.081410 (E_RNA) where: Base-Base interactions energy: -483.931 where: short stacking energy: -210.252 Base-Backbone interact. energy: -0.002 local terms energy: -215.148300 where: bonds (distance) C4'-P energy: -33.381 bonds (distance) P-C4' energy: -36.271 flat angles C4'-P-C4' energy: -41.725 flat angles P-C4'-P energy: -37.094 tors. eta vs tors. theta energy: -66.678 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -689.323303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.323303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.820423 (E_RNA) where: Base-Base interactions energy: -487.786 where: short stacking energy: -204.390 Base-Backbone interact. energy: -0.027 local terms energy: -202.006631 where: bonds (distance) C4'-P energy: -29.612 bonds (distance) P-C4' energy: -38.968 flat angles C4'-P-C4' energy: -37.881 flat angles P-C4'-P energy: -31.754 tors. eta vs tors. theta energy: -63.791 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -670.952859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.952859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.224012 (E_RNA) where: Base-Base interactions energy: -485.646 where: short stacking energy: -192.203 Base-Backbone interact. energy: 0.654 local terms energy: -186.231934 where: bonds (distance) C4'-P energy: -35.021 bonds (distance) P-C4' energy: -28.990 flat angles C4'-P-C4' energy: -37.452 flat angles P-C4'-P energy: -30.890 tors. eta vs tors. theta energy: -53.878 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: 36 Temperature: 1.100000 Total energy: -642.499598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.499598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.617323 (E_RNA) where: Base-Base interactions energy: -453.037 where: short stacking energy: -174.029 Base-Backbone interact. energy: 0.317 local terms energy: -189.896545 where: bonds (distance) C4'-P energy: -32.010 bonds (distance) P-C4' energy: -29.531 flat angles C4'-P-C4' energy: -42.988 flat angles P-C4'-P energy: -32.029 tors. eta vs tors. theta energy: -53.339 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: 6, replica: 7 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -668.355553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.355553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.161816 (E_RNA) where: Base-Base interactions energy: -467.297 where: short stacking energy: -195.142 Base-Backbone interact. energy: -1.263 local terms energy: -200.602548 where: bonds (distance) C4'-P energy: -34.621 bonds (distance) P-C4' energy: -31.457 flat angles C4'-P-C4' energy: -42.174 flat angles P-C4'-P energy: -27.028 tors. eta vs tors. theta energy: -65.323 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: 7, replica: 10 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -618.457243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.457243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.355470 (E_RNA) where: Base-Base interactions energy: -438.787 where: short stacking energy: -171.813 Base-Backbone interact. energy: -0.380 local terms energy: -180.188252 where: bonds (distance) C4'-P energy: -28.598 bonds (distance) P-C4' energy: -28.682 flat angles C4'-P-C4' energy: -40.598 flat angles P-C4'-P energy: -26.542 tors. eta vs tors. theta energy: -55.768 Dist. restrs. and SS energy: 0.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -556.929581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.929581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.886334 (E_RNA) where: Base-Base interactions energy: -408.765 where: short stacking energy: -170.648 Base-Backbone interact. energy: -0.907 local terms energy: -148.214082 where: bonds (distance) C4'-P energy: -28.535 bonds (distance) P-C4' energy: -27.430 flat angles C4'-P-C4' energy: -36.793 flat angles P-C4'-P energy: -14.447 tors. eta vs tors. theta energy: -41.009 Dist. restrs. and SS energy: 0.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -586.867550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.867550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.698290 (E_RNA) where: Base-Base interactions energy: -413.294 where: short stacking energy: -173.824 Base-Backbone interact. energy: -0.100 local terms energy: -174.303656 where: bonds (distance) C4'-P energy: -28.838 bonds (distance) P-C4' energy: -33.997 flat angles C4'-P-C4' energy: -33.270 flat angles P-C4'-P energy: -23.849 tors. eta vs tors. theta energy: -54.350 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: 6 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -505.801314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.801314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.832876 (E_RNA) where: Base-Base interactions energy: -350.307 where: short stacking energy: -140.993 Base-Backbone interact. energy: -1.137 local terms energy: -158.389128 where: bonds (distance) C4'-P energy: -34.258 bonds (distance) P-C4' energy: -36.323 flat angles C4'-P-C4' energy: -25.701 flat angles P-C4'-P energy: -23.844 tors. eta vs tors. theta energy: -38.263 Dist. restrs. and SS energy: 4.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -704.612927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.612927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.681057 (E_RNA) where: Base-Base interactions energy: -493.580 where: short stacking energy: -206.706 Base-Backbone interact. energy: -1.041 local terms energy: -210.060019 where: bonds (distance) C4'-P energy: -38.436 bonds (distance) P-C4' energy: -36.963 flat angles C4'-P-C4' energy: -40.710 flat angles P-C4'-P energy: -28.075 tors. eta vs tors. theta energy: -65.876 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: 9 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -690.552605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.552605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.757221 (E_RNA) where: Base-Base interactions energy: -493.002 where: short stacking energy: -205.262 Base-Backbone interact. energy: 0.619 local terms energy: -198.374839 where: bonds (distance) C4'-P energy: -28.596 bonds (distance) P-C4' energy: -32.353 flat angles C4'-P-C4' energy: -43.595 flat angles P-C4'-P energy: -31.052 tors. eta vs tors. theta energy: -62.779 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: 3 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -685.130548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.130548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.709838 (E_RNA) where: Base-Base interactions energy: -477.294 where: short stacking energy: -201.605 Base-Backbone interact. energy: 0.143 local terms energy: -208.558695 where: bonds (distance) C4'-P energy: -37.367 bonds (distance) P-C4' energy: -35.676 flat angles C4'-P-C4' energy: -42.568 flat angles P-C4'-P energy: -29.514 tors. eta vs tors. theta energy: -63.434 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: 4, replica: 5 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -655.565455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.565455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.670442 (E_RNA) where: Base-Base interactions energy: -462.987 where: short stacking energy: -189.594 Base-Backbone interact. energy: -0.252 local terms energy: -192.431354 where: bonds (distance) C4'-P energy: -34.594 bonds (distance) P-C4' energy: -35.915 flat angles C4'-P-C4' energy: -38.477 flat angles P-C4'-P energy: -34.400 tors. eta vs tors. theta energy: -49.046 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: 5, replica: 8 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -662.192065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.192065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.271348 (E_RNA) where: Base-Base interactions energy: -463.622 where: short stacking energy: -200.147 Base-Backbone interact. energy: -0.093 local terms energy: -198.556753 where: bonds (distance) C4'-P energy: -36.848 bonds (distance) P-C4' energy: -33.805 flat angles C4'-P-C4' energy: -43.913 flat angles P-C4'-P energy: -24.333 tors. eta vs tors. theta energy: -59.657 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: 6, replica: 7 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -630.256192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.256192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.930458 (E_RNA) where: Base-Base interactions energy: -438.432 where: short stacking energy: -181.049 Base-Backbone interact. energy: -0.242 local terms energy: -192.256243 where: bonds (distance) C4'-P energy: -36.282 bonds (distance) P-C4' energy: -35.294 flat angles C4'-P-C4' energy: -38.330 flat angles P-C4'-P energy: -24.537 tors. eta vs tors. theta energy: -57.814 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: 10 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -617.546358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.546358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.188697 (E_RNA) where: Base-Base interactions energy: -430.779 where: short stacking energy: -180.067 Base-Backbone interact. energy: -0.004 local terms energy: -187.405467 where: bonds (distance) C4'-P energy: -28.879 bonds (distance) P-C4' energy: -24.317 flat angles C4'-P-C4' energy: -42.483 flat angles P-C4'-P energy: -29.838 tors. eta vs tors. theta energy: -61.888 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -599.500604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.500604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.114831 (E_RNA) where: Base-Base interactions energy: -431.200 where: short stacking energy: -167.921 Base-Backbone interact. energy: -0.325 local terms energy: -168.589633 where: bonds (distance) C4'-P energy: -30.197 bonds (distance) P-C4' energy: -25.638 flat angles C4'-P-C4' energy: -37.382 flat angles P-C4'-P energy: -28.093 tors. eta vs tors. theta energy: -47.280 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: 9, replica: 4 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -603.067801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.067801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.912925 (E_RNA) where: Base-Base interactions energy: -430.879 where: short stacking energy: -172.654 Base-Backbone interact. energy: -0.495 local terms energy: -172.538686 where: bonds (distance) C4'-P energy: -29.873 bonds (distance) P-C4' energy: -23.842 flat angles C4'-P-C4' energy: -35.977 flat angles P-C4'-P energy: -29.684 tors. eta vs tors. theta energy: -53.163 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: 10, replica: 6 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -474.832047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.832047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.993781 (E_RNA) where: Base-Base interactions energy: -345.645 where: short stacking energy: -134.410 Base-Backbone interact. energy: -2.098 local terms energy: -128.251315 where: bonds (distance) C4'-P energy: -23.794 bonds (distance) P-C4' energy: -30.841 flat angles C4'-P-C4' energy: -28.154 flat angles P-C4'-P energy: -16.987 tors. eta vs tors. theta energy: -28.476 Dist. restrs. and SS energy: 1.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -705.313404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.313404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.454480 (E_RNA) where: Base-Base interactions energy: -499.900 where: short stacking energy: -211.203 Base-Backbone interact. energy: -0.067 local terms energy: -205.487596 where: bonds (distance) C4'-P energy: -34.142 bonds (distance) P-C4' energy: -35.309 flat angles C4'-P-C4' energy: -40.936 flat angles P-C4'-P energy: -30.688 tors. eta vs tors. theta energy: -64.412 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: 1 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -687.284197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.284197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.912168 (E_RNA) where: Base-Base interactions energy: -474.183 where: short stacking energy: -199.516 Base-Backbone interact. energy: -1.744 local terms energy: -211.985569 where: bonds (distance) C4'-P energy: -38.793 bonds (distance) P-C4' energy: -31.801 flat angles C4'-P-C4' energy: -47.583 flat angles P-C4'-P energy: -28.072 tors. eta vs tors. theta energy: -65.736 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -682.630794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.630794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.968900 (E_RNA) where: Base-Base interactions energy: -486.448 where: short stacking energy: -199.479 Base-Backbone interact. energy: -0.245 local terms energy: -196.275415 where: bonds (distance) C4'-P energy: -38.377 bonds (distance) P-C4' energy: -27.123 flat angles C4'-P-C4' energy: -43.050 flat angles P-C4'-P energy: -25.903 tors. eta vs tors. theta energy: -61.823 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: 4, replica: 3 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -670.237940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.237940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.287661 (E_RNA) where: Base-Base interactions energy: -467.312 where: short stacking energy: -197.220 Base-Backbone interact. energy: -0.105 local terms energy: -202.870654 where: bonds (distance) C4'-P energy: -32.118 bonds (distance) P-C4' energy: -29.740 flat angles C4'-P-C4' energy: -45.106 flat angles P-C4'-P energy: -33.606 tors. eta vs tors. theta energy: -62.300 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: 7 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -657.159748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.159748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.536001 (E_RNA) where: Base-Base interactions energy: -464.642 where: short stacking energy: -183.602 Base-Backbone interact. energy: -0.408 local terms energy: -192.485937 where: bonds (distance) C4'-P energy: -28.994 bonds (distance) P-C4' energy: -33.943 flat angles C4'-P-C4' energy: -40.906 flat angles P-C4'-P energy: -30.030 tors. eta vs tors. theta energy: -58.613 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: 8 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -656.078255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.078255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.280003 (E_RNA) where: Base-Base interactions energy: -468.131 where: short stacking energy: -204.389 Base-Backbone interact. energy: -0.002 local terms energy: -188.147546 where: bonds (distance) C4'-P energy: -17.247 bonds (distance) P-C4' energy: -40.217 flat angles C4'-P-C4' energy: -44.106 flat angles P-C4'-P energy: -22.331 tors. eta vs tors. theta energy: -64.247 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -623.241716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.241716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.972959 (E_RNA) where: Base-Base interactions energy: -448.493 where: short stacking energy: -184.773 Base-Backbone interact. energy: -0.022 local terms energy: -175.457989 where: bonds (distance) C4'-P energy: -32.976 bonds (distance) P-C4' energy: -23.946 flat angles C4'-P-C4' energy: -30.407 flat angles P-C4'-P energy: -25.703 tors. eta vs tors. theta energy: -62.427 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: 10 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -593.528572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.528572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.655505 (E_RNA) where: Base-Base interactions energy: -423.945 where: short stacking energy: -170.880 Base-Backbone interact. energy: -1.111 local terms energy: -168.600121 where: bonds (distance) C4'-P energy: -24.052 bonds (distance) P-C4' energy: -33.438 flat angles C4'-P-C4' energy: -38.183 flat angles P-C4'-P energy: -24.167 tors. eta vs tors. theta energy: -48.761 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: 9, replica: 4 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -601.810168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.810168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.714504 (E_RNA) where: Base-Base interactions energy: -431.528 where: short stacking energy: -171.649 Base-Backbone interact. energy: 1.339 local terms energy: -173.525928 where: bonds (distance) C4'-P energy: -30.557 bonds (distance) P-C4' energy: -24.680 flat angles C4'-P-C4' energy: -36.028 flat angles P-C4'-P energy: -26.031 tors. eta vs tors. theta energy: -56.230 Dist. restrs. and SS energy: 1.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -479.684861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.684861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.730432 (E_RNA) where: Base-Base interactions energy: -339.124 where: short stacking energy: -127.200 Base-Backbone interact. energy: -1.786 local terms energy: -143.820304 where: bonds (distance) C4'-P energy: -15.900 bonds (distance) P-C4' energy: -35.682 flat angles C4'-P-C4' energy: -35.775 flat angles P-C4'-P energy: -27.027 tors. eta vs tors. theta energy: -29.436 Dist. restrs. and SS energy: 5.046 (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: 9 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -698.388958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.388958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.724366 (E_RNA) where: Base-Base interactions energy: -482.066 where: short stacking energy: -202.193 Base-Backbone interact. energy: -0.181 local terms energy: -216.476953 where: bonds (distance) C4'-P energy: -43.586 bonds (distance) P-C4' energy: -42.255 flat angles C4'-P-C4' energy: -41.820 flat angles P-C4'-P energy: -28.551 tors. eta vs tors. theta energy: -60.266 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: 5 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -696.182742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.182742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.785296 (E_RNA) where: Base-Base interactions energy: -491.197 where: short stacking energy: -192.466 Base-Backbone interact. energy: -0.167 local terms energy: -205.420929 where: bonds (distance) C4'-P energy: -38.776 bonds (distance) P-C4' energy: -38.963 flat angles C4'-P-C4' energy: -44.586 flat angles P-C4'-P energy: -19.014 tors. eta vs tors. theta energy: -64.081 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -685.761198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.761198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.961861 (E_RNA) where: Base-Base interactions energy: -481.246 where: short stacking energy: -204.019 Base-Backbone interact. energy: -0.078 local terms energy: -204.637736 where: bonds (distance) C4'-P energy: -36.994 bonds (distance) P-C4' energy: -28.789 flat angles C4'-P-C4' energy: -43.478 flat angles P-C4'-P energy: -34.045 tors. eta vs tors. theta energy: -61.332 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: 7 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -667.152433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.152433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.397372 (E_RNA) where: Base-Base interactions energy: -468.067 where: short stacking energy: -190.826 Base-Backbone interact. energy: -0.004 local terms energy: -199.326197 where: bonds (distance) C4'-P energy: -40.130 bonds (distance) P-C4' energy: -29.357 flat angles C4'-P-C4' energy: -43.366 flat angles P-C4'-P energy: -24.985 tors. eta vs tors. theta energy: -61.488 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: 3 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -653.838178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.838178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.538329 (E_RNA) where: Base-Base interactions energy: -461.024 where: short stacking energy: -181.271 Base-Backbone interact. energy: -0.019 local terms energy: -193.494966 where: bonds (distance) C4'-P energy: -30.537 bonds (distance) P-C4' energy: -33.912 flat angles C4'-P-C4' energy: -42.691 flat angles P-C4'-P energy: -27.447 tors. eta vs tors. theta energy: -58.907 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -646.582578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.582578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.109113 (E_RNA) where: Base-Base interactions energy: -462.356 where: short stacking energy: -188.622 Base-Backbone interact. energy: -0.644 local terms energy: -185.108530 where: bonds (distance) C4'-P energy: -29.344 bonds (distance) P-C4' energy: -38.017 flat angles C4'-P-C4' energy: -38.718 flat angles P-C4'-P energy: -24.876 tors. eta vs tors. theta energy: -54.154 Dist. restrs. and SS energy: 1.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -617.144544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.144544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.846266 (E_RNA) where: Base-Base interactions energy: -427.815 where: short stacking energy: -168.878 Base-Backbone interact. energy: -0.213 local terms energy: -189.818310 where: bonds (distance) C4'-P energy: -36.877 bonds (distance) P-C4' energy: -36.344 flat angles C4'-P-C4' energy: -39.936 flat angles P-C4'-P energy: -23.764 tors. eta vs tors. theta energy: -52.898 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: 10 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -604.539558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.539558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.243872 (E_RNA) where: Base-Base interactions energy: -427.098 where: short stacking energy: -173.876 Base-Backbone interact. energy: -0.726 local terms energy: -177.419288 where: bonds (distance) C4'-P energy: -23.847 bonds (distance) P-C4' energy: -38.510 flat angles C4'-P-C4' energy: -38.837 flat angles P-C4'-P energy: -20.068 tors. eta vs tors. theta energy: -56.156 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: 4 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -591.770481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.770481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.066804 (E_RNA) where: Base-Base interactions energy: -424.546 where: short stacking energy: -166.890 Base-Backbone interact. energy: -1.015 local terms energy: -166.506205 where: bonds (distance) C4'-P energy: -27.969 bonds (distance) P-C4' energy: -30.452 flat angles C4'-P-C4' energy: -36.126 flat angles P-C4'-P energy: -23.610 tors. eta vs tors. theta energy: -48.349 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: 6 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -475.894708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.894708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.763250 (E_RNA) where: Base-Base interactions energy: -348.368 where: short stacking energy: -141.899 Base-Backbone interact. energy: 2.697 local terms energy: -134.091500 where: bonds (distance) C4'-P energy: -27.097 bonds (distance) P-C4' energy: -25.989 flat angles C4'-P-C4' energy: -31.381 flat angles P-C4'-P energy: -16.176 tors. eta vs tors. theta energy: -33.450 Dist. restrs. and SS energy: 3.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -704.991843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.991843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.635662 (E_RNA) where: Base-Base interactions energy: -491.930 where: short stacking energy: -215.393 Base-Backbone interact. energy: -0.020 local terms energy: -213.685531 where: bonds (distance) C4'-P energy: -31.650 bonds (distance) P-C4' energy: -38.566 flat angles C4'-P-C4' energy: -43.915 flat angles P-C4'-P energy: -29.055 tors. eta vs tors. theta energy: -70.498 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -693.495594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.495594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.825233 (E_RNA) where: Base-Base interactions energy: -484.616 where: short stacking energy: -203.620 Base-Backbone interact. energy: -0.094 local terms energy: -209.114418 where: bonds (distance) C4'-P energy: -34.802 bonds (distance) P-C4' energy: -38.629 flat angles C4'-P-C4' energy: -42.239 flat angles P-C4'-P energy: -29.197 tors. eta vs tors. theta energy: -64.248 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: 3, replica: 1 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -684.979766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.979766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.269296 (E_RNA) where: Base-Base interactions energy: -481.020 where: short stacking energy: -206.417 Base-Backbone interact. energy: -0.077 local terms energy: -204.171758 where: bonds (distance) C4'-P energy: -34.358 bonds (distance) P-C4' energy: -36.203 flat angles C4'-P-C4' energy: -43.794 flat angles P-C4'-P energy: -27.603 tors. eta vs tors. theta energy: -62.214 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: 7 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -671.613573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.613573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.292512 (E_RNA) where: Base-Base interactions energy: -476.067 where: short stacking energy: -189.661 Base-Backbone interact. energy: -0.062 local terms energy: -197.164420 where: bonds (distance) C4'-P energy: -34.254 bonds (distance) P-C4' energy: -27.129 flat angles C4'-P-C4' energy: -40.312 flat angles P-C4'-P energy: -33.087 tors. eta vs tors. theta energy: -62.382 Dist. restrs. and SS energy: 1.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -644.369050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.369050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.937795 (E_RNA) where: Base-Base interactions energy: -449.353 where: short stacking energy: -190.507 Base-Backbone interact. energy: -0.094 local terms energy: -195.491191 where: bonds (distance) C4'-P energy: -31.774 bonds (distance) P-C4' energy: -36.592 flat angles C4'-P-C4' energy: -38.877 flat angles P-C4'-P energy: -28.510 tors. eta vs tors. theta energy: -59.738 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -643.709766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.709766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.375027 (E_RNA) where: Base-Base interactions energy: -456.726 where: short stacking energy: -193.254 Base-Backbone interact. energy: 0.758 local terms energy: -188.407073 where: bonds (distance) C4'-P energy: -37.773 bonds (distance) P-C4' energy: -35.442 flat angles C4'-P-C4' energy: -33.584 flat angles P-C4'-P energy: -28.357 tors. eta vs tors. theta energy: -53.250 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: 7, replica: 10 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -645.515799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.515799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.137741 (E_RNA) where: Base-Base interactions energy: -453.449 where: short stacking energy: -180.533 Base-Backbone interact. energy: -0.889 local terms energy: -191.799801 where: bonds (distance) C4'-P energy: -32.745 bonds (distance) P-C4' energy: -37.997 flat angles C4'-P-C4' energy: -33.377 flat angles P-C4'-P energy: -31.811 tors. eta vs tors. theta energy: -55.869 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: 8, replica: 2 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -627.494598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.494598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.669962 (E_RNA) where: Base-Base interactions energy: -440.907 where: short stacking energy: -186.943 Base-Backbone interact. energy: -0.294 local terms energy: -186.469038 where: bonds (distance) C4'-P energy: -32.850 bonds (distance) P-C4' energy: -30.725 flat angles C4'-P-C4' energy: -39.984 flat angles P-C4'-P energy: -24.565 tors. eta vs tors. theta energy: -58.345 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: 9, replica: 4 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -593.577018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.577018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.069215 (E_RNA) where: Base-Base interactions energy: -422.737 where: short stacking energy: -164.476 Base-Backbone interact. energy: -0.392 local terms energy: -170.940457 where: bonds (distance) C4'-P energy: -33.211 bonds (distance) P-C4' energy: -24.079 flat angles C4'-P-C4' energy: -38.059 flat angles P-C4'-P energy: -25.658 tors. eta vs tors. theta energy: -49.933 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: 10, replica: 6 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -470.589863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.589863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.024937 (E_RNA) where: Base-Base interactions energy: -331.823 where: short stacking energy: -129.427 Base-Backbone interact. energy: -0.119 local terms energy: -142.083715 where: bonds (distance) C4'-P energy: -31.109 bonds (distance) P-C4' energy: -31.069 flat angles C4'-P-C4' energy: -37.122 flat angles P-C4'-P energy: -14.301 tors. eta vs tors. theta energy: -28.483 Dist. restrs. and SS energy: 3.435 (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: 9 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -705.149971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.149971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.359783 (E_RNA) where: Base-Base interactions energy: -493.199 where: short stacking energy: -207.771 Base-Backbone interact. energy: 1.146 local terms energy: -213.306664 where: bonds (distance) C4'-P energy: -37.541 bonds (distance) P-C4' energy: -38.017 flat angles C4'-P-C4' energy: -44.133 flat angles P-C4'-P energy: -29.902 tors. eta vs tors. theta energy: -63.714 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: 5 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -707.213559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.213559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.347066 (E_RNA) where: Base-Base interactions energy: -486.266 where: short stacking energy: -214.324 Base-Backbone interact. energy: -0.202 local terms energy: -220.878655 where: bonds (distance) C4'-P energy: -35.685 bonds (distance) P-C4' energy: -42.114 flat angles C4'-P-C4' energy: -43.124 flat angles P-C4'-P energy: -32.521 tors. eta vs tors. theta energy: -67.434 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: 1 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -676.212438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.212438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.678517 (E_RNA) where: Base-Base interactions energy: -473.322 where: short stacking energy: -199.038 Base-Backbone interact. energy: -0.598 local terms energy: -202.757772 where: bonds (distance) C4'-P energy: -36.755 bonds (distance) P-C4' energy: -34.922 flat angles C4'-P-C4' energy: -41.635 flat angles P-C4'-P energy: -26.465 tors. eta vs tors. theta energy: -62.980 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -664.111490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.111490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.583228 (E_RNA) where: Base-Base interactions energy: -458.288 where: short stacking energy: -193.270 Base-Backbone interact. energy: -0.442 local terms energy: -205.853317 where: bonds (distance) C4'-P energy: -33.298 bonds (distance) P-C4' energy: -37.664 flat angles C4'-P-C4' energy: -42.966 flat angles P-C4'-P energy: -31.594 tors. eta vs tors. theta energy: -60.332 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: 7 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -656.372326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.372326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.287294 (E_RNA) where: Base-Base interactions energy: -460.956 where: short stacking energy: -188.616 Base-Backbone interact. energy: -0.289 local terms energy: -196.042569 where: bonds (distance) C4'-P energy: -31.551 bonds (distance) P-C4' energy: -34.381 flat angles C4'-P-C4' energy: -41.884 flat angles P-C4'-P energy: -26.855 tors. eta vs tors. theta energy: -61.372 Dist. restrs. and SS energy: 0.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -649.482006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.482006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.803716 (E_RNA) where: Base-Base interactions energy: -467.544 where: short stacking energy: -187.648 Base-Backbone interact. energy: 3.392 local terms energy: -185.651472 where: bonds (distance) C4'-P energy: -26.685 bonds (distance) P-C4' energy: -32.239 flat angles C4'-P-C4' energy: -38.770 flat angles P-C4'-P energy: -28.419 tors. eta vs tors. theta energy: -59.537 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: 7, replica: 3 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -650.275339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.275339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.585251 (E_RNA) where: Base-Base interactions energy: -457.500 where: short stacking energy: -193.408 Base-Backbone interact. energy: -0.148 local terms energy: -192.936909 where: bonds (distance) C4'-P energy: -27.362 bonds (distance) P-C4' energy: -33.661 flat angles C4'-P-C4' energy: -40.576 flat angles P-C4'-P energy: -28.235 tors. eta vs tors. theta energy: -63.102 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: 4 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -600.180053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.180053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.576084 (E_RNA) where: Base-Base interactions energy: -432.224 where: short stacking energy: -168.915 Base-Backbone interact. energy: 1.024 local terms energy: -169.376469 where: bonds (distance) C4'-P energy: -29.230 bonds (distance) P-C4' energy: -29.240 flat angles C4'-P-C4' energy: -39.209 flat angles P-C4'-P energy: -21.818 tors. eta vs tors. theta energy: -49.880 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: 2 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -595.758506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.758506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.222030 (E_RNA) where: Base-Base interactions energy: -431.119 where: short stacking energy: -177.215 Base-Backbone interact. energy: -0.349 local terms energy: -164.753672 where: bonds (distance) C4'-P energy: -28.793 bonds (distance) P-C4' energy: -22.785 flat angles C4'-P-C4' energy: -36.085 flat angles P-C4'-P energy: -29.202 tors. eta vs tors. theta energy: -47.889 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: 10, replica: 6 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -454.533005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.533005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.046775 (E_RNA) where: Base-Base interactions energy: -329.272 where: short stacking energy: -126.314 Base-Backbone interact. energy: 1.634 local terms energy: -129.408746 where: bonds (distance) C4'-P energy: -21.508 bonds (distance) P-C4' energy: -27.827 flat angles C4'-P-C4' energy: -31.183 flat angles P-C4'-P energy: -22.205 tors. eta vs tors. theta energy: -26.686 Dist. restrs. and SS energy: 2.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -705.979264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.979264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.163062 (E_RNA) where: Base-Base interactions energy: -492.074 where: short stacking energy: -207.969 Base-Backbone interact. energy: -0.265 local terms energy: -213.823721 where: bonds (distance) C4'-P energy: -32.737 bonds (distance) P-C4' energy: -37.805 flat angles C4'-P-C4' energy: -45.028 flat angles P-C4'-P energy: -34.519 tors. eta vs tors. theta energy: -63.735 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: 9 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -686.550070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.550070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.815908 (E_RNA) where: Base-Base interactions energy: -473.285 where: short stacking energy: -206.956 Base-Backbone interact. energy: -0.043 local terms energy: -213.488159 where: bonds (distance) C4'-P energy: -40.576 bonds (distance) P-C4' energy: -33.038 flat angles C4'-P-C4' energy: -42.875 flat angles P-C4'-P energy: -31.024 tors. eta vs tors. theta energy: -65.975 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: 1 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -683.044398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.044398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.206652 (E_RNA) where: Base-Base interactions energy: -478.117 where: short stacking energy: -199.785 Base-Backbone interact. energy: -0.142 local terms energy: -204.947480 where: bonds (distance) C4'-P energy: -35.915 bonds (distance) P-C4' energy: -36.901 flat angles C4'-P-C4' energy: -37.624 flat angles P-C4'-P energy: -28.020 tors. eta vs tors. theta energy: -66.487 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: 8 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -670.762525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.762525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.974527 (E_RNA) where: Base-Base interactions energy: -461.704 where: short stacking energy: -195.644 Base-Backbone interact. energy: -0.229 local terms energy: -209.040990 where: bonds (distance) C4'-P energy: -42.975 bonds (distance) P-C4' energy: -37.493 flat angles C4'-P-C4' energy: -42.564 flat angles P-C4'-P energy: -21.791 tors. eta vs tors. theta energy: -64.218 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: 42 Temperature: 1.100000 Total energy: -662.468631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.468631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.714241 (E_RNA) where: Base-Base interactions energy: -463.231 where: short stacking energy: -195.902 Base-Backbone interact. energy: -0.053 local terms energy: -199.430650 where: bonds (distance) C4'-P energy: -29.812 bonds (distance) P-C4' energy: -40.102 flat angles C4'-P-C4' energy: -40.744 flat angles P-C4'-P energy: -29.452 tors. eta vs tors. theta energy: -59.321 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: 6, replica: 10 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -621.021750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.021750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.813976 (E_RNA) where: Base-Base interactions energy: -436.336 where: short stacking energy: -182.632 Base-Backbone interact. energy: -0.679 local terms energy: -184.798973 where: bonds (distance) C4'-P energy: -33.963 bonds (distance) P-C4' energy: -32.532 flat angles C4'-P-C4' energy: -36.531 flat angles P-C4'-P energy: -27.240 tors. eta vs tors. theta energy: -54.533 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: 42 Temperature: 1.200000 Total energy: -615.672495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.672495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.182420 (E_RNA) where: Base-Base interactions energy: -436.278 where: short stacking energy: -180.141 Base-Backbone interact. energy: -0.603 local terms energy: -179.301351 where: bonds (distance) C4'-P energy: -25.550 bonds (distance) P-C4' energy: -35.094 flat angles C4'-P-C4' energy: -31.339 flat angles P-C4'-P energy: -27.466 tors. eta vs tors. theta energy: -59.852 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: 4 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -600.593855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.593855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.716998 (E_RNA) where: Base-Base interactions energy: -432.804 where: short stacking energy: -174.534 Base-Backbone interact. energy: 0.929 local terms energy: -168.842118 where: bonds (distance) C4'-P energy: -30.888 bonds (distance) P-C4' energy: -20.564 flat angles C4'-P-C4' energy: -38.448 flat angles P-C4'-P energy: -26.637 tors. eta vs tors. theta energy: -52.306 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -582.166300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.166300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.920161 (E_RNA) where: Base-Base interactions energy: -413.251 where: short stacking energy: -177.867 Base-Backbone interact. energy: -0.132 local terms energy: -169.537802 where: bonds (distance) C4'-P energy: -35.162 bonds (distance) P-C4' energy: -24.224 flat angles C4'-P-C4' energy: -31.622 flat angles P-C4'-P energy: -24.206 tors. eta vs tors. theta energy: -54.324 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: 10, replica: 6 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -492.205859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.205859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.364806 (E_RNA) where: Base-Base interactions energy: -362.760 where: short stacking energy: -130.907 Base-Backbone interact. energy: 0.495 local terms energy: -133.100550 where: bonds (distance) C4'-P energy: -29.183 bonds (distance) P-C4' energy: -26.690 flat angles C4'-P-C4' energy: -31.628 flat angles P-C4'-P energy: -19.442 tors. eta vs tors. theta energy: -26.157 Dist. restrs. and SS energy: 3.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -702.290286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.290286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.603600 (E_RNA) where: Base-Base interactions energy: -485.960 where: short stacking energy: -206.465 Base-Backbone interact. energy: -0.704 local terms energy: -215.939554 where: bonds (distance) C4'-P energy: -38.091 bonds (distance) P-C4' energy: -34.926 flat angles C4'-P-C4' energy: -45.571 flat angles P-C4'-P energy: -33.482 tors. eta vs tors. theta energy: -63.869 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: 9 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -696.625076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.625076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.853658 (E_RNA) where: Base-Base interactions energy: -479.337 where: short stacking energy: -200.738 Base-Backbone interact. energy: -0.075 local terms energy: -217.441680 where: bonds (distance) C4'-P energy: -38.266 bonds (distance) P-C4' energy: -40.012 flat angles C4'-P-C4' energy: -43.281 flat angles P-C4'-P energy: -31.253 tors. eta vs tors. theta energy: -64.629 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: 1 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -683.526744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.526744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.060807 (E_RNA) where: Base-Base interactions energy: -489.469 where: short stacking energy: -199.951 Base-Backbone interact. energy: -0.339 local terms energy: -194.253143 where: bonds (distance) C4'-P energy: -32.944 bonds (distance) P-C4' energy: -34.448 flat angles C4'-P-C4' energy: -35.976 flat angles P-C4'-P energy: -29.887 tors. eta vs tors. theta energy: -60.998 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: 4, replica: 8 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -670.107128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.107128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.609102 (E_RNA) where: Base-Base interactions energy: -471.058 where: short stacking energy: -199.561 Base-Backbone interact. energy: 0.691 local terms energy: -200.242264 where: bonds (distance) C4'-P energy: -31.221 bonds (distance) P-C4' energy: -37.137 flat angles C4'-P-C4' energy: -42.886 flat angles P-C4'-P energy: -29.708 tors. eta vs tors. theta energy: -59.290 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: 7 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -656.415775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.415775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.772215 (E_RNA) where: Base-Base interactions energy: -451.192 where: short stacking energy: -186.520 Base-Backbone interact. energy: 1.116 local terms energy: -206.696740 where: bonds (distance) C4'-P energy: -36.383 bonds (distance) P-C4' energy: -36.411 flat angles C4'-P-C4' energy: -45.354 flat angles P-C4'-P energy: -32.725 tors. eta vs tors. theta energy: -55.823 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: 3 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -636.355531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.355531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.533073 (E_RNA) where: Base-Base interactions energy: -455.921 where: short stacking energy: -192.050 Base-Backbone interact. energy: -2.298 local terms energy: -178.313741 where: bonds (distance) C4'-P energy: -27.263 bonds (distance) P-C4' energy: -36.943 flat angles C4'-P-C4' energy: -29.333 flat angles P-C4'-P energy: -26.296 tors. eta vs tors. theta energy: -58.479 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: 7, replica: 10 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -622.742668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.742668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.426139 (E_RNA) where: Base-Base interactions energy: -449.817 where: short stacking energy: -186.369 Base-Backbone interact. energy: -0.067 local terms energy: -173.542460 where: bonds (distance) C4'-P energy: -18.291 bonds (distance) P-C4' energy: -26.831 flat angles C4'-P-C4' energy: -41.773 flat angles P-C4'-P energy: -28.808 tors. eta vs tors. theta energy: -57.839 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -616.688000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.688000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.388880 (E_RNA) where: Base-Base interactions energy: -437.322 where: short stacking energy: -173.130 Base-Backbone interact. energy: -0.809 local terms energy: -179.258359 where: bonds (distance) C4'-P energy: -33.049 bonds (distance) P-C4' energy: -37.824 flat angles C4'-P-C4' energy: -35.846 flat angles P-C4'-P energy: -20.922 tors. eta vs tors. theta energy: -51.616 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: 9, replica: 2 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -589.772497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.772497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.019051 (E_RNA) where: Base-Base interactions energy: -414.626 where: short stacking energy: -179.850 Base-Backbone interact. energy: -0.104 local terms energy: -175.289496 where: bonds (distance) C4'-P energy: -32.065 bonds (distance) P-C4' energy: -31.874 flat angles C4'-P-C4' energy: -36.477 flat angles P-C4'-P energy: -22.756 tors. eta vs tors. theta energy: -52.117 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: 6 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -495.826972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.826972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.802454 (E_RNA) where: Base-Base interactions energy: -343.583 where: short stacking energy: -140.094 Base-Backbone interact. energy: 0.622 local terms energy: -157.841798 where: bonds (distance) C4'-P energy: -29.261 bonds (distance) P-C4' energy: -21.421 flat angles C4'-P-C4' energy: -37.126 flat angles P-C4'-P energy: -26.320 tors. eta vs tors. theta energy: -43.714 Dist. restrs. and SS energy: 4.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -714.298151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.298151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.583355 (E_RNA) where: Base-Base interactions energy: -492.057 where: short stacking energy: -217.541 Base-Backbone interact. energy: -0.315 local terms energy: -222.211585 where: bonds (distance) C4'-P energy: -41.232 bonds (distance) P-C4' energy: -40.847 flat angles C4'-P-C4' energy: -40.108 flat angles P-C4'-P energy: -35.335 tors. eta vs tors. theta energy: -64.690 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: 9 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -694.022511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.022511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.272367 (E_RNA) where: Base-Base interactions energy: -489.119 where: short stacking energy: -198.256 Base-Backbone interact. energy: -0.010 local terms energy: -205.142681 where: bonds (distance) C4'-P energy: -38.238 bonds (distance) P-C4' energy: -32.057 flat angles C4'-P-C4' energy: -37.834 flat angles P-C4'-P energy: -35.914 tors. eta vs tors. theta energy: -61.100 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: 8 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -689.633849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.633849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.576741 (E_RNA) where: Base-Base interactions energy: -482.979 where: short stacking energy: -201.396 Base-Backbone interact. energy: -0.060 local terms energy: -207.537895 where: bonds (distance) C4'-P energy: -41.670 bonds (distance) P-C4' energy: -35.872 flat angles C4'-P-C4' energy: -42.038 flat angles P-C4'-P energy: -24.341 tors. eta vs tors. theta energy: -63.617 Dist. restrs. and SS energy: 0.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -691.482454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.482454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.631479 (E_RNA) where: Base-Base interactions energy: -476.494 where: short stacking energy: -210.915 Base-Backbone interact. energy: -0.320 local terms energy: -214.817508 where: bonds (distance) C4'-P energy: -38.320 bonds (distance) P-C4' energy: -36.105 flat angles C4'-P-C4' energy: -42.973 flat angles P-C4'-P energy: -29.684 tors. eta vs tors. theta energy: -67.735 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: 3 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -665.432673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.432673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.148569 (E_RNA) where: Base-Base interactions energy: -471.295 where: short stacking energy: -196.400 Base-Backbone interact. energy: -0.284 local terms energy: -194.570005 where: bonds (distance) C4'-P energy: -32.392 bonds (distance) P-C4' energy: -37.009 flat angles C4'-P-C4' energy: -31.986 flat angles P-C4'-P energy: -30.628 tors. eta vs tors. theta energy: -62.555 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: 7 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -641.693397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.693397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.121083 (E_RNA) where: Base-Base interactions energy: -451.831 where: short stacking energy: -183.668 Base-Backbone interact. energy: -0.078 local terms energy: -190.212513 where: bonds (distance) C4'-P energy: -38.618 bonds (distance) P-C4' energy: -29.786 flat angles C4'-P-C4' energy: -35.111 flat angles P-C4'-P energy: -30.002 tors. eta vs tors. theta energy: -56.695 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: 7, replica: 10 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -624.651057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.651057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.446324 (E_RNA) where: Base-Base interactions energy: -443.523 where: short stacking energy: -186.552 Base-Backbone interact. energy: -0.565 local terms energy: -181.357611 where: bonds (distance) C4'-P energy: -37.430 bonds (distance) P-C4' energy: -29.011 flat angles C4'-P-C4' energy: -35.057 flat angles P-C4'-P energy: -23.059 tors. eta vs tors. theta energy: -56.801 Dist. restrs. and SS energy: 0.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -634.759337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.759337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.922289 (E_RNA) where: Base-Base interactions energy: -442.907 where: short stacking energy: -180.803 Base-Backbone interact. energy: -0.535 local terms energy: -192.480352 where: bonds (distance) C4'-P energy: -34.498 bonds (distance) P-C4' energy: -33.282 flat angles C4'-P-C4' energy: -41.188 flat angles P-C4'-P energy: -22.478 tors. eta vs tors. theta energy: -61.034 Dist. restrs. and SS energy: 1.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -591.985935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.985935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.506710 (E_RNA) where: Base-Base interactions energy: -425.206 where: short stacking energy: -189.332 Base-Backbone interact. energy: 2.577 local terms energy: -169.877561 where: bonds (distance) C4'-P energy: -21.389 bonds (distance) P-C4' energy: -29.357 flat angles C4'-P-C4' energy: -41.092 flat angles P-C4'-P energy: -24.474 tors. eta vs tors. theta energy: -53.566 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: 6 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -485.617846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.617846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.241651 (E_RNA) where: Base-Base interactions energy: -339.400 where: short stacking energy: -137.202 Base-Backbone interact. energy: -2.188 local terms energy: -146.653979 where: bonds (distance) C4'-P energy: -32.004 bonds (distance) P-C4' energy: -32.525 flat angles C4'-P-C4' energy: -25.475 flat angles P-C4'-P energy: -21.705 tors. eta vs tors. theta energy: -34.945 Dist. restrs. and SS energy: 2.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -704.418016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.418016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.551509 (E_RNA) where: Base-Base interactions energy: -488.330 where: short stacking energy: -206.183 Base-Backbone interact. energy: -0.003 local terms energy: -216.218226 where: bonds (distance) C4'-P energy: -42.019 bonds (distance) P-C4' energy: -41.171 flat angles C4'-P-C4' energy: -41.475 flat angles P-C4'-P energy: -23.810 tors. eta vs tors. theta energy: -67.745 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: 9 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -683.399688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.399688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.483231 (E_RNA) where: Base-Base interactions energy: -487.367 where: short stacking energy: -205.201 Base-Backbone interact. energy: 0.854 local terms energy: -196.970165 where: bonds (distance) C4'-P energy: -30.969 bonds (distance) P-C4' energy: -34.863 flat angles C4'-P-C4' energy: -41.589 flat angles P-C4'-P energy: -26.772 tors. eta vs tors. theta energy: -62.778 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: 3, replica: 8 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -688.688986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.688986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.712279 (E_RNA) where: Base-Base interactions energy: -486.112 where: short stacking energy: -204.032 Base-Backbone interact. energy: -0.501 local terms energy: -203.099530 where: bonds (distance) C4'-P energy: -30.757 bonds (distance) P-C4' energy: -35.666 flat angles C4'-P-C4' energy: -40.880 flat angles P-C4'-P energy: -30.958 tors. eta vs tors. theta energy: -64.838 Dist. restrs. and SS energy: 1.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -660.224778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.224778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.368054 (E_RNA) where: Base-Base interactions energy: -460.559 where: short stacking energy: -196.229 Base-Backbone interact. energy: -0.100 local terms energy: -199.709531 where: bonds (distance) C4'-P energy: -31.214 bonds (distance) P-C4' energy: -32.641 flat angles C4'-P-C4' energy: -42.078 flat angles P-C4'-P energy: -30.979 tors. eta vs tors. theta energy: -62.798 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: 5, replica: 3 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -659.614709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.614709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.199496 (E_RNA) where: Base-Base interactions energy: -469.831 where: short stacking energy: -185.237 Base-Backbone interact. energy: -0.284 local terms energy: -190.084125 where: bonds (distance) C4'-P energy: -24.656 bonds (distance) P-C4' energy: -36.113 flat angles C4'-P-C4' energy: -41.308 flat angles P-C4'-P energy: -30.512 tors. eta vs tors. theta energy: -57.495 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: 10 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -650.434038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.434038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.906901 (E_RNA) where: Base-Base interactions energy: -453.807 where: short stacking energy: -197.310 Base-Backbone interact. energy: -0.402 local terms energy: -197.698221 where: bonds (distance) C4'-P energy: -35.816 bonds (distance) P-C4' energy: -35.046 flat angles C4'-P-C4' energy: -42.627 flat angles P-C4'-P energy: -21.365 tors. eta vs tors. theta energy: -62.844 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: 7, replica: 7 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -602.221648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.221648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.215819 (E_RNA) where: Base-Base interactions energy: -419.998 where: short stacking energy: -173.873 Base-Backbone interact. energy: -0.361 local terms energy: -182.857178 where: bonds (distance) C4'-P energy: -32.792 bonds (distance) P-C4' energy: -38.194 flat angles C4'-P-C4' energy: -31.909 flat angles P-C4'-P energy: -28.868 tors. eta vs tors. theta energy: -51.095 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: 8, replica: 2 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -601.209235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.209235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.614928 (E_RNA) where: Base-Base interactions energy: -430.875 where: short stacking energy: -181.476 Base-Backbone interact. energy: -0.119 local terms energy: -170.620646 where: bonds (distance) C4'-P energy: -21.121 bonds (distance) P-C4' energy: -32.081 flat angles C4'-P-C4' energy: -34.306 flat angles P-C4'-P energy: -27.040 tors. eta vs tors. theta energy: -56.073 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -594.992090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.992090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.691021 (E_RNA) where: Base-Base interactions energy: -430.439 where: short stacking energy: -164.023 Base-Backbone interact. energy: -0.238 local terms energy: -166.014207 where: bonds (distance) C4'-P energy: -28.271 bonds (distance) P-C4' energy: -24.188 flat angles C4'-P-C4' energy: -36.426 flat angles P-C4'-P energy: -27.795 tors. eta vs tors. theta energy: -49.335 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: 10, replica: 6 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -514.550691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.550691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.502114 (E_RNA) where: Base-Base interactions energy: -367.602 where: short stacking energy: -148.453 Base-Backbone interact. energy: -1.547 local terms energy: -146.353184 where: bonds (distance) C4'-P energy: -20.257 bonds (distance) P-C4' energy: -40.917 flat angles C4'-P-C4' energy: -32.696 flat angles P-C4'-P energy: -15.178 tors. eta vs tors. theta energy: -37.305 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: 9 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -706.520530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.520530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.181085 (E_RNA) where: Base-Base interactions energy: -501.648 where: short stacking energy: -202.653 Base-Backbone interact. energy: -0.004 local terms energy: -205.529718 where: bonds (distance) C4'-P energy: -30.344 bonds (distance) P-C4' energy: -40.373 flat angles C4'-P-C4' energy: -42.600 flat angles P-C4'-P energy: -26.776 tors. eta vs tors. theta energy: -65.437 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -692.073050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.073050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.261721 (E_RNA) where: Base-Base interactions energy: -486.123 where: short stacking energy: -206.849 Base-Backbone interact. energy: 0.040 local terms energy: -206.178304 where: bonds (distance) C4'-P energy: -39.212 bonds (distance) P-C4' energy: -28.407 flat angles C4'-P-C4' energy: -48.681 flat angles P-C4'-P energy: -30.450 tors. eta vs tors. theta energy: -59.428 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: 1 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -675.747439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.747439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.886711 (E_RNA) where: Base-Base interactions energy: -472.578 where: short stacking energy: -198.453 Base-Backbone interact. energy: -0.248 local terms energy: -203.061059 where: bonds (distance) C4'-P energy: -38.221 bonds (distance) P-C4' energy: -34.819 flat angles C4'-P-C4' energy: -39.494 flat angles P-C4'-P energy: -27.351 tors. eta vs tors. theta energy: -63.177 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: 4, replica: 8 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -669.381103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.381103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.069423 (E_RNA) where: Base-Base interactions energy: -473.770 where: short stacking energy: -193.017 Base-Backbone interact. energy: -0.551 local terms energy: -195.749071 where: bonds (distance) C4'-P energy: -33.162 bonds (distance) P-C4' energy: -32.428 flat angles C4'-P-C4' energy: -44.418 flat angles P-C4'-P energy: -27.280 tors. eta vs tors. theta energy: -58.461 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -647.754138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.754138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.266756 (E_RNA) where: Base-Base interactions energy: -454.406 where: short stacking energy: -185.655 Base-Backbone interact. energy: -0.083 local terms energy: -193.777445 where: bonds (distance) C4'-P energy: -34.708 bonds (distance) P-C4' energy: -28.510 flat angles C4'-P-C4' energy: -39.155 flat angles P-C4'-P energy: -31.065 tors. eta vs tors. theta energy: -60.340 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: 6, replica: 10 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -647.018793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.018793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.460620 (E_RNA) where: Base-Base interactions energy: -473.959 where: short stacking energy: -196.130 Base-Backbone interact. energy: 2.676 local terms energy: -176.177845 where: bonds (distance) C4'-P energy: -22.576 bonds (distance) P-C4' energy: -24.518 flat angles C4'-P-C4' energy: -40.116 flat angles P-C4'-P energy: -23.858 tors. eta vs tors. theta energy: -65.110 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: 2 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -629.940428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.940428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.158708 (E_RNA) where: Base-Base interactions energy: -450.253 where: short stacking energy: -186.256 Base-Backbone interact. energy: -0.058 local terms energy: -179.848513 where: bonds (distance) C4'-P energy: -23.586 bonds (distance) P-C4' energy: -37.009 flat angles C4'-P-C4' energy: -35.901 flat angles P-C4'-P energy: -23.125 tors. eta vs tors. theta energy: -60.228 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -610.616098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.616098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.173223 (E_RNA) where: Base-Base interactions energy: -430.096 where: short stacking energy: -174.885 Base-Backbone interact. energy: -0.117 local terms energy: -180.959926 where: bonds (distance) C4'-P energy: -35.391 bonds (distance) P-C4' energy: -24.546 flat angles C4'-P-C4' energy: -36.037 flat angles P-C4'-P energy: -27.727 tors. eta vs tors. theta energy: -57.258 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -592.189529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.189529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.812473 (E_RNA) where: Base-Base interactions energy: -416.144 where: short stacking energy: -178.860 Base-Backbone interact. energy: -0.107 local terms energy: -176.561733 where: bonds (distance) C4'-P energy: -23.822 bonds (distance) P-C4' energy: -40.988 flat angles C4'-P-C4' energy: -33.592 flat angles P-C4'-P energy: -23.659 tors. eta vs tors. theta energy: -54.501 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: 10, replica: 6 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -480.586673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.586673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.160589 (E_RNA) where: Base-Base interactions energy: -350.916 where: short stacking energy: -120.859 Base-Backbone interact. energy: -0.239 local terms energy: -130.005280 where: bonds (distance) C4'-P energy: -23.006 bonds (distance) P-C4' energy: -28.505 flat angles C4'-P-C4' energy: -32.306 flat angles P-C4'-P energy: -15.619 tors. eta vs tors. theta energy: -30.570 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: 9 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -702.566147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.566147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.966228 (E_RNA) where: Base-Base interactions energy: -506.747 where: short stacking energy: -212.167 Base-Backbone interact. energy: -0.369 local terms energy: -195.850460 where: bonds (distance) C4'-P energy: -32.784 bonds (distance) P-C4' energy: -29.908 flat angles C4'-P-C4' energy: -43.258 flat angles P-C4'-P energy: -26.201 tors. eta vs tors. theta energy: -63.699 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -700.615001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.615001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.105472 (E_RNA) where: Base-Base interactions energy: -486.220 where: short stacking energy: -202.570 Base-Backbone interact. energy: -0.236 local terms energy: -214.650122 where: bonds (distance) C4'-P energy: -38.993 bonds (distance) P-C4' energy: -35.747 flat angles C4'-P-C4' energy: -44.871 flat angles P-C4'-P energy: -32.608 tors. eta vs tors. theta energy: -62.432 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: 5 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -683.479239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.479239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.842969 (E_RNA) where: Base-Base interactions energy: -465.525 where: short stacking energy: -202.792 Base-Backbone interact. energy: -0.143 local terms energy: -218.174085 where: bonds (distance) C4'-P energy: -35.334 bonds (distance) P-C4' energy: -35.854 flat angles C4'-P-C4' energy: -44.797 flat angles P-C4'-P energy: -35.801 tors. eta vs tors. theta energy: -66.388 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: 3 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -654.970535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.970535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.564501 (E_RNA) where: Base-Base interactions energy: -471.705 where: short stacking energy: -186.213 Base-Backbone interact. energy: -0.113 local terms energy: -183.745723 where: bonds (distance) C4'-P energy: -33.887 bonds (distance) P-C4' energy: -35.901 flat angles C4'-P-C4' energy: -35.782 flat angles P-C4'-P energy: -21.421 tors. eta vs tors. theta energy: -56.754 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: 5, replica: 8 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -667.371229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.371229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.903464 (E_RNA) where: Base-Base interactions energy: -468.908 where: short stacking energy: -195.544 Base-Backbone interact. energy: -0.033 local terms energy: -198.961929 where: bonds (distance) C4'-P energy: -38.368 bonds (distance) P-C4' energy: -31.299 flat angles C4'-P-C4' energy: -39.190 flat angles P-C4'-P energy: -29.622 tors. eta vs tors. theta energy: -60.482 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: 10 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -646.454484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.454484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.536033 (E_RNA) where: Base-Base interactions energy: -459.623 where: short stacking energy: -187.550 Base-Backbone interact. energy: 0.482 local terms energy: -187.395521 where: bonds (distance) C4'-P energy: -31.751 bonds (distance) P-C4' energy: -28.899 flat angles C4'-P-C4' energy: -41.676 flat angles P-C4'-P energy: -30.636 tors. eta vs tors. theta energy: -54.433 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: 7, replica: 2 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -645.811996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.811996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.481918 (E_RNA) where: Base-Base interactions energy: -456.977 where: short stacking energy: -191.433 Base-Backbone interact. energy: -0.013 local terms energy: -189.491528 where: bonds (distance) C4'-P energy: -34.554 bonds (distance) P-C4' energy: -28.183 flat angles C4'-P-C4' energy: -39.679 flat angles P-C4'-P energy: -20.970 tors. eta vs tors. theta energy: -66.107 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: 4 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -628.108714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.108714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.420651 (E_RNA) where: Base-Base interactions energy: -441.102 where: short stacking energy: -184.611 Base-Backbone interact. energy: -0.007 local terms energy: -187.310812 where: bonds (distance) C4'-P energy: -34.807 bonds (distance) P-C4' energy: -29.950 flat angles C4'-P-C4' energy: -39.603 flat angles P-C4'-P energy: -25.880 tors. eta vs tors. theta energy: -57.070 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: 7 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -549.774663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.774663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.516835 (E_RNA) where: Base-Base interactions energy: -385.201 where: short stacking energy: -150.182 Base-Backbone interact. energy: 1.217 local terms energy: -166.532454 where: bonds (distance) C4'-P energy: -35.566 bonds (distance) P-C4' energy: -30.837 flat angles C4'-P-C4' energy: -29.133 flat angles P-C4'-P energy: -20.348 tors. eta vs tors. theta energy: -50.649 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: 6 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -463.661131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.661131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.074037 (E_RNA) where: Base-Base interactions energy: -324.060 where: short stacking energy: -125.105 Base-Backbone interact. energy: 5.057 local terms energy: -149.071391 where: bonds (distance) C4'-P energy: -29.096 bonds (distance) P-C4' energy: -30.108 flat angles C4'-P-C4' energy: -43.359 flat angles P-C4'-P energy: -18.952 tors. eta vs tors. theta energy: -27.556 Dist. restrs. and SS energy: 4.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -717.202755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.202755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.584707 (E_RNA) where: Base-Base interactions energy: -495.818 where: short stacking energy: -217.213 Base-Backbone interact. energy: -0.130 local terms energy: -221.636773 where: bonds (distance) C4'-P energy: -34.918 bonds (distance) P-C4' energy: -41.887 flat angles C4'-P-C4' energy: -47.674 flat angles P-C4'-P energy: -32.240 tors. eta vs tors. theta energy: -64.919 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -690.336937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.336937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.734104 (E_RNA) where: Base-Base interactions energy: -492.139 where: short stacking energy: -203.089 Base-Backbone interact. energy: -0.047 local terms energy: -198.547704 where: bonds (distance) C4'-P energy: -34.570 bonds (distance) P-C4' energy: -37.743 flat angles C4'-P-C4' energy: -45.796 flat angles P-C4'-P energy: -21.974 tors. eta vs tors. theta energy: -58.466 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: 48 Temperature: 1.000000 Total energy: -673.026919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.026919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.754558 (E_RNA) where: Base-Base interactions energy: -471.632 where: short stacking energy: -198.257 Base-Backbone interact. energy: -0.064 local terms energy: -202.057895 where: bonds (distance) C4'-P energy: -29.091 bonds (distance) P-C4' energy: -34.569 flat angles C4'-P-C4' energy: -45.056 flat angles P-C4'-P energy: -29.868 tors. eta vs tors. theta energy: -63.474 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: 4, replica: 5 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -655.570064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.570064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.757798 (E_RNA) where: Base-Base interactions energy: -464.077 where: short stacking energy: -188.783 Base-Backbone interact. energy: 0.718 local terms energy: -192.398785 where: bonds (distance) C4'-P energy: -34.647 bonds (distance) P-C4' energy: -38.537 flat angles C4'-P-C4' energy: -39.548 flat angles P-C4'-P energy: -25.821 tors. eta vs tors. theta energy: -53.847 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: 5, replica: 10 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -666.735277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.735277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.333615 (E_RNA) where: Base-Base interactions energy: -451.069 where: short stacking energy: -187.158 Base-Backbone interact. energy: -0.596 local terms energy: -215.668564 where: bonds (distance) C4'-P energy: -26.527 bonds (distance) P-C4' energy: -41.254 flat angles C4'-P-C4' energy: -44.198 flat angles P-C4'-P energy: -36.776 tors. eta vs tors. theta energy: -66.913 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -643.628470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.628470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.918847 (E_RNA) where: Base-Base interactions energy: -457.260 where: short stacking energy: -190.153 Base-Backbone interact. energy: -0.713 local terms energy: -185.946160 where: bonds (distance) C4'-P energy: -33.001 bonds (distance) P-C4' energy: -29.695 flat angles C4'-P-C4' energy: -37.079 flat angles P-C4'-P energy: -27.081 tors. eta vs tors. theta energy: -59.091 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: 7, replica: 4 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -631.705205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.705205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.062408 (E_RNA) where: Base-Base interactions energy: -458.325 where: short stacking energy: -190.842 Base-Backbone interact. energy: -0.182 local terms energy: -174.555619 where: bonds (distance) C4'-P energy: -35.387 bonds (distance) P-C4' energy: -23.456 flat angles C4'-P-C4' energy: -40.134 flat angles P-C4'-P energy: -22.140 tors. eta vs tors. theta energy: -53.437 Dist. restrs. and SS energy: 1.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -625.017051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.017051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.592097 (E_RNA) where: Base-Base interactions energy: -444.911 where: short stacking energy: -190.320 Base-Backbone interact. energy: 0.347 local terms energy: -181.027505 where: bonds (distance) C4'-P energy: -34.956 bonds (distance) P-C4' energy: -22.698 flat angles C4'-P-C4' energy: -39.852 flat angles P-C4'-P energy: -19.379 tors. eta vs tors. theta energy: -64.142 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -572.629102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.629102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.824921 (E_RNA) where: Base-Base interactions energy: -416.525 where: short stacking energy: -160.888 Base-Backbone interact. energy: 0.913 local terms energy: -157.212701 where: bonds (distance) C4'-P energy: -25.206 bonds (distance) P-C4' energy: -26.023 flat angles C4'-P-C4' energy: -32.525 flat angles P-C4'-P energy: -26.454 tors. eta vs tors. theta energy: -47.005 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: 10, replica: 6 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -476.576421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.576421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.849535 (E_RNA) where: Base-Base interactions energy: -347.776 where: short stacking energy: -128.368 Base-Backbone interact. energy: -1.691 local terms energy: -129.382433 where: bonds (distance) C4'-P energy: -30.152 bonds (distance) P-C4' energy: -22.331 flat angles C4'-P-C4' energy: -37.267 flat angles P-C4'-P energy: -19.829 tors. eta vs tors. theta energy: -19.803 Dist. restrs. and SS energy: 2.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -700.700048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.700048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.801622 (E_RNA) where: Base-Base interactions energy: -488.421 where: short stacking energy: -204.638 Base-Backbone interact. energy: -0.033 local terms energy: -212.347358 where: bonds (distance) C4'-P energy: -36.647 bonds (distance) P-C4' energy: -39.272 flat angles C4'-P-C4' energy: -41.235 flat angles P-C4'-P energy: -35.225 tors. eta vs tors. theta energy: -59.967 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: 2, replica: 3 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -704.277343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.277343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.075646 (E_RNA) where: Base-Base interactions energy: -489.906 where: short stacking energy: -206.591 Base-Backbone interact. energy: -0.007 local terms energy: -215.162938 where: bonds (distance) C4'-P energy: -39.425 bonds (distance) P-C4' energy: -38.661 flat angles C4'-P-C4' energy: -41.513 flat angles P-C4'-P energy: -30.289 tors. eta vs tors. theta energy: -65.276 Dist. restrs. and SS energy: 0.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -689.902310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.902310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.225684 (E_RNA) where: Base-Base interactions energy: -486.680 where: short stacking energy: -205.672 Base-Backbone interact. energy: -0.005 local terms energy: -203.539841 where: bonds (distance) C4'-P energy: -38.300 bonds (distance) P-C4' energy: -38.226 flat angles C4'-P-C4' energy: -35.792 flat angles P-C4'-P energy: -27.059 tors. eta vs tors. theta energy: -64.163 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -664.283047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.283047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.062481 (E_RNA) where: Base-Base interactions energy: -469.353 where: short stacking energy: -192.999 Base-Backbone interact. energy: -0.148 local terms energy: -195.562241 where: bonds (distance) C4'-P energy: -28.742 bonds (distance) P-C4' energy: -32.857 flat angles C4'-P-C4' energy: -41.101 flat angles P-C4'-P energy: -31.310 tors. eta vs tors. theta energy: -61.553 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -652.423945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.423945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.623412 (E_RNA) where: Base-Base interactions energy: -464.308 where: short stacking energy: -189.494 Base-Backbone interact. energy: 0.005 local terms energy: -188.319872 where: bonds (distance) C4'-P energy: -20.319 bonds (distance) P-C4' energy: -37.435 flat angles C4'-P-C4' energy: -42.706 flat angles P-C4'-P energy: -30.619 tors. eta vs tors. theta energy: -57.240 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: 8 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -645.141214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.141214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.868936 (E_RNA) where: Base-Base interactions energy: -451.209 where: short stacking energy: -175.089 Base-Backbone interact. energy: -1.653 local terms energy: -193.006962 where: bonds (distance) C4'-P energy: -36.440 bonds (distance) P-C4' energy: -33.858 flat angles C4'-P-C4' energy: -39.264 flat angles P-C4'-P energy: -31.663 tors. eta vs tors. theta energy: -51.782 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: 49 Temperature: 1.200000 Total energy: -617.094609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.094609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.435877 (E_RNA) where: Base-Base interactions energy: -439.603 where: short stacking energy: -176.886 Base-Backbone interact. energy: -0.201 local terms energy: -177.631768 where: bonds (distance) C4'-P energy: -29.693 bonds (distance) P-C4' energy: -33.559 flat angles C4'-P-C4' energy: -44.006 flat angles P-C4'-P energy: -17.690 tors. eta vs tors. theta energy: -52.683 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: 2 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -634.854994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.854994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.402920 (E_RNA) where: Base-Base interactions energy: -445.845 where: short stacking energy: -171.250 Base-Backbone interact. energy: -0.753 local terms energy: -188.804669 where: bonds (distance) C4'-P energy: -34.934 bonds (distance) P-C4' energy: -34.673 flat angles C4'-P-C4' energy: -40.998 flat angles P-C4'-P energy: -26.131 tors. eta vs tors. theta energy: -52.068 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: 9, replica: 7 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -566.724761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.724761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.935647 (E_RNA) where: Base-Base interactions energy: -403.549 where: short stacking energy: -162.063 Base-Backbone interact. energy: -0.567 local terms energy: -162.819695 where: bonds (distance) C4'-P energy: -28.599 bonds (distance) P-C4' energy: -33.559 flat angles C4'-P-C4' energy: -40.981 flat angles P-C4'-P energy: -22.558 tors. eta vs tors. theta energy: -37.123 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -455.512235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.512235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.330336 (E_RNA) where: Base-Base interactions energy: -323.681 where: short stacking energy: -127.005 Base-Backbone interact. energy: -0.738 local terms energy: -136.911268 where: bonds (distance) C4'-P energy: -31.810 bonds (distance) P-C4' energy: -34.649 flat angles C4'-P-C4' energy: -31.091 flat angles P-C4'-P energy: -18.753 tors. eta vs tors. theta energy: -20.609 Dist. restrs. and SS energy: 5.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -705.187840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.187840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.761284 (E_RNA) where: Base-Base interactions energy: -497.526 where: short stacking energy: -205.271 Base-Backbone interact. energy: -0.053 local terms energy: -208.182550 where: bonds (distance) C4'-P energy: -36.483 bonds (distance) P-C4' energy: -39.062 flat angles C4'-P-C4' energy: -41.453 flat angles P-C4'-P energy: -29.215 tors. eta vs tors. theta energy: -61.970 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: 2, replica: 1 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -693.261943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.261943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.962651 (E_RNA) where: Base-Base interactions energy: -472.841 where: short stacking energy: -203.927 Base-Backbone interact. energy: -0.011 local terms energy: -221.111045 where: bonds (distance) C4'-P energy: -39.586 bonds (distance) P-C4' energy: -38.262 flat angles C4'-P-C4' energy: -42.383 flat angles P-C4'-P energy: -32.856 tors. eta vs tors. theta energy: -68.023 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -678.963857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.963857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.276943 (E_RNA) where: Base-Base interactions energy: -483.549 where: short stacking energy: -190.024 Base-Backbone interact. energy: -0.086 local terms energy: -196.642121 where: bonds (distance) C4'-P energy: -35.663 bonds (distance) P-C4' energy: -38.225 flat angles C4'-P-C4' energy: -38.048 flat angles P-C4'-P energy: -25.795 tors. eta vs tors. theta energy: -58.912 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: 4, replica: 9 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -662.953810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.953810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.482366 (E_RNA) where: Base-Base interactions energy: -476.571 where: short stacking energy: -199.866 Base-Backbone interact. energy: -0.059 local terms energy: -186.852164 where: bonds (distance) C4'-P energy: -27.631 bonds (distance) P-C4' energy: -35.608 flat angles C4'-P-C4' energy: -37.204 flat angles P-C4'-P energy: -26.654 tors. eta vs tors. theta energy: -59.755 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: 5, replica: 8 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -659.567080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.567080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.846843 (E_RNA) where: Base-Base interactions energy: -461.434 where: short stacking energy: -192.500 Base-Backbone interact. energy: -0.009 local terms energy: -198.404207 where: bonds (distance) C4'-P energy: -38.997 bonds (distance) P-C4' energy: -27.199 flat angles C4'-P-C4' energy: -38.300 flat angles P-C4'-P energy: -35.604 tors. eta vs tors. theta energy: -58.304 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: 6, replica: 10 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -656.129421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.129421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.521559 (E_RNA) where: Base-Base interactions energy: -465.638 where: short stacking energy: -191.068 Base-Backbone interact. energy: -0.161 local terms energy: -190.722541 where: bonds (distance) C4'-P energy: -23.110 bonds (distance) P-C4' energy: -36.412 flat angles C4'-P-C4' energy: -41.334 flat angles P-C4'-P energy: -26.849 tors. eta vs tors. theta energy: -63.018 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: 4 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -619.937158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.937158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.035652 (E_RNA) where: Base-Base interactions energy: -439.836 where: short stacking energy: -171.070 Base-Backbone interact. energy: -0.183 local terms energy: -180.016662 where: bonds (distance) C4'-P energy: -28.479 bonds (distance) P-C4' energy: -34.625 flat angles C4'-P-C4' energy: -30.889 flat angles P-C4'-P energy: -33.035 tors. eta vs tors. theta energy: -52.989 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: 8, replica: 2 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -617.473925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.473925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.932695 (E_RNA) where: Base-Base interactions energy: -436.239 where: short stacking energy: -178.592 Base-Backbone interact. energy: -0.211 local terms energy: -181.482439 where: bonds (distance) C4'-P energy: -32.369 bonds (distance) P-C4' energy: -31.360 flat angles C4'-P-C4' energy: -33.962 flat angles P-C4'-P energy: -30.640 tors. eta vs tors. theta energy: -53.152 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -556.137450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.137450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.488400 (E_RNA) where: Base-Base interactions energy: -392.795 where: short stacking energy: -162.066 Base-Backbone interact. energy: -0.288 local terms energy: -163.405627 where: bonds (distance) C4'-P energy: -21.663 bonds (distance) P-C4' energy: -35.975 flat angles C4'-P-C4' energy: -36.626 flat angles P-C4'-P energy: -20.658 tors. eta vs tors. theta energy: -48.484 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -483.380166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.380166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.508019 (E_RNA) where: Base-Base interactions energy: -362.482 where: short stacking energy: -132.935 Base-Backbone interact. energy: -1.148 local terms energy: -121.877986 where: bonds (distance) C4'-P energy: -25.433 bonds (distance) P-C4' energy: -26.270 flat angles C4'-P-C4' energy: -24.324 flat angles P-C4'-P energy: -16.052 tors. eta vs tors. theta energy: -29.799 Dist. restrs. and SS energy: 2.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -708.355703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.355703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.815587 (E_RNA) where: Base-Base interactions energy: -494.880 where: short stacking energy: -211.679 Base-Backbone interact. energy: -0.137 local terms energy: -213.798466 where: bonds (distance) C4'-P energy: -38.420 bonds (distance) P-C4' energy: -34.302 flat angles C4'-P-C4' energy: -46.557 flat angles P-C4'-P energy: -33.869 tors. eta vs tors. theta energy: -60.650 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -705.519002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.519002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.878609 (E_RNA) where: Base-Base interactions energy: -499.631 where: short stacking energy: -190.173 Base-Backbone interact. energy: -0.271 local terms energy: -205.976271 where: bonds (distance) C4'-P energy: -39.169 bonds (distance) P-C4' energy: -36.301 flat angles C4'-P-C4' energy: -38.631 flat angles P-C4'-P energy: -28.913 tors. eta vs tors. theta energy: -62.962 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -687.408586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.408586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.843668 (E_RNA) where: Base-Base interactions energy: -478.084 where: short stacking energy: -202.055 Base-Backbone interact. energy: -0.229 local terms energy: -209.531213 where: bonds (distance) C4'-P energy: -34.695 bonds (distance) P-C4' energy: -39.107 flat angles C4'-P-C4' energy: -46.501 flat angles P-C4'-P energy: -28.456 tors. eta vs tors. theta energy: -60.772 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: 8 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -679.813649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.813649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.122364 (E_RNA) where: Base-Base interactions energy: -484.509 where: short stacking energy: -198.280 Base-Backbone interact. energy: -0.384 local terms energy: -195.229405 where: bonds (distance) C4'-P energy: -32.627 bonds (distance) P-C4' energy: -36.335 flat angles C4'-P-C4' energy: -41.279 flat angles P-C4'-P energy: -25.961 tors. eta vs tors. theta energy: -59.028 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: 9 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -662.341662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.341662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.780610 (E_RNA) where: Base-Base interactions energy: -468.323 where: short stacking energy: -199.771 Base-Backbone interact. energy: -0.410 local terms energy: -194.048004 where: bonds (distance) C4'-P energy: -40.917 bonds (distance) P-C4' energy: -27.573 flat angles C4'-P-C4' energy: -39.171 flat angles P-C4'-P energy: -20.529 tors. eta vs tors. theta energy: -65.859 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -639.621787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.621787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.087694 (E_RNA) where: Base-Base interactions energy: -441.962 where: short stacking energy: -181.547 Base-Backbone interact. energy: -0.231 local terms energy: -197.895524 where: bonds (distance) C4'-P energy: -35.150 bonds (distance) P-C4' energy: -38.466 flat angles C4'-P-C4' energy: -40.298 flat angles P-C4'-P energy: -27.368 tors. eta vs tors. theta energy: -56.614 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: 4 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -590.439754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.439754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.761034 (E_RNA) where: Base-Base interactions energy: -410.656 where: short stacking energy: -158.402 Base-Backbone interact. energy: -0.315 local terms energy: -179.790696 where: bonds (distance) C4'-P energy: -33.468 bonds (distance) P-C4' energy: -24.976 flat angles C4'-P-C4' energy: -41.984 flat angles P-C4'-P energy: -27.787 tors. eta vs tors. theta energy: -51.575 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: 2 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -640.697957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.697957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.300383 (E_RNA) where: Base-Base interactions energy: -451.496 where: short stacking energy: -186.869 Base-Backbone interact. energy: -0.344 local terms energy: -189.460016 where: bonds (distance) C4'-P energy: -25.394 bonds (distance) P-C4' energy: -31.297 flat angles C4'-P-C4' energy: -42.750 flat angles P-C4'-P energy: -28.863 tors. eta vs tors. theta energy: -61.155 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: 9, replica: 7 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -539.567518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.567518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.222955 (E_RNA) where: Base-Base interactions energy: -385.237 where: short stacking energy: -147.203 Base-Backbone interact. energy: -0.249 local terms energy: -154.736935 where: bonds (distance) C4'-P energy: -38.768 bonds (distance) P-C4' energy: -30.544 flat angles C4'-P-C4' energy: -29.932 flat angles P-C4'-P energy: -19.119 tors. eta vs tors. theta energy: -36.374 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -497.124469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.124469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.153681 (E_RNA) where: Base-Base interactions energy: -372.074 where: short stacking energy: -134.705 Base-Backbone interact. energy: -0.510 local terms energy: -125.570258 where: bonds (distance) C4'-P energy: -25.048 bonds (distance) P-C4' energy: -17.293 flat angles C4'-P-C4' energy: -28.866 flat angles P-C4'-P energy: -21.133 tors. eta vs tors. theta energy: -33.230 Dist. restrs. and SS energy: 1.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -711.357104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.357104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.960968 (E_RNA) where: Base-Base interactions energy: -493.268 where: short stacking energy: -208.774 Base-Backbone interact. energy: -0.290 local terms energy: -218.402659 where: bonds (distance) C4'-P energy: -40.189 bonds (distance) P-C4' energy: -38.891 flat angles C4'-P-C4' energy: -41.670 flat angles P-C4'-P energy: -31.865 tors. eta vs tors. theta energy: -65.788 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: 2, replica: 1 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -701.557342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.557342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.090815 (E_RNA) where: Base-Base interactions energy: -496.413 where: short stacking energy: -209.673 Base-Backbone interact. energy: -0.175 local terms energy: -205.502903 where: bonds (distance) C4'-P energy: -35.728 bonds (distance) P-C4' energy: -31.499 flat angles C4'-P-C4' energy: -38.677 flat angles P-C4'-P energy: -31.838 tors. eta vs tors. theta energy: -67.760 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: 3, replica: 8 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -680.778100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.778100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.436876 (E_RNA) where: Base-Base interactions energy: -476.887 where: short stacking energy: -186.196 Base-Backbone interact. energy: -0.479 local terms energy: -204.070808 where: bonds (distance) C4'-P energy: -36.510 bonds (distance) P-C4' energy: -41.861 flat angles C4'-P-C4' energy: -38.591 flat angles P-C4'-P energy: -33.712 tors. eta vs tors. theta energy: -53.397 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -670.187228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.187228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.544447 (E_RNA) where: Base-Base interactions energy: -463.245 where: short stacking energy: -202.961 Base-Backbone interact. energy: -0.696 local terms energy: -206.603786 where: bonds (distance) C4'-P energy: -35.050 bonds (distance) P-C4' energy: -39.999 flat angles C4'-P-C4' energy: -40.821 flat angles P-C4'-P energy: -28.735 tors. eta vs tors. theta energy: -61.998 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: 5, replica: 9 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -666.436470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.436470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.897714 (E_RNA) where: Base-Base interactions energy: -464.232 where: short stacking energy: -197.742 Base-Backbone interact. energy: -0.173 local terms energy: -202.493090 where: bonds (distance) C4'-P energy: -39.396 bonds (distance) P-C4' energy: -32.735 flat angles C4'-P-C4' energy: -36.180 flat angles P-C4'-P energy: -29.559 tors. eta vs tors. theta energy: -64.623 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: 6, replica: 10 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -643.813010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.813010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.617333 (E_RNA) where: Base-Base interactions energy: -460.545 where: short stacking energy: -182.272 Base-Backbone interact. energy: 1.232 local terms energy: -185.303811 where: bonds (distance) C4'-P energy: -33.838 bonds (distance) P-C4' energy: -37.694 flat angles C4'-P-C4' energy: -37.309 flat angles P-C4'-P energy: -19.079 tors. eta vs tors. theta energy: -57.383 Dist. restrs. and SS energy: 0.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -588.934970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.934970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.386532 (E_RNA) where: Base-Base interactions energy: -419.774 where: short stacking energy: -160.174 Base-Backbone interact. energy: -0.464 local terms energy: -169.148108 where: bonds (distance) C4'-P energy: -32.332 bonds (distance) P-C4' energy: -30.419 flat angles C4'-P-C4' energy: -41.595 flat angles P-C4'-P energy: -24.714 tors. eta vs tors. theta energy: -40.088 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: 52 Temperature: 1.250000 Total energy: -617.772581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.772581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.229380 (E_RNA) where: Base-Base interactions energy: -436.834 where: short stacking energy: -189.043 Base-Backbone interact. energy: -0.208 local terms energy: -181.187244 where: bonds (distance) C4'-P energy: -20.157 bonds (distance) P-C4' energy: -36.503 flat angles C4'-P-C4' energy: -39.951 flat angles P-C4'-P energy: -29.331 tors. eta vs tors. theta energy: -55.244 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: 7 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -545.627051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.627051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.057610 (E_RNA) where: Base-Base interactions energy: -387.422 where: short stacking energy: -144.235 Base-Backbone interact. energy: -0.407 local terms energy: -158.228278 where: bonds (distance) C4'-P energy: -30.586 bonds (distance) P-C4' energy: -27.576 flat angles C4'-P-C4' energy: -33.182 flat angles P-C4'-P energy: -25.143 tors. eta vs tors. theta energy: -41.741 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -521.694259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.694259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.081975 (E_RNA) where: Base-Base interactions energy: -358.826 where: short stacking energy: -151.467 Base-Backbone interact. energy: 1.132 local terms energy: -168.387322 where: bonds (distance) C4'-P energy: -30.419 bonds (distance) P-C4' energy: -26.951 flat angles C4'-P-C4' energy: -37.500 flat angles P-C4'-P energy: -27.552 tors. eta vs tors. theta energy: -45.965 Dist. restrs. and SS energy: 4.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -712.612443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.612443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.855852 (E_RNA) where: Base-Base interactions energy: -499.204 where: short stacking energy: -211.495 Base-Backbone interact. energy: -0.817 local terms energy: -212.835069 where: bonds (distance) C4'-P energy: -36.993 bonds (distance) P-C4' energy: -41.908 flat angles C4'-P-C4' energy: -39.187 flat angles P-C4'-P energy: -26.030 tors. eta vs tors. theta energy: -68.717 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: 2, replica: 1 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -698.933681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.933681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.203204 (E_RNA) where: Base-Base interactions energy: -494.570 where: short stacking energy: -198.394 Base-Backbone interact. energy: -0.372 local terms energy: -204.261301 where: bonds (distance) C4'-P energy: -35.951 bonds (distance) P-C4' energy: -35.968 flat angles C4'-P-C4' energy: -39.425 flat angles P-C4'-P energy: -28.432 tors. eta vs tors. theta energy: -64.486 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: 8 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -686.262654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.262654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.531323 (E_RNA) where: Base-Base interactions energy: -480.179 where: short stacking energy: -200.441 Base-Backbone interact. energy: -0.563 local terms energy: -205.789491 where: bonds (distance) C4'-P energy: -39.520 bonds (distance) P-C4' energy: -29.307 flat angles C4'-P-C4' energy: -40.069 flat angles P-C4'-P energy: -33.712 tors. eta vs tors. theta energy: -63.181 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: 5 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -673.356196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.356196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.054975 (E_RNA) where: Base-Base interactions energy: -472.971 where: short stacking energy: -198.322 Base-Backbone interact. energy: -0.202 local terms energy: -200.882835 where: bonds (distance) C4'-P energy: -36.650 bonds (distance) P-C4' energy: -31.257 flat angles C4'-P-C4' energy: -45.127 flat angles P-C4'-P energy: -27.869 tors. eta vs tors. theta energy: -59.981 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -664.262145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.262145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.479606 (E_RNA) where: Base-Base interactions energy: -461.911 where: short stacking energy: -192.899 Base-Backbone interact. energy: -0.023 local terms energy: -202.545400 where: bonds (distance) C4'-P energy: -35.989 bonds (distance) P-C4' energy: -35.994 flat angles C4'-P-C4' energy: -39.733 flat angles P-C4'-P energy: -29.102 tors. eta vs tors. theta energy: -61.727 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: 10 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -646.837268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.837268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.060683 (E_RNA) where: Base-Base interactions energy: -465.263 where: short stacking energy: -197.227 Base-Backbone interact. energy: -0.247 local terms energy: -181.550330 where: bonds (distance) C4'-P energy: -33.651 bonds (distance) P-C4' energy: -31.451 flat angles C4'-P-C4' energy: -35.525 flat angles P-C4'-P energy: -23.441 tors. eta vs tors. theta energy: -57.482 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: 53 Temperature: 1.200000 Total energy: -606.912195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.912195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.033088 (E_RNA) where: Base-Base interactions energy: -433.170 where: short stacking energy: -172.833 Base-Backbone interact. energy: 4.360 local terms energy: -178.223540 where: bonds (distance) C4'-P energy: -28.401 bonds (distance) P-C4' energy: -33.924 flat angles C4'-P-C4' energy: -38.668 flat angles P-C4'-P energy: -23.983 tors. eta vs tors. theta energy: -53.247 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: 2 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -608.364196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.364196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.421068 (E_RNA) where: Base-Base interactions energy: -437.896 where: short stacking energy: -177.323 Base-Backbone interact. energy: -0.623 local terms energy: -170.902009 where: bonds (distance) C4'-P energy: -25.702 bonds (distance) P-C4' energy: -35.917 flat angles C4'-P-C4' energy: -33.385 flat angles P-C4'-P energy: -28.120 tors. eta vs tors. theta energy: -47.778 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: 9, replica: 7 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -545.145425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.145425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.739633 (E_RNA) where: Base-Base interactions energy: -384.440 where: short stacking energy: -152.922 Base-Backbone interact. energy: -0.090 local terms energy: -161.209508 where: bonds (distance) C4'-P energy: -24.158 bonds (distance) P-C4' energy: -27.511 flat angles C4'-P-C4' energy: -44.573 flat angles P-C4'-P energy: -22.836 tors. eta vs tors. theta energy: -42.132 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: 10, replica: 6 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -521.287942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.287942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.325265 (E_RNA) where: Base-Base interactions energy: -366.406 where: short stacking energy: -158.476 Base-Backbone interact. energy: 0.340 local terms energy: -161.259857 where: bonds (distance) C4'-P energy: -23.149 bonds (distance) P-C4' energy: -34.433 flat angles C4'-P-C4' energy: -34.620 flat angles P-C4'-P energy: -25.802 tors. eta vs tors. theta energy: -43.256 Dist. restrs. and SS energy: 6.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -707.529726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.529726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.218697 (E_RNA) where: Base-Base interactions energy: -498.819 where: short stacking energy: -203.041 Base-Backbone interact. energy: -0.470 local terms energy: -208.929414 where: bonds (distance) C4'-P energy: -35.083 bonds (distance) P-C4' energy: -36.652 flat angles C4'-P-C4' energy: -43.437 flat angles P-C4'-P energy: -32.011 tors. eta vs tors. theta energy: -61.747 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -698.123015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.123015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.571514 (E_RNA) where: Base-Base interactions energy: -482.553 where: short stacking energy: -199.008 Base-Backbone interact. energy: -0.221 local terms energy: -215.798092 where: bonds (distance) C4'-P energy: -37.667 bonds (distance) P-C4' energy: -41.761 flat angles C4'-P-C4' energy: -43.043 flat angles P-C4'-P energy: -26.633 tors. eta vs tors. theta energy: -66.695 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -689.940508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.940508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.946873 (E_RNA) where: Base-Base interactions energy: -471.244 where: short stacking energy: -206.678 Base-Backbone interact. energy: -0.610 local terms energy: -219.091942 where: bonds (distance) C4'-P energy: -44.151 bonds (distance) P-C4' energy: -36.082 flat angles C4'-P-C4' energy: -43.648 flat angles P-C4'-P energy: -28.962 tors. eta vs tors. theta energy: -66.249 Dist. restrs. and SS energy: 1.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -686.915599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.915599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.339543 (E_RNA) where: Base-Base interactions energy: -490.826 where: short stacking energy: -196.527 Base-Backbone interact. energy: -0.027 local terms energy: -196.486740 where: bonds (distance) C4'-P energy: -32.879 bonds (distance) P-C4' energy: -37.522 flat angles C4'-P-C4' energy: -40.945 flat angles P-C4'-P energy: -26.275 tors. eta vs tors. theta energy: -58.865 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: 9 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -650.729136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.729136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.247472 (E_RNA) where: Base-Base interactions energy: -450.936 where: short stacking energy: -198.371 Base-Backbone interact. energy: -0.046 local terms energy: -200.265787 where: bonds (distance) C4'-P energy: -36.176 bonds (distance) P-C4' energy: -33.823 flat angles C4'-P-C4' energy: -38.856 flat angles P-C4'-P energy: -29.865 tors. eta vs tors. theta energy: -61.545 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: 10 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -654.033316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.033316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.407882 (E_RNA) where: Base-Base interactions energy: -453.613 where: short stacking energy: -197.016 Base-Backbone interact. energy: -0.545 local terms energy: -200.250374 where: bonds (distance) C4'-P energy: -34.604 bonds (distance) P-C4' energy: -39.666 flat angles C4'-P-C4' energy: -33.782 flat angles P-C4'-P energy: -31.039 tors. eta vs tors. theta energy: -61.158 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: 4 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -611.930614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.930614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.797341 (E_RNA) where: Base-Base interactions energy: -425.588 where: short stacking energy: -175.259 Base-Backbone interact. energy: -0.274 local terms energy: -186.935199 where: bonds (distance) C4'-P energy: -34.739 bonds (distance) P-C4' energy: -36.078 flat angles C4'-P-C4' energy: -40.944 flat angles P-C4'-P energy: -24.676 tors. eta vs tors. theta energy: -50.499 Dist. restrs. and SS energy: 0.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -603.701378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.701378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.122127 (E_RNA) where: Base-Base interactions energy: -430.962 where: short stacking energy: -171.373 Base-Backbone interact. energy: -0.796 local terms energy: -172.364480 where: bonds (distance) C4'-P energy: -25.227 bonds (distance) P-C4' energy: -38.411 flat angles C4'-P-C4' energy: -29.960 flat angles P-C4'-P energy: -29.961 tors. eta vs tors. theta energy: -48.807 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: 7 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -570.546013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.546013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.469550 (E_RNA) where: Base-Base interactions energy: -399.513 where: short stacking energy: -150.476 Base-Backbone interact. energy: 2.539 local terms energy: -174.495580 where: bonds (distance) C4'-P energy: -39.597 bonds (distance) P-C4' energy: -30.021 flat angles C4'-P-C4' energy: -30.870 flat angles P-C4'-P energy: -28.540 tors. eta vs tors. theta energy: -45.467 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: 10, replica: 6 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -471.350595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.350595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.162955 (E_RNA) where: Base-Base interactions energy: -331.056 where: short stacking energy: -124.762 Base-Backbone interact. energy: 2.072 local terms energy: -143.178949 where: bonds (distance) C4'-P energy: -26.718 bonds (distance) P-C4' energy: -29.779 flat angles C4'-P-C4' energy: -31.722 flat angles P-C4'-P energy: -18.110 tors. eta vs tors. theta energy: -36.850 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: 1, replica: 1 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -703.999798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.999798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.137992 (E_RNA) where: Base-Base interactions energy: -489.106 where: short stacking energy: -198.463 Base-Backbone interact. energy: -0.046 local terms energy: -214.985923 where: bonds (distance) C4'-P energy: -33.584 bonds (distance) P-C4' energy: -41.435 flat angles C4'-P-C4' energy: -37.187 flat angles P-C4'-P energy: -33.916 tors. eta vs tors. theta energy: -68.864 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: 55 Temperature: 0.950000 Total energy: -697.428530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.428530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.582930 (E_RNA) where: Base-Base interactions energy: -481.405 where: short stacking energy: -193.115 Base-Backbone interact. energy: -0.271 local terms energy: -215.906972 where: bonds (distance) C4'-P energy: -35.259 bonds (distance) P-C4' energy: -40.673 flat angles C4'-P-C4' energy: -45.612 flat angles P-C4'-P energy: -32.576 tors. eta vs tors. theta energy: -61.786 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -682.936318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.936318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.175163 (E_RNA) where: Base-Base interactions energy: -473.298 where: short stacking energy: -196.808 Base-Backbone interact. energy: -0.452 local terms energy: -209.425620 where: bonds (distance) C4'-P energy: -33.154 bonds (distance) P-C4' energy: -33.253 flat angles C4'-P-C4' energy: -43.565 flat angles P-C4'-P energy: -31.734 tors. eta vs tors. theta energy: -67.719 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: 4, replica: 5 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -662.672491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.672491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.190360 (E_RNA) where: Base-Base interactions energy: -474.504 where: short stacking energy: -179.558 Base-Backbone interact. energy: -0.370 local terms energy: -188.316105 where: bonds (distance) C4'-P energy: -34.230 bonds (distance) P-C4' energy: -31.514 flat angles C4'-P-C4' energy: -42.428 flat angles P-C4'-P energy: -25.008 tors. eta vs tors. theta energy: -55.136 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -653.121742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.121742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.352395 (E_RNA) where: Base-Base interactions energy: -464.563 where: short stacking energy: -196.418 Base-Backbone interact. energy: -1.448 local terms energy: -187.342378 where: bonds (distance) C4'-P energy: -36.343 bonds (distance) P-C4' energy: -31.084 flat angles C4'-P-C4' energy: -36.273 flat angles P-C4'-P energy: -23.625 tors. eta vs tors. theta energy: -60.016 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: 55 Temperature: 1.150000 Total energy: -636.752037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.752037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.324635 (E_RNA) where: Base-Base interactions energy: -451.974 where: short stacking energy: -202.565 Base-Backbone interact. energy: -0.118 local terms energy: -185.232138 where: bonds (distance) C4'-P energy: -26.526 bonds (distance) P-C4' energy: -32.990 flat angles C4'-P-C4' energy: -35.979 flat angles P-C4'-P energy: -28.280 tors. eta vs tors. theta energy: -61.458 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -639.143825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.143825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.533391 (E_RNA) where: Base-Base interactions energy: -447.524 where: short stacking energy: -173.511 Base-Backbone interact. energy: 1.618 local terms energy: -193.628099 where: bonds (distance) C4'-P energy: -28.996 bonds (distance) P-C4' energy: -36.194 flat angles C4'-P-C4' energy: -42.193 flat angles P-C4'-P energy: -27.738 tors. eta vs tors. theta energy: -58.507 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: 7 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -582.768986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.768986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.419836 (E_RNA) where: Base-Base interactions energy: -422.360 where: short stacking energy: -161.575 Base-Backbone interact. energy: -0.554 local terms energy: -160.505792 where: bonds (distance) C4'-P energy: -31.183 bonds (distance) P-C4' energy: -35.311 flat angles C4'-P-C4' energy: -29.687 flat angles P-C4'-P energy: -19.910 tors. eta vs tors. theta energy: -44.415 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: 9, replica: 2 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -577.373479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.373479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.982365 (E_RNA) where: Base-Base interactions energy: -410.542 where: short stacking energy: -169.559 Base-Backbone interact. energy: -0.107 local terms energy: -167.333860 where: bonds (distance) C4'-P energy: -30.329 bonds (distance) P-C4' energy: -34.812 flat angles C4'-P-C4' energy: -37.310 flat angles P-C4'-P energy: -18.169 tors. eta vs tors. theta energy: -46.715 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -497.798648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.798648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.913818 (E_RNA) where: Base-Base interactions energy: -362.944 where: short stacking energy: -134.650 Base-Backbone interact. energy: -0.870 local terms energy: -136.100673 where: bonds (distance) C4'-P energy: -24.552 bonds (distance) P-C4' energy: -28.689 flat angles C4'-P-C4' energy: -35.612 flat angles P-C4'-P energy: -11.961 tors. eta vs tors. theta energy: -35.286 Dist. restrs. and SS energy: 2.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -713.358540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.358540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.476654 (E_RNA) where: Base-Base interactions energy: -498.896 where: short stacking energy: -200.961 Base-Backbone interact. energy: -0.160 local terms energy: -214.421129 where: bonds (distance) C4'-P energy: -37.156 bonds (distance) P-C4' energy: -32.144 flat angles C4'-P-C4' energy: -42.693 flat angles P-C4'-P energy: -33.591 tors. eta vs tors. theta energy: -68.837 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: 2, replica: 3 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -687.982891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.982891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.181136 (E_RNA) where: Base-Base interactions energy: -493.238 where: short stacking energy: -207.062 Base-Backbone interact. energy: -0.252 local terms energy: -195.691206 where: bonds (distance) C4'-P energy: -30.720 bonds (distance) P-C4' energy: -35.337 flat angles C4'-P-C4' energy: -39.721 flat angles P-C4'-P energy: -27.416 tors. eta vs tors. theta energy: -62.498 Dist. restrs. and SS energy: 1.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -682.027103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.027103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.482368 (E_RNA) where: Base-Base interactions energy: -471.576 where: short stacking energy: -198.013 Base-Backbone interact. energy: -0.331 local terms energy: -210.574664 where: bonds (distance) C4'-P energy: -33.331 bonds (distance) P-C4' energy: -41.358 flat angles C4'-P-C4' energy: -41.671 flat angles P-C4'-P energy: -30.309 tors. eta vs tors. theta energy: -63.906 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: 5 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -644.182194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.182194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.757500 (E_RNA) where: Base-Base interactions energy: -459.147 where: short stacking energy: -184.183 Base-Backbone interact. energy: -0.385 local terms energy: -185.225126 where: bonds (distance) C4'-P energy: -30.409 bonds (distance) P-C4' energy: -37.066 flat angles C4'-P-C4' energy: -37.582 flat angles P-C4'-P energy: -26.946 tors. eta vs tors. theta energy: -53.222 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: 9 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -653.696169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.696169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.139444 (E_RNA) where: Base-Base interactions energy: -451.708 where: short stacking energy: -188.583 Base-Backbone interact. energy: -0.143 local terms energy: -202.287961 where: bonds (distance) C4'-P energy: -38.431 bonds (distance) P-C4' energy: -31.211 flat angles C4'-P-C4' energy: -43.322 flat angles P-C4'-P energy: -28.292 tors. eta vs tors. theta energy: -61.032 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: 4 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -637.273676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.273676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.440367 (E_RNA) where: Base-Base interactions energy: -451.190 where: short stacking energy: -198.420 Base-Backbone interact. energy: -0.185 local terms energy: -187.064578 where: bonds (distance) C4'-P energy: -29.594 bonds (distance) P-C4' energy: -34.425 flat angles C4'-P-C4' energy: -38.199 flat angles P-C4'-P energy: -25.998 tors. eta vs tors. theta energy: -58.848 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: 7 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -561.081874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.081874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.248789 (E_RNA) where: Base-Base interactions energy: -389.562 where: short stacking energy: -153.707 Base-Backbone interact. energy: -0.124 local terms energy: -171.562160 where: bonds (distance) C4'-P energy: -30.663 bonds (distance) P-C4' energy: -41.358 flat angles C4'-P-C4' energy: -33.917 flat angles P-C4'-P energy: -24.301 tors. eta vs tors. theta energy: -41.323 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: 10 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -608.209232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.209232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.781191 (E_RNA) where: Base-Base interactions energy: -426.802 where: short stacking energy: -177.840 Base-Backbone interact. energy: -0.166 local terms energy: -181.813484 where: bonds (distance) C4'-P energy: -32.247 bonds (distance) P-C4' energy: -25.675 flat angles C4'-P-C4' energy: -34.849 flat angles P-C4'-P energy: -27.141 tors. eta vs tors. theta energy: -61.901 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: 2 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -576.733650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.733650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.279631 (E_RNA) where: Base-Base interactions energy: -404.845 where: short stacking energy: -161.563 Base-Backbone interact. energy: -0.273 local terms energy: -172.162326 where: bonds (distance) C4'-P energy: -23.498 bonds (distance) P-C4' energy: -41.838 flat angles C4'-P-C4' energy: -37.656 flat angles P-C4'-P energy: -19.469 tors. eta vs tors. theta energy: -49.702 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -493.379093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.379093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.110753 (E_RNA) where: Base-Base interactions energy: -354.876 where: short stacking energy: -140.636 Base-Backbone interact. energy: -0.686 local terms energy: -139.548995 where: bonds (distance) C4'-P energy: -26.557 bonds (distance) P-C4' energy: -30.753 flat angles C4'-P-C4' energy: -32.509 flat angles P-C4'-P energy: -15.927 tors. eta vs tors. theta energy: -33.803 Dist. restrs. and SS energy: 1.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -712.531923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.531923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.690898 (E_RNA) where: Base-Base interactions energy: -502.069 where: short stacking energy: -212.538 Base-Backbone interact. energy: -0.043 local terms energy: -210.579123 where: bonds (distance) C4'-P energy: -28.208 bonds (distance) P-C4' energy: -42.400 flat angles C4'-P-C4' energy: -41.163 flat angles P-C4'-P energy: -34.377 tors. eta vs tors. theta energy: -64.432 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: 3 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -696.177929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.177929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.756141 (E_RNA) where: Base-Base interactions energy: -493.527 where: short stacking energy: -203.649 Base-Backbone interact. energy: -0.556 local terms energy: -202.673203 where: bonds (distance) C4'-P energy: -32.298 bonds (distance) P-C4' energy: -36.015 flat angles C4'-P-C4' energy: -44.627 flat angles P-C4'-P energy: -25.854 tors. eta vs tors. theta energy: -63.880 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -686.620726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.620726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.097908 (E_RNA) where: Base-Base interactions energy: -488.226 where: short stacking energy: -187.520 Base-Backbone interact. energy: 3.956 local terms energy: -202.828260 where: bonds (distance) C4'-P energy: -31.622 bonds (distance) P-C4' energy: -41.721 flat angles C4'-P-C4' energy: -41.666 flat angles P-C4'-P energy: -25.160 tors. eta vs tors. theta energy: -62.659 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: 9 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -678.763582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.763582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.149205 (E_RNA) where: Base-Base interactions energy: -473.803 where: short stacking energy: -200.490 Base-Backbone interact. energy: -0.505 local terms energy: -204.841061 where: bonds (distance) C4'-P energy: -35.462 bonds (distance) P-C4' energy: -32.726 flat angles C4'-P-C4' energy: -41.423 flat angles P-C4'-P energy: -30.987 tors. eta vs tors. theta energy: -64.243 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -633.357672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.357672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.876174 (E_RNA) where: Base-Base interactions energy: -451.978 where: short stacking energy: -189.837 Base-Backbone interact. energy: -0.035 local terms energy: -181.863246 where: bonds (distance) C4'-P energy: -32.346 bonds (distance) P-C4' energy: -30.485 flat angles C4'-P-C4' energy: -36.476 flat angles P-C4'-P energy: -28.088 tors. eta vs tors. theta energy: -54.469 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: 6, replica: 4 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -649.426628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.426628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.677568 (E_RNA) where: Base-Base interactions energy: -446.335 where: short stacking energy: -180.596 Base-Backbone interact. energy: -0.144 local terms energy: -203.198096 where: bonds (distance) C4'-P energy: -39.522 bonds (distance) P-C4' energy: -37.715 flat angles C4'-P-C4' energy: -39.748 flat angles P-C4'-P energy: -26.294 tors. eta vs tors. theta energy: -59.918 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: 7 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -575.095910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.095910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.999043 (E_RNA) where: Base-Base interactions energy: -390.777 where: short stacking energy: -166.923 Base-Backbone interact. energy: -0.245 local terms energy: -184.976329 where: bonds (distance) C4'-P energy: -34.347 bonds (distance) P-C4' energy: -38.244 flat angles C4'-P-C4' energy: -39.602 flat angles P-C4'-P energy: -24.451 tors. eta vs tors. theta energy: -48.333 Dist. restrs. and SS energy: 0.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -588.383174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.383174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.893279 (E_RNA) where: Base-Base interactions energy: -425.145 where: short stacking energy: -171.800 Base-Backbone interact. energy: 1.171 local terms energy: -164.918770 where: bonds (distance) C4'-P energy: -23.753 bonds (distance) P-C4' energy: -33.790 flat angles C4'-P-C4' energy: -40.144 flat angles P-C4'-P energy: -27.517 tors. eta vs tors. theta energy: -39.715 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -555.723412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.723412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.184588 (E_RNA) where: Base-Base interactions energy: -412.186 where: short stacking energy: -153.732 Base-Backbone interact. energy: -0.147 local terms energy: -143.851013 where: bonds (distance) C4'-P energy: -29.857 bonds (distance) P-C4' energy: -23.201 flat angles C4'-P-C4' energy: -31.687 flat angles P-C4'-P energy: -17.280 tors. eta vs tors. theta energy: -41.825 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -480.009800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.009800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.070013 (E_RNA) where: Base-Base interactions energy: -333.434 where: short stacking energy: -132.159 Base-Backbone interact. energy: -0.406 local terms energy: -150.230154 where: bonds (distance) C4'-P energy: -34.515 bonds (distance) P-C4' energy: -34.271 flat angles C4'-P-C4' energy: -29.336 flat angles P-C4'-P energy: -17.549 tors. eta vs tors. theta energy: -34.559 Dist. restrs. and SS energy: 4.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -696.327602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.327602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.819467 (E_RNA) where: Base-Base interactions energy: -481.937 where: short stacking energy: -197.558 Base-Backbone interact. energy: -0.101 local terms energy: -214.781623 where: bonds (distance) C4'-P energy: -38.030 bonds (distance) P-C4' energy: -44.305 flat angles C4'-P-C4' energy: -36.848 flat angles P-C4'-P energy: -34.057 tors. eta vs tors. theta energy: -61.542 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -702.825917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.825917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.941048 (E_RNA) where: Base-Base interactions energy: -488.572 where: short stacking energy: -208.220 Base-Backbone interact. energy: -0.130 local terms energy: -214.238317 where: bonds (distance) C4'-P energy: -35.273 bonds (distance) P-C4' energy: -36.385 flat angles C4'-P-C4' energy: -40.177 flat angles P-C4'-P energy: -34.409 tors. eta vs tors. theta energy: -67.995 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: 9 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -681.682268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.682268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.809564 (E_RNA) where: Base-Base interactions energy: -463.631 where: short stacking energy: -197.656 Base-Backbone interact. energy: -0.367 local terms energy: -218.811037 where: bonds (distance) C4'-P energy: -41.269 bonds (distance) P-C4' energy: -38.481 flat angles C4'-P-C4' energy: -45.577 flat angles P-C4'-P energy: -30.597 tors. eta vs tors. theta energy: -62.887 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: 4, replica: 8 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -691.002338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.002338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.355903 (E_RNA) where: Base-Base interactions energy: -486.844 where: short stacking energy: -199.636 Base-Backbone interact. energy: -0.029 local terms energy: -204.482987 where: bonds (distance) C4'-P energy: -34.502 bonds (distance) P-C4' energy: -41.535 flat angles C4'-P-C4' energy: -43.155 flat angles P-C4'-P energy: -19.536 tors. eta vs tors. theta energy: -65.755 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: 5, replica: 4 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -646.542793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.542793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.733209 (E_RNA) where: Base-Base interactions energy: -457.613 where: short stacking energy: -191.648 Base-Backbone interact. energy: 1.592 local terms energy: -190.711612 where: bonds (distance) C4'-P energy: -33.758 bonds (distance) P-C4' energy: -34.745 flat angles C4'-P-C4' energy: -40.421 flat angles P-C4'-P energy: -24.189 tors. eta vs tors. theta energy: -57.599 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: 5 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -634.606456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.606456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.694800 (E_RNA) where: Base-Base interactions energy: -433.948 where: short stacking energy: -182.301 Base-Backbone interact. energy: -0.157 local terms energy: -200.589299 where: bonds (distance) C4'-P energy: -26.981 bonds (distance) P-C4' energy: -39.055 flat angles C4'-P-C4' energy: -43.693 flat angles P-C4'-P energy: -27.314 tors. eta vs tors. theta energy: -63.547 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: 7, replica: 2 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -612.976264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.976264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.809931 (E_RNA) where: Base-Base interactions energy: -430.062 where: short stacking energy: -169.557 Base-Backbone interact. energy: 0.422 local terms energy: -184.169599 where: bonds (distance) C4'-P energy: -35.739 bonds (distance) P-C4' energy: -30.238 flat angles C4'-P-C4' energy: -40.983 flat angles P-C4'-P energy: -23.742 tors. eta vs tors. theta energy: -53.467 Dist. restrs. and SS energy: 0.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -585.287938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.287938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.680531 (E_RNA) where: Base-Base interactions energy: -400.295 where: short stacking energy: -173.028 Base-Backbone interact. energy: 2.538 local terms energy: -188.923685 where: bonds (distance) C4'-P energy: -32.377 bonds (distance) P-C4' energy: -33.632 flat angles C4'-P-C4' energy: -41.563 flat angles P-C4'-P energy: -26.079 tors. eta vs tors. theta energy: -55.273 Dist. restrs. and SS energy: 1.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -515.653314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.653314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.572856 (E_RNA) where: Base-Base interactions energy: -367.432 where: short stacking energy: -142.836 Base-Backbone interact. energy: -0.284 local terms energy: -151.856925 where: bonds (distance) C4'-P energy: -23.100 bonds (distance) P-C4' energy: -29.953 flat angles C4'-P-C4' energy: -37.323 flat angles P-C4'-P energy: -25.880 tors. eta vs tors. theta energy: -35.601 Dist. restrs. and SS energy: 3.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -547.789561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.789561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.972073 (E_RNA) where: Base-Base interactions energy: -393.457 where: short stacking energy: -145.325 Base-Backbone interact. energy: -0.752 local terms energy: -153.763459 where: bonds (distance) C4'-P energy: -29.078 bonds (distance) P-C4' energy: -29.829 flat angles C4'-P-C4' energy: -28.608 flat angles P-C4'-P energy: -31.532 tors. eta vs tors. theta energy: -34.718 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: 1, replica: 3 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -712.137845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.137845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.714732 (E_RNA) where: Base-Base interactions energy: -491.254 where: short stacking energy: -204.441 Base-Backbone interact. energy: -0.808 local terms energy: -220.653251 where: bonds (distance) C4'-P energy: -37.741 bonds (distance) P-C4' energy: -40.494 flat angles C4'-P-C4' energy: -46.222 flat angles P-C4'-P energy: -30.958 tors. eta vs tors. theta energy: -65.238 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -680.348226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.348226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.852718 (E_RNA) where: Base-Base interactions energy: -479.569 where: short stacking energy: -198.284 Base-Backbone interact. energy: -0.049 local terms energy: -201.234433 where: bonds (distance) C4'-P energy: -37.932 bonds (distance) P-C4' energy: -35.581 flat angles C4'-P-C4' energy: -36.558 flat angles P-C4'-P energy: -29.434 tors. eta vs tors. theta energy: -61.730 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -669.503068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.503068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.626113 (E_RNA) where: Base-Base interactions energy: -469.175 where: short stacking energy: -186.724 Base-Backbone interact. energy: -0.009 local terms energy: -200.442681 where: bonds (distance) C4'-P energy: -34.425 bonds (distance) P-C4' energy: -34.570 flat angles C4'-P-C4' energy: -43.544 flat angles P-C4'-P energy: -29.755 tors. eta vs tors. theta energy: -58.149 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: 4 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -648.436044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.436044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.864384 (E_RNA) where: Base-Base interactions energy: -458.311 where: short stacking energy: -190.723 Base-Backbone interact. energy: -0.871 local terms energy: -189.683057 where: bonds (distance) C4'-P energy: -30.200 bonds (distance) P-C4' energy: -33.690 flat angles C4'-P-C4' energy: -40.173 flat angles P-C4'-P energy: -26.112 tors. eta vs tors. theta energy: -59.508 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -659.902820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.902820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.561220 (E_RNA) where: Base-Base interactions energy: -458.313 where: short stacking energy: -186.447 Base-Backbone interact. energy: -0.426 local terms energy: -201.822728 where: bonds (distance) C4'-P energy: -34.666 bonds (distance) P-C4' energy: -36.639 flat angles C4'-P-C4' energy: -41.506 flat angles P-C4'-P energy: -30.796 tors. eta vs tors. theta energy: -58.216 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: 6, replica: 2 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -641.606614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.606614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.153461 (E_RNA) where: Base-Base interactions energy: -460.243 where: short stacking energy: -188.049 Base-Backbone interact. energy: 2.117 local terms energy: -184.028111 where: bonds (distance) C4'-P energy: -33.295 bonds (distance) P-C4' energy: -31.784 flat angles C4'-P-C4' energy: -40.061 flat angles P-C4'-P energy: -19.945 tors. eta vs tors. theta energy: -58.943 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: 5 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -619.074961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.074961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.821768 (E_RNA) where: Base-Base interactions energy: -434.237 where: short stacking energy: -172.998 Base-Backbone interact. energy: -0.183 local terms energy: -185.401415 where: bonds (distance) C4'-P energy: -29.867 bonds (distance) P-C4' energy: -27.455 flat angles C4'-P-C4' energy: -41.123 flat angles P-C4'-P energy: -28.510 tors. eta vs tors. theta energy: -58.447 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -571.291736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.291736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.595645 (E_RNA) where: Base-Base interactions energy: -414.850 where: short stacking energy: -168.288 Base-Backbone interact. energy: -0.260 local terms energy: -157.485482 where: bonds (distance) C4'-P energy: -32.029 bonds (distance) P-C4' energy: -15.309 flat angles C4'-P-C4' energy: -37.713 flat angles P-C4'-P energy: -21.719 tors. eta vs tors. theta energy: -50.716 Dist. restrs. and SS energy: 1.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -515.553364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.553364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.199185 (E_RNA) where: Base-Base interactions energy: -362.038 where: short stacking energy: -138.957 Base-Backbone interact. energy: -0.635 local terms energy: -155.526502 where: bonds (distance) C4'-P energy: -27.270 bonds (distance) P-C4' energy: -31.929 flat angles C4'-P-C4' energy: -31.968 flat angles P-C4'-P energy: -25.451 tors. eta vs tors. theta energy: -38.908 Dist. restrs. and SS energy: 2.646 (S_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: 59 Temperature: 1.350000 Total energy: -513.301337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.301337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.552620 (E_RNA) where: Base-Base interactions energy: -359.009 where: short stacking energy: -129.849 Base-Backbone interact. energy: -0.170 local terms energy: -154.373598 where: bonds (distance) C4'-P energy: -29.737 bonds (distance) P-C4' energy: -24.805 flat angles C4'-P-C4' energy: -37.154 flat angles P-C4'-P energy: -23.748 tors. eta vs tors. theta energy: -38.930 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: 1, replica: 3 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -700.549719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.549719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.722545 (E_RNA) where: Base-Base interactions energy: -494.210 where: short stacking energy: -197.264 Base-Backbone interact. energy: -0.058 local terms energy: -206.454565 where: bonds (distance) C4'-P energy: -38.538 bonds (distance) P-C4' energy: -34.881 flat angles C4'-P-C4' energy: -42.858 flat angles P-C4'-P energy: -29.021 tors. eta vs tors. theta energy: -61.156 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: 9 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -689.825942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.825942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.247901 (E_RNA) where: Base-Base interactions energy: -469.563 where: short stacking energy: -194.102 Base-Backbone interact. energy: -0.058 local terms energy: -220.627010 where: bonds (distance) C4'-P energy: -39.311 bonds (distance) P-C4' energy: -40.125 flat angles C4'-P-C4' energy: -43.257 flat angles P-C4'-P energy: -32.265 tors. eta vs tors. theta energy: -65.670 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: 3, replica: 1 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -675.357120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.357120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.502976 (E_RNA) where: Base-Base interactions energy: -467.920 where: short stacking energy: -200.955 Base-Backbone interact. energy: -0.048 local terms energy: -207.535086 where: bonds (distance) C4'-P energy: -31.716 bonds (distance) P-C4' energy: -38.607 flat angles C4'-P-C4' energy: -45.930 flat angles P-C4'-P energy: -27.940 tors. eta vs tors. theta energy: -63.343 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: 4 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -645.387120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.387120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.715706 (E_RNA) where: Base-Base interactions energy: -453.934 where: short stacking energy: -180.787 Base-Backbone interact. energy: -0.372 local terms energy: -191.410397 where: bonds (distance) C4'-P energy: -32.293 bonds (distance) P-C4' energy: -37.675 flat angles C4'-P-C4' energy: -41.852 flat angles P-C4'-P energy: -27.355 tors. eta vs tors. theta energy: -52.236 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: 60 Temperature: 1.100000 Total energy: -646.810616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.810616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.245375 (E_RNA) where: Base-Base interactions energy: -454.083 where: short stacking energy: -179.729 Base-Backbone interact. energy: -0.115 local terms energy: -193.046619 where: bonds (distance) C4'-P energy: -32.571 bonds (distance) P-C4' energy: -34.416 flat angles C4'-P-C4' energy: -44.043 flat angles P-C4'-P energy: -23.869 tors. eta vs tors. theta energy: -58.148 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: 60 Temperature: 1.150000 Total energy: -630.256542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.256542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.970534 (E_RNA) where: Base-Base interactions energy: -442.463 where: short stacking energy: -172.196 Base-Backbone interact. energy: -0.690 local terms energy: -187.816862 where: bonds (distance) C4'-P energy: -31.529 bonds (distance) P-C4' energy: -35.692 flat angles C4'-P-C4' energy: -38.829 flat angles P-C4'-P energy: -25.052 tors. eta vs tors. theta energy: -56.714 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: 7, replica: 7 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -592.666880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.666880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.339248 (E_RNA) where: Base-Base interactions energy: -416.338 where: short stacking energy: -170.575 Base-Backbone interact. energy: -0.229 local terms energy: -176.772765 where: bonds (distance) C4'-P energy: -30.350 bonds (distance) P-C4' energy: -33.865 flat angles C4'-P-C4' energy: -36.834 flat angles P-C4'-P energy: -23.263 tors. eta vs tors. theta energy: -52.461 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: 5 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -619.763940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.763940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.222219 (E_RNA) where: Base-Base interactions energy: -433.293 where: short stacking energy: -190.914 Base-Backbone interact. energy: -0.828 local terms energy: -186.100938 where: bonds (distance) C4'-P energy: -37.157 bonds (distance) P-C4' energy: -27.008 flat angles C4'-P-C4' energy: -45.371 flat angles P-C4'-P energy: -23.432 tors. eta vs tors. theta energy: -53.133 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: 6 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -517.127198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.127198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.861843 (E_RNA) where: Base-Base interactions energy: -368.712 where: short stacking energy: -146.254 Base-Backbone interact. energy: 1.676 local terms energy: -153.825443 where: bonds (distance) C4'-P energy: -30.992 bonds (distance) P-C4' energy: -27.444 flat angles C4'-P-C4' energy: -35.141 flat angles P-C4'-P energy: -29.326 tors. eta vs tors. theta energy: -30.922 Dist. restrs. and SS energy: 3.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -528.634383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.634383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.015003 (E_RNA) where: Base-Base interactions energy: -384.997 where: short stacking energy: -151.437 Base-Backbone interact. energy: -1.697 local terms energy: -145.321037 where: bonds (distance) C4'-P energy: -34.467 bonds (distance) P-C4' energy: -27.977 flat angles C4'-P-C4' energy: -33.523 flat angles P-C4'-P energy: -9.509 tors. eta vs tors. theta energy: -39.845 Dist. restrs. and SS energy: 3.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -710.051708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.051708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.487609 (E_RNA) where: Base-Base interactions energy: -490.421 where: short stacking energy: -205.805 Base-Backbone interact. energy: -0.001 local terms energy: -220.064989 where: bonds (distance) C4'-P energy: -41.363 bonds (distance) P-C4' energy: -39.655 flat angles C4'-P-C4' energy: -44.319 flat angles P-C4'-P energy: -27.777 tors. eta vs tors. theta energy: -66.950 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -713.842868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.842868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.090414 (E_RNA) where: Base-Base interactions energy: -489.128 where: short stacking energy: -211.273 Base-Backbone interact. energy: -0.600 local terms energy: -224.362854 where: bonds (distance) C4'-P energy: -42.722 bonds (distance) P-C4' energy: -34.008 flat angles C4'-P-C4' energy: -46.345 flat angles P-C4'-P energy: -33.102 tors. eta vs tors. theta energy: -68.186 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: 9 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -673.888282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.888282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.862964 (E_RNA) where: Base-Base interactions energy: -472.791 where: short stacking energy: -196.914 Base-Backbone interact. energy: -0.062 local terms energy: -202.010561 where: bonds (distance) C4'-P energy: -35.794 bonds (distance) P-C4' energy: -37.573 flat angles C4'-P-C4' energy: -38.748 flat angles P-C4'-P energy: -27.185 tors. eta vs tors. theta energy: -62.710 Dist. restrs. and SS energy: 0.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -671.700166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.700166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.238474 (E_RNA) where: Base-Base interactions energy: -474.165 where: short stacking energy: -189.522 Base-Backbone interact. energy: 0.114 local terms energy: -198.187780 where: bonds (distance) C4'-P energy: -32.806 bonds (distance) P-C4' energy: -38.123 flat angles C4'-P-C4' energy: -39.953 flat angles P-C4'-P energy: -30.923 tors. eta vs tors. theta energy: -56.383 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: 5, replica: 4 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -657.177899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.177899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.940382 (E_RNA) where: Base-Base interactions energy: -453.274 where: short stacking energy: -200.342 Base-Backbone interact. energy: -0.083 local terms energy: -204.583779 where: bonds (distance) C4'-P energy: -40.058 bonds (distance) P-C4' energy: -41.062 flat angles C4'-P-C4' energy: -35.981 flat angles P-C4'-P energy: -26.309 tors. eta vs tors. theta energy: -61.173 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: 6, replica: 2 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -626.756358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.756358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.431458 (E_RNA) where: Base-Base interactions energy: -438.028 where: short stacking energy: -189.360 Base-Backbone interact. energy: -0.086 local terms energy: -189.317454 where: bonds (distance) C4'-P energy: -38.039 bonds (distance) P-C4' energy: -35.654 flat angles C4'-P-C4' energy: -33.551 flat angles P-C4'-P energy: -22.261 tors. eta vs tors. theta energy: -59.812 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: 7 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -596.446955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.446955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.018853 (E_RNA) where: Base-Base interactions energy: -409.879 where: short stacking energy: -169.668 Base-Backbone interact. energy: 0.187 local terms energy: -187.327046 where: bonds (distance) C4'-P energy: -33.409 bonds (distance) P-C4' energy: -37.868 flat angles C4'-P-C4' energy: -37.934 flat angles P-C4'-P energy: -26.183 tors. eta vs tors. theta energy: -51.933 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: 5 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -623.279864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.279864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.543446 (E_RNA) where: Base-Base interactions energy: -446.078 where: short stacking energy: -189.292 Base-Backbone interact. energy: 0.370 local terms energy: -177.835166 where: bonds (distance) C4'-P energy: -29.735 bonds (distance) P-C4' energy: -28.968 flat angles C4'-P-C4' energy: -39.597 flat angles P-C4'-P energy: -23.771 tors. eta vs tors. theta energy: -55.764 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: 6 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -531.007452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.007452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.079348 (E_RNA) where: Base-Base interactions energy: -379.807 where: short stacking energy: -142.915 Base-Backbone interact. energy: 0.388 local terms energy: -153.660515 where: bonds (distance) C4'-P energy: -28.292 bonds (distance) P-C4' energy: -24.109 flat angles C4'-P-C4' energy: -37.798 flat angles P-C4'-P energy: -23.192 tors. eta vs tors. theta energy: -40.269 Dist. restrs. and SS energy: 2.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -500.208463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.208463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.648241 (E_RNA) where: Base-Base interactions energy: -357.029 where: short stacking energy: -144.466 Base-Backbone interact. energy: 0.556 local terms energy: -145.175161 where: bonds (distance) C4'-P energy: -32.173 bonds (distance) P-C4' energy: -31.086 flat angles C4'-P-C4' energy: -30.376 flat angles P-C4'-P energy: -12.994 tors. eta vs tors. theta energy: -38.546 Dist. restrs. and SS energy: 1.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -713.055653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.055653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.252300 (E_RNA) where: Base-Base interactions energy: -498.446 where: short stacking energy: -218.123 Base-Backbone interact. energy: -0.025 local terms energy: -214.781952 where: bonds (distance) C4'-P energy: -36.400 bonds (distance) P-C4' energy: -38.498 flat angles C4'-P-C4' energy: -45.925 flat angles P-C4'-P energy: -29.211 tors. eta vs tors. theta energy: -64.748 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -701.240382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.240382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.580081 (E_RNA) where: Base-Base interactions energy: -488.134 where: short stacking energy: -209.422 Base-Backbone interact. energy: -0.080 local terms energy: -213.366970 where: bonds (distance) C4'-P energy: -38.663 bonds (distance) P-C4' energy: -38.562 flat angles C4'-P-C4' energy: -42.338 flat angles P-C4'-P energy: -29.089 tors. eta vs tors. theta energy: -64.715 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -689.511582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.511582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.996686 (E_RNA) where: Base-Base interactions energy: -476.181 where: short stacking energy: -195.970 Base-Backbone interact. energy: -0.168 local terms energy: -213.647265 where: bonds (distance) C4'-P energy: -40.238 bonds (distance) P-C4' energy: -42.295 flat angles C4'-P-C4' energy: -42.762 flat angles P-C4'-P energy: -30.896 tors. eta vs tors. theta energy: -57.455 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: 4, replica: 9 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -664.899312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.899312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.924513 (E_RNA) where: Base-Base interactions energy: -470.748 where: short stacking energy: -191.425 Base-Backbone interact. energy: -0.051 local terms energy: -195.126092 where: bonds (distance) C4'-P energy: -33.452 bonds (distance) P-C4' energy: -35.150 flat angles C4'-P-C4' energy: -39.531 flat angles P-C4'-P energy: -28.494 tors. eta vs tors. theta energy: -58.500 Dist. restrs. and SS energy: 1.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -640.078196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.078196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.444864 (E_RNA) where: Base-Base interactions energy: -449.536 where: short stacking energy: -175.356 Base-Backbone interact. energy: 0.567 local terms energy: -191.475808 where: bonds (distance) C4'-P energy: -37.574 bonds (distance) P-C4' energy: -38.108 flat angles C4'-P-C4' energy: -35.859 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -52.219 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: 6, replica: 4 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -644.970843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.970843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.141912 (E_RNA) where: Base-Base interactions energy: -448.510 where: short stacking energy: -181.828 Base-Backbone interact. energy: -0.789 local terms energy: -195.843327 where: bonds (distance) C4'-P energy: -38.234 bonds (distance) P-C4' energy: -30.078 flat angles C4'-P-C4' energy: -42.785 flat angles P-C4'-P energy: -28.344 tors. eta vs tors. theta energy: -56.403 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: 7, replica: 5 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -638.054863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.054863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.670011 (E_RNA) where: Base-Base interactions energy: -452.361 where: short stacking energy: -183.292 Base-Backbone interact. energy: -0.106 local terms energy: -186.202671 where: bonds (distance) C4'-P energy: -32.287 bonds (distance) P-C4' energy: -35.242 flat angles C4'-P-C4' energy: -28.981 flat angles P-C4'-P energy: -28.215 tors. eta vs tors. theta energy: -61.477 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -585.890308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.890308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.513349 (E_RNA) where: Base-Base interactions energy: -408.048 where: short stacking energy: -156.849 Base-Backbone interact. energy: -0.325 local terms energy: -178.141213 where: bonds (distance) C4'-P energy: -35.713 bonds (distance) P-C4' energy: -30.091 flat angles C4'-P-C4' energy: -38.171 flat angles P-C4'-P energy: -23.361 tors. eta vs tors. theta energy: -50.805 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -515.088379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.088379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.041735 (E_RNA) where: Base-Base interactions energy: -374.139 where: short stacking energy: -156.040 Base-Backbone interact. energy: -0.463 local terms energy: -141.439973 where: bonds (distance) C4'-P energy: -23.265 bonds (distance) P-C4' energy: -25.394 flat angles C4'-P-C4' energy: -29.136 flat angles P-C4'-P energy: -27.361 tors. eta vs tors. theta energy: -36.283 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: 10, replica: 6 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -508.729481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.729481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.519172 (E_RNA) where: Base-Base interactions energy: -372.989 where: short stacking energy: -138.331 Base-Backbone interact. energy: 1.384 local terms energy: -138.913878 where: bonds (distance) C4'-P energy: -23.619 bonds (distance) P-C4' energy: -30.093 flat angles C4'-P-C4' energy: -33.359 flat angles P-C4'-P energy: -19.832 tors. eta vs tors. theta energy: -32.011 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: 1, replica: 1 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -699.802882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.802882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.104583 (E_RNA) where: Base-Base interactions energy: -487.128 where: short stacking energy: -205.582 Base-Backbone interact. energy: -0.031 local terms energy: -212.945558 where: bonds (distance) C4'-P energy: -36.254 bonds (distance) P-C4' energy: -40.611 flat angles C4'-P-C4' energy: -44.460 flat angles P-C4'-P energy: -30.152 tors. eta vs tors. theta energy: -61.469 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: 63 Temperature: 0.950000 Total energy: -686.594126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.594126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.948846 (E_RNA) where: Base-Base interactions energy: -480.015 where: short stacking energy: -205.999 Base-Backbone interact. energy: -0.273 local terms energy: -206.660573 where: bonds (distance) C4'-P energy: -34.773 bonds (distance) P-C4' energy: -34.992 flat angles C4'-P-C4' energy: -41.111 flat angles P-C4'-P energy: -30.556 tors. eta vs tors. theta energy: -65.228 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: 3, replica: 3 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -675.817000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.817000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.377667 (E_RNA) where: Base-Base interactions energy: -479.707 where: short stacking energy: -198.523 Base-Backbone interact. energy: -0.185 local terms energy: -196.485547 where: bonds (distance) C4'-P energy: -32.944 bonds (distance) P-C4' energy: -35.891 flat angles C4'-P-C4' energy: -40.342 flat angles P-C4'-P energy: -27.104 tors. eta vs tors. theta energy: -60.205 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: 9 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -670.591541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.591541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.003266 (E_RNA) where: Base-Base interactions energy: -459.691 where: short stacking energy: -187.918 Base-Backbone interact. energy: 0.290 local terms energy: -211.602105 where: bonds (distance) C4'-P energy: -35.175 bonds (distance) P-C4' energy: -31.643 flat angles C4'-P-C4' energy: -45.939 flat angles P-C4'-P energy: -38.437 tors. eta vs tors. theta energy: -60.408 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: 2 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -660.760336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.760336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.543021 (E_RNA) where: Base-Base interactions energy: -465.146 where: short stacking energy: -199.552 Base-Backbone interact. energy: -0.281 local terms energy: -196.115673 where: bonds (distance) C4'-P energy: -40.605 bonds (distance) P-C4' energy: -29.176 flat angles C4'-P-C4' energy: -40.683 flat angles P-C4'-P energy: -23.577 tors. eta vs tors. theta energy: -62.075 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: 5 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -643.054650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.054650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.157615 (E_RNA) where: Base-Base interactions energy: -457.112 where: short stacking energy: -192.361 Base-Backbone interact. energy: 0.078 local terms energy: -186.123705 where: bonds (distance) C4'-P energy: -36.133 bonds (distance) P-C4' energy: -31.135 flat angles C4'-P-C4' energy: -33.695 flat angles P-C4'-P energy: -27.832 tors. eta vs tors. theta energy: -57.330 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: 4 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -631.534356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.534356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.040675 (E_RNA) where: Base-Base interactions energy: -441.329 where: short stacking energy: -185.361 Base-Backbone interact. energy: -0.171 local terms energy: -190.540648 where: bonds (distance) C4'-P energy: -33.052 bonds (distance) P-C4' energy: -34.040 flat angles C4'-P-C4' energy: -33.019 flat angles P-C4'-P energy: -28.978 tors. eta vs tors. theta energy: -61.451 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: 7 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -602.609721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.609721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.998882 (E_RNA) where: Base-Base interactions energy: -426.239 where: short stacking energy: -167.291 Base-Backbone interact. energy: -0.635 local terms energy: -176.125332 where: bonds (distance) C4'-P energy: -35.857 bonds (distance) P-C4' energy: -39.641 flat angles C4'-P-C4' energy: -33.189 flat angles P-C4'-P energy: -22.186 tors. eta vs tors. theta energy: -45.253 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: 9, replica: 10 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -545.622394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.622394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.938344 (E_RNA) where: Base-Base interactions energy: -393.457 where: short stacking energy: -140.715 Base-Backbone interact. energy: 0.665 local terms energy: -153.145980 where: bonds (distance) C4'-P energy: -26.679 bonds (distance) P-C4' energy: -25.957 flat angles C4'-P-C4' energy: -36.444 flat angles P-C4'-P energy: -22.997 tors. eta vs tors. theta energy: -41.069 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -467.719250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.719250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.347407 (E_RNA) where: Base-Base interactions energy: -330.013 where: short stacking energy: -118.791 Base-Backbone interact. energy: 0.505 local terms energy: -140.840052 where: bonds (distance) C4'-P energy: -23.857 bonds (distance) P-C4' energy: -37.381 flat angles C4'-P-C4' energy: -28.112 flat angles P-C4'-P energy: -21.328 tors. eta vs tors. theta energy: -30.162 Dist. restrs. and SS energy: 2.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -711.190716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.190716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.585481 (E_RNA) where: Base-Base interactions energy: -487.590 where: short stacking energy: -205.979 Base-Backbone interact. energy: -0.019 local terms energy: -223.976896 where: bonds (distance) C4'-P energy: -37.699 bonds (distance) P-C4' energy: -42.767 flat angles C4'-P-C4' energy: -45.717 flat angles P-C4'-P energy: -33.061 tors. eta vs tors. theta energy: -64.734 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: 2, replica: 1 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -705.194374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.194374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.345623 (E_RNA) where: Base-Base interactions energy: -497.981 where: short stacking energy: -199.593 Base-Backbone interact. energy: -0.062 local terms energy: -207.302718 where: bonds (distance) C4'-P energy: -39.283 bonds (distance) P-C4' energy: -39.285 flat angles C4'-P-C4' energy: -41.581 flat angles P-C4'-P energy: -24.869 tors. eta vs tors. theta energy: -62.284 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: 9 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -691.335212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.335212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.173632 (E_RNA) where: Base-Base interactions energy: -484.027 where: short stacking energy: -189.763 Base-Backbone interact. energy: -0.244 local terms energy: -207.902533 where: bonds (distance) C4'-P energy: -36.404 bonds (distance) P-C4' energy: -34.585 flat angles C4'-P-C4' energy: -44.314 flat angles P-C4'-P energy: -34.630 tors. eta vs tors. theta energy: -57.970 Dist. restrs. and SS energy: 0.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -666.128641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.128641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.447326 (E_RNA) where: Base-Base interactions energy: -477.079 where: short stacking energy: -190.535 Base-Backbone interact. energy: -1.383 local terms energy: -187.985297 where: bonds (distance) C4'-P energy: -30.375 bonds (distance) P-C4' energy: -29.531 flat angles C4'-P-C4' energy: -42.571 flat angles P-C4'-P energy: -29.655 tors. eta vs tors. theta energy: -55.854 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: 5 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -651.334576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.334576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.709941 (E_RNA) where: Base-Base interactions energy: -466.438 where: short stacking energy: -185.904 Base-Backbone interact. energy: 0.148 local terms energy: -185.420334 where: bonds (distance) C4'-P energy: -35.390 bonds (distance) P-C4' energy: -34.777 flat angles C4'-P-C4' energy: -37.929 flat angles P-C4'-P energy: -20.392 tors. eta vs tors. theta energy: -56.932 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: 2 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -640.109115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.109115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.429091 (E_RNA) where: Base-Base interactions energy: -455.185 where: short stacking energy: -184.434 Base-Backbone interact. energy: -0.240 local terms energy: -185.004390 where: bonds (distance) C4'-P energy: -27.729 bonds (distance) P-C4' energy: -34.055 flat angles C4'-P-C4' energy: -40.383 flat angles P-C4'-P energy: -24.372 tors. eta vs tors. theta energy: -58.466 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: 64 Temperature: 1.200000 Total energy: -631.491770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.491770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.799529 (E_RNA) where: Base-Base interactions energy: -436.839 where: short stacking energy: -184.688 Base-Backbone interact. energy: -0.002 local terms energy: -194.957975 where: bonds (distance) C4'-P energy: -30.804 bonds (distance) P-C4' energy: -34.878 flat angles C4'-P-C4' energy: -40.879 flat angles P-C4'-P energy: -30.203 tors. eta vs tors. theta energy: -58.195 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: 64 Temperature: 1.250000 Total energy: -604.323913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.323913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.162528 (E_RNA) where: Base-Base interactions energy: -409.943 where: short stacking energy: -164.949 Base-Backbone interact. energy: -0.162 local terms energy: -195.056832 where: bonds (distance) C4'-P energy: -32.623 bonds (distance) P-C4' energy: -35.530 flat angles C4'-P-C4' energy: -41.955 flat angles P-C4'-P energy: -28.094 tors. eta vs tors. theta energy: -56.854 Dist. restrs. and SS energy: 0.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -557.282341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.282341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.749578 (E_RNA) where: Base-Base interactions energy: -393.597 where: short stacking energy: -156.352 Base-Backbone interact. energy: -0.283 local terms energy: -163.870215 where: bonds (distance) C4'-P energy: -32.875 bonds (distance) P-C4' energy: -27.332 flat angles C4'-P-C4' energy: -34.416 flat angles P-C4'-P energy: -22.337 tors. eta vs tors. theta energy: -46.911 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -480.359456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.359456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.172524 (E_RNA) where: Base-Base interactions energy: -353.517 where: short stacking energy: -137.442 Base-Backbone interact. energy: -0.402 local terms energy: -129.253949 where: bonds (distance) C4'-P energy: -31.562 bonds (distance) P-C4' energy: -25.781 flat angles C4'-P-C4' energy: -28.401 flat angles P-C4'-P energy: -13.921 tors. eta vs tors. theta energy: -29.589 Dist. restrs. and SS energy: 2.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -714.699342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.699342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.077401 (E_RNA) where: Base-Base interactions energy: -505.192 where: short stacking energy: -207.522 Base-Backbone interact. energy: -0.055 local terms energy: -209.829586 where: bonds (distance) C4'-P energy: -35.254 bonds (distance) P-C4' energy: -40.663 flat angles C4'-P-C4' energy: -40.573 flat angles P-C4'-P energy: -29.296 tors. eta vs tors. theta energy: -64.044 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: 65 Temperature: 0.950000 Total energy: -701.376222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.376222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.991910 (E_RNA) where: Base-Base interactions energy: -495.648 where: short stacking energy: -190.165 Base-Backbone interact. energy: -0.258 local terms energy: -206.086720 where: bonds (distance) C4'-P energy: -34.211 bonds (distance) P-C4' energy: -37.356 flat angles C4'-P-C4' energy: -43.151 flat angles P-C4'-P energy: -30.693 tors. eta vs tors. theta energy: -60.676 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -697.713515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.713515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.893229 (E_RNA) where: Base-Base interactions energy: -493.018 where: short stacking energy: -206.396 Base-Backbone interact. energy: -0.419 local terms energy: -204.456237 where: bonds (distance) C4'-P energy: -37.588 bonds (distance) P-C4' energy: -35.259 flat angles C4'-P-C4' energy: -43.864 flat angles P-C4'-P energy: -27.409 tors. eta vs tors. theta energy: -60.336 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: 4, replica: 5 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -672.388547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.388547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.966279 (E_RNA) where: Base-Base interactions energy: -473.379 where: short stacking energy: -198.780 Base-Backbone interact. energy: 1.684 local terms energy: -201.271469 where: bonds (distance) C4'-P energy: -34.769 bonds (distance) P-C4' energy: -36.961 flat angles C4'-P-C4' energy: -39.534 flat angles P-C4'-P energy: -30.662 tors. eta vs tors. theta energy: -59.345 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -654.714321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.714321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.249567 (E_RNA) where: Base-Base interactions energy: -464.652 where: short stacking energy: -198.995 Base-Backbone interact. energy: -0.498 local terms energy: -190.099863 where: bonds (distance) C4'-P energy: -42.017 bonds (distance) P-C4' energy: -21.844 flat angles C4'-P-C4' energy: -41.309 flat angles P-C4'-P energy: -27.007 tors. eta vs tors. theta energy: -57.922 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -635.942756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.942756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.183213 (E_RNA) where: Base-Base interactions energy: -451.285 where: short stacking energy: -193.822 Base-Backbone interact. energy: -0.174 local terms energy: -185.724096 where: bonds (distance) C4'-P energy: -28.256 bonds (distance) P-C4' energy: -35.660 flat angles C4'-P-C4' energy: -38.121 flat angles P-C4'-P energy: -25.315 tors. eta vs tors. theta energy: -58.372 Dist. restrs. and SS energy: 1.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -624.422318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.422318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.968423 (E_RNA) where: Base-Base interactions energy: -439.233 where: short stacking energy: -178.542 Base-Backbone interact. energy: 0.969 local terms energy: -186.704771 where: bonds (distance) C4'-P energy: -33.408 bonds (distance) P-C4' energy: -31.465 flat angles C4'-P-C4' energy: -38.717 flat angles P-C4'-P energy: -28.652 tors. eta vs tors. theta energy: -54.463 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -607.706259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.706259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.280710 (E_RNA) where: Base-Base interactions energy: -434.775 where: short stacking energy: -180.912 Base-Backbone interact. energy: -0.223 local terms energy: -173.282885 where: bonds (distance) C4'-P energy: -25.840 bonds (distance) P-C4' energy: -29.974 flat angles C4'-P-C4' energy: -41.141 flat angles P-C4'-P energy: -24.737 tors. eta vs tors. theta energy: -51.592 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: 10 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -557.511257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.511257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.328547 (E_RNA) where: Base-Base interactions energy: -390.564 where: short stacking energy: -155.393 Base-Backbone interact. energy: -0.805 local terms energy: -166.959775 where: bonds (distance) C4'-P energy: -22.109 bonds (distance) P-C4' energy: -36.905 flat angles C4'-P-C4' energy: -34.650 flat angles P-C4'-P energy: -25.334 tors. eta vs tors. theta energy: -47.962 Dist. restrs. and SS energy: 0.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -504.720802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.720802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.985390 (E_RNA) where: Base-Base interactions energy: -371.627 where: short stacking energy: -143.439 Base-Backbone interact. energy: -1.463 local terms energy: -135.895749 where: bonds (distance) C4'-P energy: -19.203 bonds (distance) P-C4' energy: -25.414 flat angles C4'-P-C4' energy: -30.226 flat angles P-C4'-P energy: -18.905 tors. eta vs tors. theta energy: -42.147 Dist. restrs. and SS energy: 4.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -723.139975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.139975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.219125 (E_RNA) where: Base-Base interactions energy: -503.316 where: short stacking energy: -199.179 Base-Backbone interact. energy: -1.664 local terms energy: -218.238867 where: bonds (distance) C4'-P energy: -38.408 bonds (distance) P-C4' energy: -33.890 flat angles C4'-P-C4' energy: -48.131 flat angles P-C4'-P energy: -31.867 tors. eta vs tors. theta energy: -65.943 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: 66 Temperature: 0.950000 Total energy: -698.640649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.640649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.294649 (E_RNA) where: Base-Base interactions energy: -495.945 where: short stacking energy: -211.083 Base-Backbone interact. energy: -0.027 local terms energy: -203.322653 where: bonds (distance) C4'-P energy: -39.799 bonds (distance) P-C4' energy: -29.507 flat angles C4'-P-C4' energy: -43.652 flat angles P-C4'-P energy: -25.268 tors. eta vs tors. theta energy: -65.097 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -673.803958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.803958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.132013 (E_RNA) where: Base-Base interactions energy: -473.572 where: short stacking energy: -190.231 Base-Backbone interact. energy: -0.154 local terms energy: -200.406278 where: bonds (distance) C4'-P energy: -33.001 bonds (distance) P-C4' energy: -35.787 flat angles C4'-P-C4' energy: -45.484 flat angles P-C4'-P energy: -27.691 tors. eta vs tors. theta energy: -58.444 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -668.027223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.027223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.346870 (E_RNA) where: Base-Base interactions energy: -470.875 where: short stacking energy: -182.942 Base-Backbone interact. energy: -1.150 local terms energy: -196.321336 where: bonds (distance) C4'-P energy: -40.018 bonds (distance) P-C4' energy: -33.798 flat angles C4'-P-C4' energy: -40.048 flat angles P-C4'-P energy: -23.875 tors. eta vs tors. theta energy: -58.583 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: 4 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -658.752680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.752680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.247436 (E_RNA) where: Base-Base interactions energy: -467.520 where: short stacking energy: -190.860 Base-Backbone interact. energy: -0.049 local terms energy: -192.679091 where: bonds (distance) C4'-P energy: -31.871 bonds (distance) P-C4' energy: -34.118 flat angles C4'-P-C4' energy: -38.585 flat angles P-C4'-P energy: -29.183 tors. eta vs tors. theta energy: -58.923 Dist. restrs. and SS energy: 1.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -630.653586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.653586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.582210 (E_RNA) where: Base-Base interactions energy: -455.376 where: short stacking energy: -191.464 Base-Backbone interact. energy: 0.796 local terms energy: -177.001747 where: bonds (distance) C4'-P energy: -27.553 bonds (distance) P-C4' energy: -32.888 flat angles C4'-P-C4' energy: -30.338 flat angles P-C4'-P energy: -27.367 tors. eta vs tors. theta energy: -58.856 Dist. restrs. and SS energy: 0.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -619.001178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.001178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.324288 (E_RNA) where: Base-Base interactions energy: -437.396 where: short stacking energy: -187.544 Base-Backbone interact. energy: -1.671 local terms energy: -180.257066 where: bonds (distance) C4'-P energy: -28.446 bonds (distance) P-C4' energy: -27.955 flat angles C4'-P-C4' energy: -43.709 flat angles P-C4'-P energy: -23.090 tors. eta vs tors. theta energy: -57.058 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: 2 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -619.921331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.921331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.204329 (E_RNA) where: Base-Base interactions energy: -441.599 where: short stacking energy: -169.097 Base-Backbone interact. energy: -0.141 local terms energy: -178.464417 where: bonds (distance) C4'-P energy: -34.195 bonds (distance) P-C4' energy: -28.389 flat angles C4'-P-C4' energy: -34.110 flat angles P-C4'-P energy: -27.574 tors. eta vs tors. theta energy: -54.195 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -494.758921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.758921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.129924 (E_RNA) where: Base-Base interactions energy: -341.129 where: short stacking energy: -142.050 Base-Backbone interact. energy: 1.682 local terms energy: -164.683166 where: bonds (distance) C4'-P energy: -29.174 bonds (distance) P-C4' energy: -33.073 flat angles C4'-P-C4' energy: -37.520 flat angles P-C4'-P energy: -24.468 tors. eta vs tors. theta energy: -40.449 Dist. restrs. and SS energy: 9.371 (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: 10 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -558.492552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.492552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.949295 (E_RNA) where: Base-Base interactions energy: -411.006 where: short stacking energy: -156.728 Base-Backbone interact. energy: 0.858 local terms energy: -148.801457 where: bonds (distance) C4'-P energy: -22.356 bonds (distance) P-C4' energy: -35.163 flat angles C4'-P-C4' energy: -34.794 flat angles P-C4'-P energy: -18.659 tors. eta vs tors. theta energy: -37.829 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -715.916412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.916412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.409322 (E_RNA) where: Base-Base interactions energy: -495.901 where: short stacking energy: -204.248 Base-Backbone interact. energy: -0.004 local terms energy: -220.503816 where: bonds (distance) C4'-P energy: -40.626 bonds (distance) P-C4' energy: -37.694 flat angles C4'-P-C4' energy: -42.150 flat angles P-C4'-P energy: -33.861 tors. eta vs tors. theta energy: -66.173 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: 8 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -690.401302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.401302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.631370 (E_RNA) where: Base-Base interactions energy: -491.030 where: short stacking energy: -200.081 Base-Backbone interact. energy: -0.628 local terms energy: -198.973423 where: bonds (distance) C4'-P energy: -34.234 bonds (distance) P-C4' energy: -30.231 flat angles C4'-P-C4' energy: -44.316 flat angles P-C4'-P energy: -24.903 tors. eta vs tors. theta energy: -65.289 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: 5 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -691.421185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.421185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.863045 (E_RNA) where: Base-Base interactions energy: -467.285 where: short stacking energy: -204.478 Base-Backbone interact. energy: -0.008 local terms energy: -224.570535 where: bonds (distance) C4'-P energy: -36.823 bonds (distance) P-C4' energy: -40.747 flat angles C4'-P-C4' energy: -46.833 flat angles P-C4'-P energy: -30.514 tors. eta vs tors. theta energy: -69.655 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: 4 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -669.854997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.854997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.891675 (E_RNA) where: Base-Base interactions energy: -470.036 where: short stacking energy: -202.511 Base-Backbone interact. energy: -0.102 local terms energy: -201.754311 where: bonds (distance) C4'-P energy: -34.984 bonds (distance) P-C4' energy: -32.971 flat angles C4'-P-C4' energy: -40.622 flat angles P-C4'-P energy: -32.813 tors. eta vs tors. theta energy: -60.364 Dist. restrs. and SS energy: 2.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -658.412662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.412662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.924099 (E_RNA) where: Base-Base interactions energy: -475.335 where: short stacking energy: -190.982 Base-Backbone interact. energy: -0.368 local terms energy: -183.221548 where: bonds (distance) C4'-P energy: -32.736 bonds (distance) P-C4' energy: -32.829 flat angles C4'-P-C4' energy: -35.985 flat angles P-C4'-P energy: -27.923 tors. eta vs tors. theta energy: -53.749 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: 7 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -620.666195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.666195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.048596 (E_RNA) where: Base-Base interactions energy: -431.584 where: short stacking energy: -169.553 Base-Backbone interact. energy: 1.221 local terms energy: -190.685456 where: bonds (distance) C4'-P energy: -37.741 bonds (distance) P-C4' energy: -32.110 flat angles C4'-P-C4' energy: -37.361 flat angles P-C4'-P energy: -28.237 tors. eta vs tors. theta energy: -55.237 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -629.938761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.938761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.749411 (E_RNA) where: Base-Base interactions energy: -439.365 where: short stacking energy: -177.468 Base-Backbone interact. energy: -0.212 local terms energy: -191.171943 where: bonds (distance) C4'-P energy: -32.028 bonds (distance) P-C4' energy: -35.960 flat angles C4'-P-C4' energy: -35.303 flat angles P-C4'-P energy: -30.205 tors. eta vs tors. theta energy: -57.676 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: 8, replica: 2 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -629.736797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.736797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.898940 (E_RNA) where: Base-Base interactions energy: -437.144 where: short stacking energy: -187.889 Base-Backbone interact. energy: 0.949 local terms energy: -193.704093 where: bonds (distance) C4'-P energy: -32.762 bonds (distance) P-C4' energy: -31.997 flat angles C4'-P-C4' energy: -40.902 flat angles P-C4'-P energy: -25.372 tors. eta vs tors. theta energy: -62.671 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: 6 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -485.303630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.303630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.219425 (E_RNA) where: Base-Base interactions energy: -346.233 where: short stacking energy: -127.628 Base-Backbone interact. energy: -0.151 local terms energy: -146.835913 where: bonds (distance) C4'-P energy: -28.634 bonds (distance) P-C4' energy: -30.116 flat angles C4'-P-C4' energy: -40.997 flat angles P-C4'-P energy: -10.598 tors. eta vs tors. theta energy: -36.491 Dist. restrs. and SS energy: 7.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -541.861359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.861359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.061946 (E_RNA) where: Base-Base interactions energy: -391.677 where: short stacking energy: -143.689 Base-Backbone interact. energy: -0.281 local terms energy: -151.104692 where: bonds (distance) C4'-P energy: -28.901 bonds (distance) P-C4' energy: -28.730 flat angles C4'-P-C4' energy: -28.533 flat angles P-C4'-P energy: -21.886 tors. eta vs tors. theta energy: -43.055 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: 1, replica: 1 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -713.142110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.142110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.303648 (E_RNA) where: Base-Base interactions energy: -485.660 where: short stacking energy: -208.721 Base-Backbone interact. energy: -0.176 local terms energy: -227.467510 where: bonds (distance) C4'-P energy: -38.029 bonds (distance) P-C4' energy: -35.047 flat angles C4'-P-C4' energy: -47.282 flat angles P-C4'-P energy: -37.526 tors. eta vs tors. theta energy: -69.584 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: 8 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -706.533464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.533464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.791125 (E_RNA) where: Base-Base interactions energy: -484.520 where: short stacking energy: -211.328 Base-Backbone interact. energy: -0.965 local terms energy: -221.306013 where: bonds (distance) C4'-P energy: -36.624 bonds (distance) P-C4' energy: -41.566 flat angles C4'-P-C4' energy: -46.716 flat angles P-C4'-P energy: -31.035 tors. eta vs tors. theta energy: -65.366 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: 5 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -691.424329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.424329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.600116 (E_RNA) where: Base-Base interactions energy: -478.444 where: short stacking energy: -206.179 Base-Backbone interact. energy: -0.002 local terms energy: -213.154746 where: bonds (distance) C4'-P energy: -29.832 bonds (distance) P-C4' energy: -39.514 flat angles C4'-P-C4' energy: -44.576 flat angles P-C4'-P energy: -33.293 tors. eta vs tors. theta energy: -65.939 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: 4 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -667.894504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.894504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.498587 (E_RNA) where: Base-Base interactions energy: -468.642 where: short stacking energy: -191.512 Base-Backbone interact. energy: -0.583 local terms energy: -199.273322 where: bonds (distance) C4'-P energy: -36.098 bonds (distance) P-C4' energy: -34.492 flat angles C4'-P-C4' energy: -41.031 flat angles P-C4'-P energy: -24.815 tors. eta vs tors. theta energy: -62.837 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: 9 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -657.747492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.747492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.423146 (E_RNA) where: Base-Base interactions energy: -456.800 where: short stacking energy: -190.640 Base-Backbone interact. energy: -0.375 local terms energy: -201.248880 where: bonds (distance) C4'-P energy: -36.635 bonds (distance) P-C4' energy: -39.451 flat angles C4'-P-C4' energy: -42.173 flat angles P-C4'-P energy: -28.107 tors. eta vs tors. theta energy: -54.883 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -635.455925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.455925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.037695 (E_RNA) where: Base-Base interactions energy: -462.610 where: short stacking energy: -187.366 Base-Backbone interact. energy: -0.179 local terms energy: -174.249319 where: bonds (distance) C4'-P energy: -22.569 bonds (distance) P-C4' energy: -32.593 flat angles C4'-P-C4' energy: -31.093 flat angles P-C4'-P energy: -26.807 tors. eta vs tors. theta energy: -61.187 Dist. restrs. and SS energy: 1.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -647.030827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.030827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.109399 (E_RNA) where: Base-Base interactions energy: -453.017 where: short stacking energy: -190.625 Base-Backbone interact. energy: -0.031 local terms energy: -195.061655 where: bonds (distance) C4'-P energy: -33.085 bonds (distance) P-C4' energy: -37.595 flat angles C4'-P-C4' energy: -39.932 flat angles P-C4'-P energy: -28.112 tors. eta vs tors. theta energy: -56.338 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: 8, replica: 3 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -613.841386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.841386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.615681 (E_RNA) where: Base-Base interactions energy: -426.482 where: short stacking energy: -173.679 Base-Backbone interact. energy: -0.078 local terms energy: -188.055625 where: bonds (distance) C4'-P energy: -33.812 bonds (distance) P-C4' energy: -31.079 flat angles C4'-P-C4' energy: -39.570 flat angles P-C4'-P energy: -27.017 tors. eta vs tors. theta energy: -56.578 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -553.137511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.137511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.646448 (E_RNA) where: Base-Base interactions energy: -379.478 where: short stacking energy: -146.391 Base-Backbone interact. energy: -0.476 local terms energy: -173.691645 where: bonds (distance) C4'-P energy: -27.819 bonds (distance) P-C4' energy: -34.363 flat angles C4'-P-C4' energy: -36.639 flat angles P-C4'-P energy: -24.502 tors. eta vs tors. theta energy: -50.368 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: 10, replica: 6 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -453.805118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.805118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.295648 (E_RNA) where: Base-Base interactions energy: -323.320 where: short stacking energy: -122.016 Base-Backbone interact. energy: -0.102 local terms energy: -137.873647 where: bonds (distance) C4'-P energy: -29.238 bonds (distance) P-C4' energy: -33.310 flat angles C4'-P-C4' energy: -26.245 flat angles P-C4'-P energy: -21.366 tors. eta vs tors. theta energy: -27.715 Dist. restrs. and SS energy: 7.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -706.544858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.544858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.651979 (E_RNA) where: Base-Base interactions energy: -500.161 where: short stacking energy: -209.519 Base-Backbone interact. energy: -0.104 local terms energy: -206.387475 where: bonds (distance) C4'-P energy: -34.763 bonds (distance) P-C4' energy: -41.185 flat angles C4'-P-C4' energy: -41.744 flat angles P-C4'-P energy: -27.714 tors. eta vs tors. theta energy: -60.982 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -698.983168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.983168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.064561 (E_RNA) where: Base-Base interactions energy: -491.329 where: short stacking energy: -207.451 Base-Backbone interact. energy: -0.130 local terms energy: -207.605878 where: bonds (distance) C4'-P energy: -35.516 bonds (distance) P-C4' energy: -36.890 flat angles C4'-P-C4' energy: -42.067 flat angles P-C4'-P energy: -31.162 tors. eta vs tors. theta energy: -61.972 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: 3, replica: 8 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -700.522067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.522067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.105198 (E_RNA) where: Base-Base interactions energy: -493.311 where: short stacking energy: -209.401 Base-Backbone interact. energy: -0.037 local terms energy: -207.756531 where: bonds (distance) C4'-P energy: -34.350 bonds (distance) P-C4' energy: -38.141 flat angles C4'-P-C4' energy: -42.691 flat angles P-C4'-P energy: -29.342 tors. eta vs tors. theta energy: -63.232 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -647.161752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.161752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.834998 (E_RNA) where: Base-Base interactions energy: -455.368 where: short stacking energy: -197.170 Base-Backbone interact. energy: 1.448 local terms energy: -193.915599 where: bonds (distance) C4'-P energy: -34.372 bonds (distance) P-C4' energy: -33.673 flat angles C4'-P-C4' energy: -40.891 flat angles P-C4'-P energy: -27.992 tors. eta vs tors. theta energy: -56.988 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: 5, replica: 4 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -650.833675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.833675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.453520 (E_RNA) where: Base-Base interactions energy: -470.053 where: short stacking energy: -199.649 Base-Backbone interact. energy: -0.089 local terms energy: -181.312132 where: bonds (distance) C4'-P energy: -22.683 bonds (distance) P-C4' energy: -34.522 flat angles C4'-P-C4' energy: -37.142 flat angles P-C4'-P energy: -25.317 tors. eta vs tors. theta energy: -61.649 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -652.711459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.711459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.937277 (E_RNA) where: Base-Base interactions energy: -462.486 where: short stacking energy: -190.054 Base-Backbone interact. energy: -0.105 local terms energy: -190.346112 where: bonds (distance) C4'-P energy: -29.609 bonds (distance) P-C4' energy: -35.095 flat angles C4'-P-C4' energy: -38.570 flat angles P-C4'-P energy: -30.816 tors. eta vs tors. theta energy: -56.256 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: 69 Temperature: 1.200000 Total energy: -628.041542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.041542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.203536 (E_RNA) where: Base-Base interactions energy: -434.713 where: short stacking energy: -177.921 Base-Backbone interact. energy: -0.055 local terms energy: -194.434853 where: bonds (distance) C4'-P energy: -36.931 bonds (distance) P-C4' energy: -30.687 flat angles C4'-P-C4' energy: -39.828 flat angles P-C4'-P energy: -27.003 tors. eta vs tors. theta energy: -59.985 Dist. restrs. and SS energy: 1.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -607.465714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.465714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.678480 (E_RNA) where: Base-Base interactions energy: -437.753 where: short stacking energy: -184.259 Base-Backbone interact. energy: -0.037 local terms energy: -169.887906 where: bonds (distance) C4'-P energy: -27.313 bonds (distance) P-C4' energy: -30.918 flat angles C4'-P-C4' energy: -29.495 flat angles P-C4'-P energy: -28.571 tors. eta vs tors. theta energy: -53.590 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: 9, replica: 3 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -598.608013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.608013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.090071 (E_RNA) where: Base-Base interactions energy: -429.374 where: short stacking energy: -183.869 Base-Backbone interact. energy: -0.369 local terms energy: -169.346779 where: bonds (distance) C4'-P energy: -26.923 bonds (distance) P-C4' energy: -23.660 flat angles C4'-P-C4' energy: -40.292 flat angles P-C4'-P energy: -20.925 tors. eta vs tors. theta energy: -57.547 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: 6 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -462.875362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.875362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.953130 (E_RNA) where: Base-Base interactions energy: -330.843 where: short stacking energy: -134.564 Base-Backbone interact. energy: 0.135 local terms energy: -144.245643 where: bonds (distance) C4'-P energy: -25.332 bonds (distance) P-C4' energy: -28.835 flat angles C4'-P-C4' energy: -37.992 flat angles P-C4'-P energy: -16.110 tors. eta vs tors. theta energy: -35.976 Dist. restrs. and SS energy: 12.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -709.078718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.078718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.944423 (E_RNA) where: Base-Base interactions energy: -491.401 where: short stacking energy: -215.605 Base-Backbone interact. energy: -0.059 local terms energy: -218.484204 where: bonds (distance) C4'-P energy: -36.989 bonds (distance) P-C4' energy: -39.673 flat angles C4'-P-C4' energy: -46.419 flat angles P-C4'-P energy: -28.811 tors. eta vs tors. theta energy: -66.593 Dist. restrs. and SS energy: 0.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -692.700110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.700110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.072456 (E_RNA) where: Base-Base interactions energy: -486.609 where: short stacking energy: -205.038 Base-Backbone interact. energy: -0.163 local terms energy: -206.300341 where: bonds (distance) C4'-P energy: -34.918 bonds (distance) P-C4' energy: -34.118 flat angles C4'-P-C4' energy: -42.510 flat angles P-C4'-P energy: -27.392 tors. eta vs tors. theta energy: -67.363 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -666.620865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.620865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.064494 (E_RNA) where: Base-Base interactions energy: -465.098 where: short stacking energy: -194.213 Base-Backbone interact. energy: -0.331 local terms energy: -201.634888 where: bonds (distance) C4'-P energy: -36.695 bonds (distance) P-C4' energy: -32.528 flat angles C4'-P-C4' energy: -45.366 flat angles P-C4'-P energy: -28.462 tors. eta vs tors. theta energy: -58.584 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -657.687643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.687643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.110724 (E_RNA) where: Base-Base interactions energy: -460.243 where: short stacking energy: -193.848 Base-Backbone interact. energy: -0.024 local terms energy: -197.843559 where: bonds (distance) C4'-P energy: -31.245 bonds (distance) P-C4' energy: -34.700 flat angles C4'-P-C4' energy: -39.946 flat angles P-C4'-P energy: -27.883 tors. eta vs tors. theta energy: -64.070 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: 4 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -654.377169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.377169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.084152 (E_RNA) where: Base-Base interactions energy: -475.642 where: short stacking energy: -184.027 Base-Backbone interact. energy: -0.066 local terms energy: -179.375727 where: bonds (distance) C4'-P energy: -26.509 bonds (distance) P-C4' energy: -36.663 flat angles C4'-P-C4' energy: -37.987 flat angles P-C4'-P energy: -22.272 tors. eta vs tors. theta energy: -55.945 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -649.090828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.090828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.283392 (E_RNA) where: Base-Base interactions energy: -457.429 where: short stacking energy: -200.004 Base-Backbone interact. energy: -0.079 local terms energy: -191.775131 where: bonds (distance) C4'-P energy: -26.330 bonds (distance) P-C4' energy: -34.162 flat angles C4'-P-C4' energy: -37.584 flat angles P-C4'-P energy: -32.332 tors. eta vs tors. theta energy: -61.368 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: 2 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -622.427879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.427879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.604376 (E_RNA) where: Base-Base interactions energy: -430.600 where: short stacking energy: -180.881 Base-Backbone interact. energy: -0.269 local terms energy: -191.734506 where: bonds (distance) C4'-P energy: -35.311 bonds (distance) P-C4' energy: -33.275 flat angles C4'-P-C4' energy: -38.612 flat angles P-C4'-P energy: -29.505 tors. eta vs tors. theta energy: -55.031 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: 8, replica: 10 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -615.940435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.940435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.674094 (E_RNA) where: Base-Base interactions energy: -431.613 where: short stacking energy: -174.252 Base-Backbone interact. energy: -0.117 local terms energy: -184.944157 where: bonds (distance) C4'-P energy: -26.710 bonds (distance) P-C4' energy: -36.836 flat angles C4'-P-C4' energy: -41.804 flat angles P-C4'-P energy: -25.480 tors. eta vs tors. theta energy: -54.114 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -604.877332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.877332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.467108 (E_RNA) where: Base-Base interactions energy: -435.394 where: short stacking energy: -187.936 Base-Backbone interact. energy: -0.283 local terms energy: -169.789768 where: bonds (distance) C4'-P energy: -29.800 bonds (distance) P-C4' energy: -28.746 flat angles C4'-P-C4' energy: -31.770 flat angles P-C4'-P energy: -24.299 tors. eta vs tors. theta energy: -55.175 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: 10, replica: 6 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -451.247763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.247763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.163023 (E_RNA) where: Base-Base interactions energy: -332.622 where: short stacking energy: -134.587 Base-Backbone interact. energy: 0.546 local terms energy: -124.087367 where: bonds (distance) C4'-P energy: -31.448 bonds (distance) P-C4' energy: -26.378 flat angles C4'-P-C4' energy: -13.193 flat angles P-C4'-P energy: -23.032 tors. eta vs tors. theta energy: -30.037 Dist. restrs. and SS energy: 4.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -710.423845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.423845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.783227 (E_RNA) where: Base-Base interactions energy: -505.474 where: short stacking energy: -214.775 Base-Backbone interact. energy: -0.031 local terms energy: -205.278564 where: bonds (distance) C4'-P energy: -33.744 bonds (distance) P-C4' energy: -35.003 flat angles C4'-P-C4' energy: -38.679 flat angles P-C4'-P energy: -28.656 tors. eta vs tors. theta energy: -69.196 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: 2, replica: 9 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -701.079262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.079262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.171860 (E_RNA) where: Base-Base interactions energy: -486.401 where: short stacking energy: -197.628 Base-Backbone interact. energy: -0.009 local terms energy: -214.761047 where: bonds (distance) C4'-P energy: -34.055 bonds (distance) P-C4' energy: -40.092 flat angles C4'-P-C4' energy: -41.659 flat angles P-C4'-P energy: -34.376 tors. eta vs tors. theta energy: -64.579 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: 5 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -679.735896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.735896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.398319 (E_RNA) where: Base-Base interactions energy: -473.323 where: short stacking energy: -197.096 Base-Backbone interact. energy: 0.596 local terms energy: -207.671682 where: bonds (distance) C4'-P energy: -35.275 bonds (distance) P-C4' energy: -40.162 flat angles C4'-P-C4' energy: -42.425 flat angles P-C4'-P energy: -21.850 tors. eta vs tors. theta energy: -67.960 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -650.975771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.975771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.774425 (E_RNA) where: Base-Base interactions energy: -447.079 where: short stacking energy: -195.877 Base-Backbone interact. energy: 0.118 local terms energy: -204.813521 where: bonds (distance) C4'-P energy: -39.912 bonds (distance) P-C4' energy: -31.174 flat angles C4'-P-C4' energy: -40.037 flat angles P-C4'-P energy: -29.522 tors. eta vs tors. theta energy: -64.169 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: 5, replica: 4 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -652.418310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.418310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.485411 (E_RNA) where: Base-Base interactions energy: -459.745 where: short stacking energy: -186.620 Base-Backbone interact. energy: -0.412 local terms energy: -192.328530 where: bonds (distance) C4'-P energy: -34.349 bonds (distance) P-C4' energy: -34.132 flat angles C4'-P-C4' energy: -37.489 flat angles P-C4'-P energy: -26.898 tors. eta vs tors. theta energy: -59.460 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: 6, replica: 2 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -630.212692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.212692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.452582 (E_RNA) where: Base-Base interactions energy: -449.022 where: short stacking energy: -177.381 Base-Backbone interact. energy: -0.173 local terms energy: -181.257392 where: bonds (distance) C4'-P energy: -30.494 bonds (distance) P-C4' energy: -22.476 flat angles C4'-P-C4' energy: -44.642 flat angles P-C4'-P energy: -29.167 tors. eta vs tors. theta energy: -54.479 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -633.446719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.446719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.205891 (E_RNA) where: Base-Base interactions energy: -453.039 where: short stacking energy: -187.992 Base-Backbone interact. energy: -0.054 local terms energy: -181.112039 where: bonds (distance) C4'-P energy: -32.727 bonds (distance) P-C4' energy: -29.998 flat angles C4'-P-C4' energy: -38.717 flat angles P-C4'-P energy: -19.986 tors. eta vs tors. theta energy: -59.684 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -595.378161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.378161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.943307 (E_RNA) where: Base-Base interactions energy: -415.995 where: short stacking energy: -166.976 Base-Backbone interact. energy: 1.109 local terms energy: -181.056829 where: bonds (distance) C4'-P energy: -30.952 bonds (distance) P-C4' energy: -36.551 flat angles C4'-P-C4' energy: -35.995 flat angles P-C4'-P energy: -26.873 tors. eta vs tors. theta energy: -50.686 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: 9, replica: 3 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -598.661433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.661433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.141297 (E_RNA) where: Base-Base interactions energy: -440.148 where: short stacking energy: -172.239 Base-Backbone interact. energy: -0.205 local terms energy: -158.788913 where: bonds (distance) C4'-P energy: -28.223 bonds (distance) P-C4' energy: -24.495 flat angles C4'-P-C4' energy: -31.277 flat angles P-C4'-P energy: -22.583 tors. eta vs tors. theta energy: -52.212 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: 10, replica: 6 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -432.403152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.403152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.049798 (E_RNA) where: Base-Base interactions energy: -295.048 where: short stacking energy: -112.962 Base-Backbone interact. energy: -1.021 local terms energy: -142.981621 where: bonds (distance) C4'-P energy: -34.209 bonds (distance) P-C4' energy: -34.234 flat angles C4'-P-C4' energy: -35.347 flat angles P-C4'-P energy: -13.576 tors. eta vs tors. theta energy: -25.616 Dist. restrs. and SS energy: 6.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -709.380860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.380860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.862301 (E_RNA) where: Base-Base interactions energy: -487.440 where: short stacking energy: -201.265 Base-Backbone interact. energy: -1.682 local terms energy: -220.740197 where: bonds (distance) C4'-P energy: -34.686 bonds (distance) P-C4' energy: -47.720 flat angles C4'-P-C4' energy: -44.291 flat angles P-C4'-P energy: -27.872 tors. eta vs tors. theta energy: -66.171 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -695.218985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.218985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.336472 (E_RNA) where: Base-Base interactions energy: -487.069 where: short stacking energy: -202.842 Base-Backbone interact. energy: -0.005 local terms energy: -208.262439 where: bonds (distance) C4'-P energy: -37.644 bonds (distance) P-C4' energy: -35.604 flat angles C4'-P-C4' energy: -39.873 flat angles P-C4'-P energy: -32.904 tors. eta vs tors. theta energy: -62.238 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: 5 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -674.822242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.822242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.058452 (E_RNA) where: Base-Base interactions energy: -468.142 where: short stacking energy: -196.855 Base-Backbone interact. energy: -0.681 local terms energy: -206.235226 where: bonds (distance) C4'-P energy: -26.763 bonds (distance) P-C4' energy: -43.505 flat angles C4'-P-C4' energy: -39.587 flat angles P-C4'-P energy: -29.226 tors. eta vs tors. theta energy: -67.155 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -655.419594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.419594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.655918 (E_RNA) where: Base-Base interactions energy: -458.644 where: short stacking energy: -189.553 Base-Backbone interact. energy: -0.081 local terms energy: -196.930538 where: bonds (distance) C4'-P energy: -34.293 bonds (distance) P-C4' energy: -32.676 flat angles C4'-P-C4' energy: -42.285 flat angles P-C4'-P energy: -26.921 tors. eta vs tors. theta energy: -60.755 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -658.491714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.491714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.860167 (E_RNA) where: Base-Base interactions energy: -462.670 where: short stacking energy: -195.710 Base-Backbone interact. energy: -0.050 local terms energy: -196.140375 where: bonds (distance) C4'-P energy: -33.567 bonds (distance) P-C4' energy: -33.442 flat angles C4'-P-C4' energy: -41.337 flat angles P-C4'-P energy: -29.809 tors. eta vs tors. theta energy: -57.985 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: 4 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -647.912997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.912997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.482485 (E_RNA) where: Base-Base interactions energy: -452.295 where: short stacking energy: -201.821 Base-Backbone interact. energy: 2.052 local terms energy: -198.239341 where: bonds (distance) C4'-P energy: -28.328 bonds (distance) P-C4' energy: -34.060 flat angles C4'-P-C4' energy: -41.344 flat angles P-C4'-P energy: -28.445 tors. eta vs tors. theta energy: -66.062 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -609.196800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.196800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.592806 (E_RNA) where: Base-Base interactions energy: -433.604 where: short stacking energy: -175.970 Base-Backbone interact. energy: -0.008 local terms energy: -176.980262 where: bonds (distance) C4'-P energy: -28.448 bonds (distance) P-C4' energy: -35.084 flat angles C4'-P-C4' energy: -28.451 flat angles P-C4'-P energy: -28.830 tors. eta vs tors. theta energy: -56.168 Dist. restrs. and SS energy: 1.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -600.047977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.047977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.386155 (E_RNA) where: Base-Base interactions energy: -427.043 where: short stacking energy: -173.766 Base-Backbone interact. energy: -0.514 local terms energy: -172.829043 where: bonds (distance) C4'-P energy: -19.137 bonds (distance) P-C4' energy: -37.360 flat angles C4'-P-C4' energy: -35.647 flat angles P-C4'-P energy: -27.071 tors. eta vs tors. theta energy: -53.615 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: 9, replica: 3 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -590.158487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.158487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.940822 (E_RNA) where: Base-Base interactions energy: -421.198 where: short stacking energy: -156.813 Base-Backbone interact. energy: -0.161 local terms energy: -169.581430 where: bonds (distance) C4'-P energy: -19.539 bonds (distance) P-C4' energy: -37.594 flat angles C4'-P-C4' energy: -36.842 flat angles P-C4'-P energy: -23.958 tors. eta vs tors. theta energy: -51.650 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: 10, replica: 6 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -427.175968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.175968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.998829 (E_RNA) where: Base-Base interactions energy: -284.474 where: short stacking energy: -113.899 Base-Backbone interact. energy: 3.378 local terms energy: -151.902807 where: bonds (distance) C4'-P energy: -33.363 bonds (distance) P-C4' energy: -40.291 flat angles C4'-P-C4' energy: -26.555 flat angles P-C4'-P energy: -20.814 tors. eta vs tors. theta energy: -30.879 Dist. restrs. and SS energy: 5.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -697.675130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.675130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.319562 (E_RNA) where: Base-Base interactions energy: -492.571 where: short stacking energy: -199.924 Base-Backbone interact. energy: -0.003 local terms energy: -205.745197 where: bonds (distance) C4'-P energy: -32.143 bonds (distance) P-C4' energy: -39.711 flat angles C4'-P-C4' energy: -39.702 flat angles P-C4'-P energy: -28.293 tors. eta vs tors. theta energy: -65.897 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -693.048631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.048631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.396667 (E_RNA) where: Base-Base interactions energy: -478.687 where: short stacking energy: -196.363 Base-Backbone interact. energy: -0.141 local terms energy: -214.569107 where: bonds (distance) C4'-P energy: -36.904 bonds (distance) P-C4' energy: -41.444 flat angles C4'-P-C4' energy: -42.948 flat angles P-C4'-P energy: -31.649 tors. eta vs tors. theta energy: -61.625 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: 5 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -681.239990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.239990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.408385 (E_RNA) where: Base-Base interactions energy: -469.826 where: short stacking energy: -199.614 Base-Backbone interact. energy: -0.158 local terms energy: -211.424566 where: bonds (distance) C4'-P energy: -32.276 bonds (distance) P-C4' energy: -38.502 flat angles C4'-P-C4' energy: -43.917 flat angles P-C4'-P energy: -31.771 tors. eta vs tors. theta energy: -64.958 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: 8 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -662.943971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.943971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.570567 (E_RNA) where: Base-Base interactions energy: -475.296 where: short stacking energy: -193.239 Base-Backbone interact. energy: -0.148 local terms energy: -188.127111 where: bonds (distance) C4'-P energy: -31.237 bonds (distance) P-C4' energy: -37.123 flat angles C4'-P-C4' energy: -39.537 flat angles P-C4'-P energy: -22.692 tors. eta vs tors. theta energy: -57.538 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: 5, replica: 2 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -657.403064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.403064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.292704 (E_RNA) where: Base-Base interactions energy: -459.342 where: short stacking energy: -197.859 Base-Backbone interact. energy: -0.142 local terms energy: -198.808686 where: bonds (distance) C4'-P energy: -28.931 bonds (distance) P-C4' energy: -37.357 flat angles C4'-P-C4' energy: -40.617 flat angles P-C4'-P energy: -29.775 tors. eta vs tors. theta energy: -62.128 Dist. restrs. and SS energy: 0.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -658.311382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.311382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.721818 (E_RNA) where: Base-Base interactions energy: -464.093 where: short stacking energy: -199.240 Base-Backbone interact. energy: -0.008 local terms energy: -194.620060 where: bonds (distance) C4'-P energy: -29.710 bonds (distance) P-C4' energy: -32.368 flat angles C4'-P-C4' energy: -38.473 flat angles P-C4'-P energy: -24.982 tors. eta vs tors. theta energy: -69.087 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: 7 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -631.169309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.169309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.593318 (E_RNA) where: Base-Base interactions energy: -450.409 where: short stacking energy: -183.184 Base-Backbone interact. energy: 0.634 local terms energy: -181.817926 where: bonds (distance) C4'-P energy: -34.803 bonds (distance) P-C4' energy: -26.581 flat angles C4'-P-C4' energy: -41.569 flat angles P-C4'-P energy: -25.853 tors. eta vs tors. theta energy: -53.011 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: 3 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -598.735492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.735492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.246850 (E_RNA) where: Base-Base interactions energy: -424.423 where: short stacking energy: -183.621 Base-Backbone interact. energy: -0.013 local terms energy: -174.810593 where: bonds (distance) C4'-P energy: -28.483 bonds (distance) P-C4' energy: -29.711 flat angles C4'-P-C4' energy: -28.547 flat angles P-C4'-P energy: -29.355 tors. eta vs tors. theta energy: -58.713 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: 9, replica: 10 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -573.383024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.383024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.982588 (E_RNA) where: Base-Base interactions energy: -402.499 where: short stacking energy: -172.654 Base-Backbone interact. energy: 1.721 local terms energy: -173.204359 where: bonds (distance) C4'-P energy: -30.092 bonds (distance) P-C4' energy: -32.724 flat angles C4'-P-C4' energy: -36.757 flat angles P-C4'-P energy: -25.791 tors. eta vs tors. theta energy: -47.840 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: 10, replica: 6 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -447.954071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.954071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.893619 (E_RNA) where: Base-Base interactions energy: -321.316 where: short stacking energy: -114.582 Base-Backbone interact. energy: -1.418 local terms energy: -129.160107 where: bonds (distance) C4'-P energy: -34.885 bonds (distance) P-C4' energy: -24.584 flat angles C4'-P-C4' energy: -33.059 flat angles P-C4'-P energy: -10.679 tors. eta vs tors. theta energy: -25.953 Dist. restrs. and SS energy: 3.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -696.539090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.539090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.030041 (E_RNA) where: Base-Base interactions energy: -485.642 where: short stacking energy: -204.126 Base-Backbone interact. energy: -0.176 local terms energy: -211.211776 where: bonds (distance) C4'-P energy: -35.970 bonds (distance) P-C4' energy: -34.380 flat angles C4'-P-C4' energy: -42.945 flat angles P-C4'-P energy: -32.399 tors. eta vs tors. theta energy: -65.517 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: 1 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -690.286611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.286611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.564468 (E_RNA) where: Base-Base interactions energy: -484.210 where: short stacking energy: -196.500 Base-Backbone interact. energy: -0.190 local terms energy: -206.164554 where: bonds (distance) C4'-P energy: -39.954 bonds (distance) P-C4' energy: -37.352 flat angles C4'-P-C4' energy: -39.201 flat angles P-C4'-P energy: -29.488 tors. eta vs tors. theta energy: -60.169 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: 5 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -677.565318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.565318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.747775 (E_RNA) where: Base-Base interactions energy: -471.206 where: short stacking energy: -202.632 Base-Backbone interact. energy: -0.010 local terms energy: -206.531649 where: bonds (distance) C4'-P energy: -27.305 bonds (distance) P-C4' energy: -39.668 flat angles C4'-P-C4' energy: -44.824 flat angles P-C4'-P energy: -25.774 tors. eta vs tors. theta energy: -68.962 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: 74 Temperature: 1.050000 Total energy: -666.218289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.218289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.884016 (E_RNA) where: Base-Base interactions energy: -456.069 where: short stacking energy: -186.047 Base-Backbone interact. energy: -0.024 local terms energy: -210.791246 where: bonds (distance) C4'-P energy: -35.978 bonds (distance) P-C4' energy: -40.984 flat angles C4'-P-C4' energy: -43.705 flat angles P-C4'-P energy: -31.905 tors. eta vs tors. theta energy: -58.219 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -666.078250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.078250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.281141 (E_RNA) where: Base-Base interactions energy: -464.531 where: short stacking energy: -181.707 Base-Backbone interact. energy: -0.466 local terms energy: -201.284082 where: bonds (distance) C4'-P energy: -33.212 bonds (distance) P-C4' energy: -37.817 flat angles C4'-P-C4' energy: -44.975 flat angles P-C4'-P energy: -28.238 tors. eta vs tors. theta energy: -57.041 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -654.972118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.972118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.103756 (E_RNA) where: Base-Base interactions energy: -459.862 where: short stacking energy: -179.811 Base-Backbone interact. energy: 0.881 local terms energy: -196.122164 where: bonds (distance) C4'-P energy: -28.447 bonds (distance) P-C4' energy: -37.155 flat angles C4'-P-C4' energy: -42.719 flat angles P-C4'-P energy: -28.366 tors. eta vs tors. theta energy: -59.436 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: 7, replica: 7 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -602.190209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.190209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.724704 (E_RNA) where: Base-Base interactions energy: -433.295 where: short stacking energy: -177.267 Base-Backbone interact. energy: -0.157 local terms energy: -169.272888 where: bonds (distance) C4'-P energy: -22.516 bonds (distance) P-C4' energy: -32.620 flat angles C4'-P-C4' energy: -36.345 flat angles P-C4'-P energy: -29.925 tors. eta vs tors. theta energy: -47.867 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: 8, replica: 3 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -570.333982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.333982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.142804 (E_RNA) where: Base-Base interactions energy: -401.104 where: short stacking energy: -158.754 Base-Backbone interact. energy: -0.348 local terms energy: -169.690841 where: bonds (distance) C4'-P energy: -24.275 bonds (distance) P-C4' energy: -38.472 flat angles C4'-P-C4' energy: -37.292 flat angles P-C4'-P energy: -28.481 tors. eta vs tors. theta energy: -41.170 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: 10 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -579.907138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.907138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.404958 (E_RNA) where: Base-Base interactions energy: -426.748 where: short stacking energy: -174.262 Base-Backbone interact. energy: -0.020 local terms energy: -153.636614 where: bonds (distance) C4'-P energy: -27.320 bonds (distance) P-C4' energy: -26.223 flat angles C4'-P-C4' energy: -29.752 flat angles P-C4'-P energy: -20.185 tors. eta vs tors. theta energy: -50.157 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -507.192987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.192987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.048315 (E_RNA) where: Base-Base interactions energy: -361.811 where: short stacking energy: -132.685 Base-Backbone interact. energy: -0.268 local terms energy: -146.969281 where: bonds (distance) C4'-P energy: -37.029 bonds (distance) P-C4' energy: -26.616 flat angles C4'-P-C4' energy: -30.613 flat angles P-C4'-P energy: -15.025 tors. eta vs tors. theta energy: -37.686 Dist. restrs. and SS energy: 1.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -694.565689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.565689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.661840 (E_RNA) where: Base-Base interactions energy: -492.833 where: short stacking energy: -194.964 Base-Backbone interact. energy: -0.174 local terms energy: -201.654882 where: bonds (distance) C4'-P energy: -37.546 bonds (distance) P-C4' energy: -39.942 flat angles C4'-P-C4' energy: -37.450 flat angles P-C4'-P energy: -26.271 tors. eta vs tors. theta energy: -60.445 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: 2, replica: 5 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -693.024668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.024668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.632060 (E_RNA) where: Base-Base interactions energy: -493.206 where: short stacking energy: -201.340 Base-Backbone interact. energy: -0.226 local terms energy: -200.200015 where: bonds (distance) C4'-P energy: -35.538 bonds (distance) P-C4' energy: -33.599 flat angles C4'-P-C4' energy: -38.269 flat angles P-C4'-P energy: -31.956 tors. eta vs tors. theta energy: -60.838 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: 3, replica: 1 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -670.525816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.525816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.272631 (E_RNA) where: Base-Base interactions energy: -473.232 where: short stacking energy: -193.990 Base-Backbone interact. energy: 2.191 local terms energy: -200.231812 where: bonds (distance) C4'-P energy: -35.995 bonds (distance) P-C4' energy: -36.068 flat angles C4'-P-C4' energy: -46.258 flat angles P-C4'-P energy: -23.950 tors. eta vs tors. theta energy: -57.961 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -659.229966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.229966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.825480 (E_RNA) where: Base-Base interactions energy: -457.202 where: short stacking energy: -188.320 Base-Backbone interact. energy: -0.876 local terms energy: -201.747437 where: bonds (distance) C4'-P energy: -41.243 bonds (distance) P-C4' energy: -36.467 flat angles C4'-P-C4' energy: -39.334 flat angles P-C4'-P energy: -26.270 tors. eta vs tors. theta energy: -58.433 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: 5, replica: 8 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -645.142656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.142656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.378546 (E_RNA) where: Base-Base interactions energy: -443.867 where: short stacking energy: -184.695 Base-Backbone interact. energy: -0.149 local terms energy: -201.361696 where: bonds (distance) C4'-P energy: -30.054 bonds (distance) P-C4' energy: -34.782 flat angles C4'-P-C4' energy: -40.954 flat angles P-C4'-P energy: -28.881 tors. eta vs tors. theta energy: -66.690 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -654.419809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.419809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.562936 (E_RNA) where: Base-Base interactions energy: -456.056 where: short stacking energy: -187.930 Base-Backbone interact. energy: -0.279 local terms energy: -198.227382 where: bonds (distance) C4'-P energy: -32.912 bonds (distance) P-C4' energy: -40.195 flat angles C4'-P-C4' energy: -40.612 flat angles P-C4'-P energy: -22.416 tors. eta vs tors. theta energy: -62.093 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: 7, replica: 7 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -628.828275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.828275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.109482 (E_RNA) where: Base-Base interactions energy: -438.846 where: short stacking energy: -178.857 Base-Backbone interact. energy: 0.578 local terms energy: -190.842245 where: bonds (distance) C4'-P energy: -28.875 bonds (distance) P-C4' energy: -33.860 flat angles C4'-P-C4' energy: -46.537 flat angles P-C4'-P energy: -28.939 tors. eta vs tors. theta energy: -52.631 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: 8, replica: 10 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -584.636282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.636282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.020863 (E_RNA) where: Base-Base interactions energy: -419.732 where: short stacking energy: -172.940 Base-Backbone interact. energy: -0.362 local terms energy: -164.926958 where: bonds (distance) C4'-P energy: -26.448 bonds (distance) P-C4' energy: -32.781 flat angles C4'-P-C4' energy: -37.961 flat angles P-C4'-P energy: -21.764 tors. eta vs tors. theta energy: -45.973 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -554.925184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.925184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.240064 (E_RNA) where: Base-Base interactions energy: -391.618 where: short stacking energy: -157.275 Base-Backbone interact. energy: -0.026 local terms energy: -163.596824 where: bonds (distance) C4'-P energy: -33.101 bonds (distance) P-C4' energy: -31.395 flat angles C4'-P-C4' energy: -32.043 flat angles P-C4'-P energy: -20.128 tors. eta vs tors. theta energy: -46.930 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: 10, replica: 6 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -519.018856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.018856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.450652 (E_RNA) where: Base-Base interactions energy: -365.793 where: short stacking energy: -143.681 Base-Backbone interact. energy: -0.277 local terms energy: -155.381129 where: bonds (distance) C4'-P energy: -29.721 bonds (distance) P-C4' energy: -31.544 flat angles C4'-P-C4' energy: -32.062 flat angles P-C4'-P energy: -23.313 tors. eta vs tors. theta energy: -38.741 Dist. restrs. and SS energy: 2.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -708.578376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.578376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.384753 (E_RNA) where: Base-Base interactions energy: -493.453 where: short stacking energy: -208.218 Base-Backbone interact. energy: -1.000 local terms energy: -215.931513 where: bonds (distance) C4'-P energy: -40.850 bonds (distance) P-C4' energy: -36.018 flat angles C4'-P-C4' energy: -44.510 flat angles P-C4'-P energy: -29.684 tors. eta vs tors. theta energy: -64.870 Dist. restrs. and SS energy: 1.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -689.502426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.502426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.578076 (E_RNA) where: Base-Base interactions energy: -486.199 where: short stacking energy: -191.471 Base-Backbone interact. energy: -0.064 local terms energy: -203.314295 where: bonds (distance) C4'-P energy: -38.438 bonds (distance) P-C4' energy: -34.521 flat angles C4'-P-C4' energy: -41.652 flat angles P-C4'-P energy: -27.042 tors. eta vs tors. theta energy: -61.661 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: 1 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -694.464815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.464815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.801528 (E_RNA) where: Base-Base interactions energy: -485.571 where: short stacking energy: -209.641 Base-Backbone interact. energy: -0.281 local terms energy: -208.949330 where: bonds (distance) C4'-P energy: -34.588 bonds (distance) P-C4' energy: -33.730 flat angles C4'-P-C4' energy: -48.019 flat angles P-C4'-P energy: -23.293 tors. eta vs tors. theta energy: -69.319 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: 76 Temperature: 1.050000 Total energy: -679.301317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.301317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.538052 (E_RNA) where: Base-Base interactions energy: -473.068 where: short stacking energy: -187.596 Base-Backbone interact. energy: -0.026 local terms energy: -206.444370 where: bonds (distance) C4'-P energy: -36.088 bonds (distance) P-C4' energy: -42.901 flat angles C4'-P-C4' energy: -39.511 flat angles P-C4'-P energy: -27.291 tors. eta vs tors. theta energy: -60.653 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: 2 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -662.129291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.129291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.658310 (E_RNA) where: Base-Base interactions energy: -456.275 where: short stacking energy: -201.978 Base-Backbone interact. energy: -0.744 local terms energy: -205.639624 where: bonds (distance) C4'-P energy: -31.025 bonds (distance) P-C4' energy: -35.882 flat angles C4'-P-C4' energy: -43.829 flat angles P-C4'-P energy: -30.127 tors. eta vs tors. theta energy: -64.777 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -626.696320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.696320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.053692 (E_RNA) where: Base-Base interactions energy: -445.794 where: short stacking energy: -184.073 Base-Backbone interact. energy: -0.179 local terms energy: -181.080655 where: bonds (distance) C4'-P energy: -35.982 bonds (distance) P-C4' energy: -30.154 flat angles C4'-P-C4' energy: -41.531 flat angles P-C4'-P energy: -13.684 tors. eta vs tors. theta energy: -59.730 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: 7, replica: 7 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -633.222859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.222859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.454011 (E_RNA) where: Base-Base interactions energy: -445.192 where: short stacking energy: -175.993 Base-Backbone interact. energy: -0.506 local terms energy: -187.756851 where: bonds (distance) C4'-P energy: -35.266 bonds (distance) P-C4' energy: -28.780 flat angles C4'-P-C4' energy: -39.706 flat angles P-C4'-P energy: -30.361 tors. eta vs tors. theta energy: -53.644 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: 10 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -603.761526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.761526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.928285 (E_RNA) where: Base-Base interactions energy: -443.033 where: short stacking energy: -180.426 Base-Backbone interact. energy: 1.541 local terms energy: -162.436228 where: bonds (distance) C4'-P energy: -21.817 bonds (distance) P-C4' energy: -32.298 flat angles C4'-P-C4' energy: -28.009 flat angles P-C4'-P energy: -31.893 tors. eta vs tors. theta energy: -48.419 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: 3 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -567.467018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.467018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.105808 (E_RNA) where: Base-Base interactions energy: -423.255 where: short stacking energy: -151.459 Base-Backbone interact. energy: -0.132 local terms energy: -144.719484 where: bonds (distance) C4'-P energy: -20.782 bonds (distance) P-C4' energy: -21.023 flat angles C4'-P-C4' energy: -30.998 flat angles P-C4'-P energy: -23.506 tors. eta vs tors. theta energy: -48.411 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: 10, replica: 6 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -487.528247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.528247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.339193 (E_RNA) where: Base-Base interactions energy: -352.933 where: short stacking energy: -138.969 Base-Backbone interact. energy: -0.009 local terms energy: -135.397428 where: bonds (distance) C4'-P energy: -24.389 bonds (distance) P-C4' energy: -24.808 flat angles C4'-P-C4' energy: -35.388 flat angles P-C4'-P energy: -19.016 tors. eta vs tors. theta energy: -31.796 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: 5 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -705.585175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.585175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.716945 (E_RNA) where: Base-Base interactions energy: -497.224 where: short stacking energy: -203.313 Base-Backbone interact. energy: -0.069 local terms energy: -208.423488 where: bonds (distance) C4'-P energy: -32.714 bonds (distance) P-C4' energy: -37.561 flat angles C4'-P-C4' energy: -43.867 flat angles P-C4'-P energy: -26.757 tors. eta vs tors. theta energy: -67.524 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: 2, replica: 1 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -701.419207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.419207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.508066 (E_RNA) where: Base-Base interactions energy: -485.828 where: short stacking energy: -199.830 Base-Backbone interact. energy: 0.480 local terms energy: -216.160399 where: bonds (distance) C4'-P energy: -38.966 bonds (distance) P-C4' energy: -36.030 flat angles C4'-P-C4' energy: -43.235 flat angles P-C4'-P energy: -35.481 tors. eta vs tors. theta energy: -62.448 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: 9 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -683.964714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.964714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.238512 (E_RNA) where: Base-Base interactions energy: -471.996 where: short stacking energy: -202.430 Base-Backbone interact. energy: -0.060 local terms energy: -212.182765 where: bonds (distance) C4'-P energy: -39.136 bonds (distance) P-C4' energy: -37.187 flat angles C4'-P-C4' energy: -45.528 flat angles P-C4'-P energy: -26.406 tors. eta vs tors. theta energy: -63.927 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: 4 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -674.407138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.407138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.727194 (E_RNA) where: Base-Base interactions energy: -479.495 where: short stacking energy: -199.621 Base-Backbone interact. energy: -0.183 local terms energy: -195.048609 where: bonds (distance) C4'-P energy: -30.280 bonds (distance) P-C4' energy: -38.280 flat angles C4'-P-C4' energy: -41.816 flat angles P-C4'-P energy: -22.782 tors. eta vs tors. theta energy: -61.891 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: 77 Temperature: 1.100000 Total energy: -651.104918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.104918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.490303 (E_RNA) where: Base-Base interactions energy: -447.376 where: short stacking energy: -189.086 Base-Backbone interact. energy: -0.053 local terms energy: -204.062100 where: bonds (distance) C4'-P energy: -38.186 bonds (distance) P-C4' energy: -35.225 flat angles C4'-P-C4' energy: -39.537 flat angles P-C4'-P energy: -26.182 tors. eta vs tors. theta energy: -64.932 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: 6, replica: 7 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -645.938946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.938946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.156402 (E_RNA) where: Base-Base interactions energy: -460.012 where: short stacking energy: -192.538 Base-Backbone interact. energy: -0.590 local terms energy: -185.554319 where: bonds (distance) C4'-P energy: -24.131 bonds (distance) P-C4' energy: -37.857 flat angles C4'-P-C4' energy: -39.994 flat angles P-C4'-P energy: -20.659 tors. eta vs tors. theta energy: -62.913 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -615.884773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.884773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.289953 (E_RNA) where: Base-Base interactions energy: -435.770 where: short stacking energy: -176.349 Base-Backbone interact. energy: 0.092 local terms energy: -180.612233 where: bonds (distance) C4'-P energy: -28.556 bonds (distance) P-C4' energy: -34.075 flat angles C4'-P-C4' energy: -39.824 flat angles P-C4'-P energy: -27.832 tors. eta vs tors. theta energy: -50.326 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -602.462604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.462604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.738302 (E_RNA) where: Base-Base interactions energy: -416.859 where: short stacking energy: -165.342 Base-Backbone interact. energy: 0.307 local terms energy: -186.186143 where: bonds (distance) C4'-P energy: -35.500 bonds (distance) P-C4' energy: -31.774 flat angles C4'-P-C4' energy: -38.048 flat angles P-C4'-P energy: -28.324 tors. eta vs tors. theta energy: -52.540 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: 10 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -533.866091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.866091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.264945 (E_RNA) where: Base-Base interactions energy: -372.478 where: short stacking energy: -140.564 Base-Backbone interact. energy: 0.410 local terms energy: -162.196708 where: bonds (distance) C4'-P energy: -31.804 bonds (distance) P-C4' energy: -34.116 flat angles C4'-P-C4' energy: -33.134 flat angles P-C4'-P energy: -23.744 tors. eta vs tors. theta energy: -39.399 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: 6 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -463.301844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.301844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.631897 (E_RNA) where: Base-Base interactions energy: -328.701 where: short stacking energy: -113.691 Base-Backbone interact. energy: -0.291 local terms energy: -135.640801 where: bonds (distance) C4'-P energy: -25.632 bonds (distance) P-C4' energy: -37.200 flat angles C4'-P-C4' energy: -26.734 flat angles P-C4'-P energy: -22.866 tors. eta vs tors. theta energy: -23.209 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: 1, replica: 1 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -712.676845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.676845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.030808 (E_RNA) where: Base-Base interactions energy: -504.046 where: short stacking energy: -222.822 Base-Backbone interact. energy: -0.331 local terms energy: -208.653676 where: bonds (distance) C4'-P energy: -27.871 bonds (distance) P-C4' energy: -39.824 flat angles C4'-P-C4' energy: -45.922 flat angles P-C4'-P energy: -29.608 tors. eta vs tors. theta energy: -65.429 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -704.319708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.319708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.438794 (E_RNA) where: Base-Base interactions energy: -497.389 where: short stacking energy: -201.778 Base-Backbone interact. energy: -0.158 local terms energy: -206.891950 where: bonds (distance) C4'-P energy: -36.683 bonds (distance) P-C4' energy: -41.280 flat angles C4'-P-C4' energy: -41.780 flat angles P-C4'-P energy: -26.621 tors. eta vs tors. theta energy: -60.528 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -689.504078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.504078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.168580 (E_RNA) where: Base-Base interactions energy: -474.398 where: short stacking energy: -197.209 Base-Backbone interact. energy: -0.974 local terms energy: -214.797496 where: bonds (distance) C4'-P energy: -41.422 bonds (distance) P-C4' energy: -43.143 flat angles C4'-P-C4' energy: -42.378 flat angles P-C4'-P energy: -24.649 tors. eta vs tors. theta energy: -63.205 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -663.559961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.559961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.220103 (E_RNA) where: Base-Base interactions energy: -466.416 where: short stacking energy: -193.810 Base-Backbone interact. energy: -0.181 local terms energy: -197.623584 where: bonds (distance) C4'-P energy: -31.357 bonds (distance) P-C4' energy: -33.610 flat angles C4'-P-C4' energy: -43.993 flat angles P-C4'-P energy: -28.453 tors. eta vs tors. theta energy: -60.210 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -661.703360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.703360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.066424 (E_RNA) where: Base-Base interactions energy: -463.312 where: short stacking energy: -191.843 Base-Backbone interact. energy: -0.044 local terms energy: -198.711097 where: bonds (distance) C4'-P energy: -34.279 bonds (distance) P-C4' energy: -38.393 flat angles C4'-P-C4' energy: -38.052 flat angles P-C4'-P energy: -22.618 tors. eta vs tors. theta energy: -65.369 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: 2 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -635.484847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.484847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.406630 (E_RNA) where: Base-Base interactions energy: -459.447 where: short stacking energy: -197.524 Base-Backbone interact. energy: 0.109 local terms energy: -177.068836 where: bonds (distance) C4'-P energy: -20.852 bonds (distance) P-C4' energy: -28.327 flat angles C4'-P-C4' energy: -39.663 flat angles P-C4'-P energy: -27.033 tors. eta vs tors. theta energy: -61.195 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: 3 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -604.478209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.478209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.591227 (E_RNA) where: Base-Base interactions energy: -427.903 where: short stacking energy: -166.927 Base-Backbone interact. energy: -0.047 local terms energy: -177.640933 where: bonds (distance) C4'-P energy: -31.640 bonds (distance) P-C4' energy: -33.150 flat angles C4'-P-C4' energy: -39.704 flat angles P-C4'-P energy: -28.337 tors. eta vs tors. theta energy: -44.810 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: 8 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -596.411374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.411374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.629581 (E_RNA) where: Base-Base interactions energy: -425.671 where: short stacking energy: -174.478 Base-Backbone interact. energy: 0.315 local terms energy: -171.273804 where: bonds (distance) C4'-P energy: -23.406 bonds (distance) P-C4' energy: -32.590 flat angles C4'-P-C4' energy: -35.948 flat angles P-C4'-P energy: -21.676 tors. eta vs tors. theta energy: -57.654 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: 9, replica: 10 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -559.297524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.297524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.563273 (E_RNA) where: Base-Base interactions energy: -397.265 where: short stacking energy: -149.617 Base-Backbone interact. energy: -0.407 local terms energy: -161.890903 where: bonds (distance) C4'-P energy: -25.658 bonds (distance) P-C4' energy: -32.920 flat angles C4'-P-C4' energy: -35.565 flat angles P-C4'-P energy: -22.851 tors. eta vs tors. theta energy: -44.898 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: 10, replica: 6 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -489.441066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.441066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.197241 (E_RNA) where: Base-Base interactions energy: -349.568 where: short stacking energy: -135.228 Base-Backbone interact. energy: -0.355 local terms energy: -141.274590 where: bonds (distance) C4'-P energy: -24.552 bonds (distance) P-C4' energy: -32.757 flat angles C4'-P-C4' energy: -30.890 flat angles P-C4'-P energy: -23.539 tors. eta vs tors. theta energy: -29.537 Dist. restrs. and SS energy: 1.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -702.081198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.081198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.552251 (E_RNA) where: Base-Base interactions energy: -487.312 where: short stacking energy: -210.191 Base-Backbone interact. energy: -0.681 local terms energy: -214.559183 where: bonds (distance) C4'-P energy: -36.927 bonds (distance) P-C4' energy: -32.639 flat angles C4'-P-C4' energy: -43.374 flat angles P-C4'-P energy: -34.616 tors. eta vs tors. theta energy: -67.004 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -696.127062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.127062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.630719 (E_RNA) where: Base-Base interactions energy: -488.954 where: short stacking energy: -203.091 Base-Backbone interact. energy: -0.647 local terms energy: -207.028862 where: bonds (distance) C4'-P energy: -35.482 bonds (distance) P-C4' energy: -41.082 flat angles C4'-P-C4' energy: -37.596 flat angles P-C4'-P energy: -27.863 tors. eta vs tors. theta energy: -65.005 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -684.796848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.796848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.556643 (E_RNA) where: Base-Base interactions energy: -482.162 where: short stacking energy: -198.648 Base-Backbone interact. energy: -0.005 local terms energy: -203.390052 where: bonds (distance) C4'-P energy: -30.756 bonds (distance) P-C4' energy: -37.916 flat angles C4'-P-C4' energy: -41.407 flat angles P-C4'-P energy: -30.214 tors. eta vs tors. theta energy: -63.097 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: 4, replica: 7 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -678.659263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.659263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.118151 (E_RNA) where: Base-Base interactions energy: -472.258 where: short stacking energy: -206.587 Base-Backbone interact. energy: -2.555 local terms energy: -204.305297 where: bonds (distance) C4'-P energy: -40.238 bonds (distance) P-C4' energy: -29.088 flat angles C4'-P-C4' energy: -40.138 flat angles P-C4'-P energy: -33.148 tors. eta vs tors. theta energy: -61.693 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: 5, replica: 9 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -663.134023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.134023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.284449 (E_RNA) where: Base-Base interactions energy: -480.986 where: short stacking energy: -192.560 Base-Backbone interact. energy: -0.592 local terms energy: -182.706428 where: bonds (distance) C4'-P energy: -31.100 bonds (distance) P-C4' energy: -31.585 flat angles C4'-P-C4' energy: -37.536 flat angles P-C4'-P energy: -24.597 tors. eta vs tors. theta energy: -57.889 Dist. restrs. and SS energy: 1.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -641.534544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.534544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.818513 (E_RNA) where: Base-Base interactions energy: -439.297 where: short stacking energy: -189.086 Base-Backbone interact. energy: -0.064 local terms energy: -202.457605 where: bonds (distance) C4'-P energy: -37.920 bonds (distance) P-C4' energy: -31.621 flat angles C4'-P-C4' energy: -41.717 flat angles P-C4'-P energy: -30.558 tors. eta vs tors. theta energy: -60.640 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: 3 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -588.941446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.941446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.424824 (E_RNA) where: Base-Base interactions energy: -434.206 where: short stacking energy: -170.861 Base-Backbone interact. energy: -0.714 local terms energy: -154.504399 where: bonds (distance) C4'-P energy: -31.884 bonds (distance) P-C4' energy: -19.589 flat angles C4'-P-C4' energy: -31.552 flat angles P-C4'-P energy: -21.796 tors. eta vs tors. theta energy: -49.685 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: 8 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -591.898422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.898422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.065400 (E_RNA) where: Base-Base interactions energy: -417.286 where: short stacking energy: -167.550 Base-Backbone interact. energy: -1.388 local terms energy: -173.390886 where: bonds (distance) C4'-P energy: -26.268 bonds (distance) P-C4' energy: -36.700 flat angles C4'-P-C4' energy: -41.888 flat angles P-C4'-P energy: -21.688 tors. eta vs tors. theta energy: -46.846 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: 10 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -578.208874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.208874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.412132 (E_RNA) where: Base-Base interactions energy: -411.955 where: short stacking energy: -163.253 Base-Backbone interact. energy: 1.789 local terms energy: -168.246547 where: bonds (distance) C4'-P energy: -36.676 bonds (distance) P-C4' energy: -20.414 flat angles C4'-P-C4' energy: -31.758 flat angles P-C4'-P energy: -27.790 tors. eta vs tors. theta energy: -51.608 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: 6 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -479.799845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.799845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.004313 (E_RNA) where: Base-Base interactions energy: -349.804 where: short stacking energy: -137.557 Base-Backbone interact. energy: -0.235 local terms energy: -131.965005 where: bonds (distance) C4'-P energy: -28.825 bonds (distance) P-C4' energy: -26.627 flat angles C4'-P-C4' energy: -28.109 flat angles P-C4'-P energy: -22.565 tors. eta vs tors. theta energy: -25.839 Dist. restrs. and SS energy: 2.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -710.662414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.662414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.275106 (E_RNA) where: Base-Base interactions energy: -500.574 where: short stacking energy: -202.633 Base-Backbone interact. energy: -0.010 local terms energy: -210.691124 where: bonds (distance) C4'-P energy: -32.492 bonds (distance) P-C4' energy: -38.591 flat angles C4'-P-C4' energy: -44.586 flat angles P-C4'-P energy: -32.395 tors. eta vs tors. theta energy: -62.627 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: 2, replica: 1 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -701.761266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.761266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.893714 (E_RNA) where: Base-Base interactions energy: -489.212 where: short stacking energy: -210.384 Base-Backbone interact. energy: 0.295 local terms energy: -212.976363 where: bonds (distance) C4'-P energy: -36.279 bonds (distance) P-C4' energy: -33.144 flat angles C4'-P-C4' energy: -45.116 flat angles P-C4'-P energy: -33.592 tors. eta vs tors. theta energy: -64.846 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: 7 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -672.916241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.916241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.267692 (E_RNA) where: Base-Base interactions energy: -479.645 where: short stacking energy: -195.340 Base-Backbone interact. energy: 0.586 local terms energy: -194.209366 where: bonds (distance) C4'-P energy: -33.028 bonds (distance) P-C4' energy: -33.078 flat angles C4'-P-C4' energy: -42.874 flat angles P-C4'-P energy: -30.359 tors. eta vs tors. theta energy: -54.871 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: 4 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -672.663948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.663948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.924999 (E_RNA) where: Base-Base interactions energy: -472.948 where: short stacking energy: -196.071 Base-Backbone interact. energy: -0.289 local terms energy: -199.688299 where: bonds (distance) C4'-P energy: -37.459 bonds (distance) P-C4' energy: -40.160 flat angles C4'-P-C4' energy: -34.554 flat angles P-C4'-P energy: -28.815 tors. eta vs tors. theta energy: -58.699 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: 9 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -653.384102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.384102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.892824 (E_RNA) where: Base-Base interactions energy: -460.666 where: short stacking energy: -182.425 Base-Backbone interact. energy: -0.235 local terms energy: -192.991309 where: bonds (distance) C4'-P energy: -31.465 bonds (distance) P-C4' energy: -37.481 flat angles C4'-P-C4' energy: -40.068 flat angles P-C4'-P energy: -27.240 tors. eta vs tors. theta energy: -56.737 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: 2 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -634.750952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.750952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.274337 (E_RNA) where: Base-Base interactions energy: -450.323 where: short stacking energy: -175.717 Base-Backbone interact. energy: -0.166 local terms energy: -184.784723 where: bonds (distance) C4'-P energy: -32.221 bonds (distance) P-C4' energy: -27.946 flat angles C4'-P-C4' energy: -37.198 flat angles P-C4'-P energy: -28.582 tors. eta vs tors. theta energy: -58.838 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: 8 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -610.987870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.987870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.368332 (E_RNA) where: Base-Base interactions energy: -441.910 where: short stacking energy: -175.434 Base-Backbone interact. energy: -1.065 local terms energy: -168.393118 where: bonds (distance) C4'-P energy: -24.604 bonds (distance) P-C4' energy: -21.499 flat angles C4'-P-C4' energy: -41.651 flat angles P-C4'-P energy: -27.216 tors. eta vs tors. theta energy: -53.423 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: 3 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -584.466564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.466564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.250246 (E_RNA) where: Base-Base interactions energy: -409.925 where: short stacking energy: -161.929 Base-Backbone interact. energy: -1.203 local terms energy: -174.122254 where: bonds (distance) C4'-P energy: -29.040 bonds (distance) P-C4' energy: -36.788 flat angles C4'-P-C4' energy: -36.697 flat angles P-C4'-P energy: -27.814 tors. eta vs tors. theta energy: -43.784 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: 9, replica: 10 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -576.387235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.387235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.244535 (E_RNA) where: Base-Base interactions energy: -400.413 where: short stacking energy: -153.772 Base-Backbone interact. energy: -0.857 local terms energy: -175.974230 where: bonds (distance) C4'-P energy: -35.232 bonds (distance) P-C4' energy: -32.444 flat angles C4'-P-C4' energy: -36.883 flat angles P-C4'-P energy: -21.785 tors. eta vs tors. theta energy: -49.631 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: 10, replica: 6 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -457.262927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.262927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.422709 (E_RNA) where: Base-Base interactions energy: -306.831 where: short stacking energy: -106.417 Base-Backbone interact. energy: 1.887 local terms energy: -160.479553 where: bonds (distance) C4'-P energy: -34.483 bonds (distance) P-C4' energy: -30.904 flat angles C4'-P-C4' energy: -35.184 flat angles P-C4'-P energy: -26.406 tors. eta vs tors. theta energy: -33.502 Dist. restrs. and SS energy: 8.160 (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: 5 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -710.646072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.646072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.290384 (E_RNA) where: Base-Base interactions energy: -503.920 where: short stacking energy: -204.622 Base-Backbone interact. energy: -0.002 local terms energy: -207.368668 where: bonds (distance) C4'-P energy: -37.078 bonds (distance) P-C4' energy: -37.422 flat angles C4'-P-C4' energy: -39.349 flat angles P-C4'-P energy: -27.241 tors. eta vs tors. theta energy: -66.278 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -691.071157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.071157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.330583 (E_RNA) where: Base-Base interactions energy: -487.304 where: short stacking energy: -203.305 Base-Backbone interact. energy: -0.022 local terms energy: -204.004263 where: bonds (distance) C4'-P energy: -30.814 bonds (distance) P-C4' energy: -29.515 flat angles C4'-P-C4' energy: -45.984 flat angles P-C4'-P energy: -35.811 tors. eta vs tors. theta energy: -61.879 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: 1 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -692.148557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.148557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.426025 (E_RNA) where: Base-Base interactions energy: -488.421 where: short stacking energy: -206.583 Base-Backbone interact. energy: -0.009 local terms energy: -203.995939 where: bonds (distance) C4'-P energy: -38.225 bonds (distance) P-C4' energy: -29.506 flat angles C4'-P-C4' energy: -42.294 flat angles P-C4'-P energy: -28.612 tors. eta vs tors. theta energy: -65.360 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: 4, replica: 9 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -663.087219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.087219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.461036 (E_RNA) where: Base-Base interactions energy: -471.195 where: short stacking energy: -180.579 Base-Backbone interact. energy: -0.358 local terms energy: -191.907958 where: bonds (distance) C4'-P energy: -28.373 bonds (distance) P-C4' energy: -30.908 flat angles C4'-P-C4' energy: -44.303 flat angles P-C4'-P energy: -29.279 tors. eta vs tors. theta energy: -59.045 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: 4 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -646.944103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.944103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.299709 (E_RNA) where: Base-Base interactions energy: -461.026 where: short stacking energy: -189.775 Base-Backbone interact. energy: -0.611 local terms energy: -185.662377 where: bonds (distance) C4'-P energy: -32.766 bonds (distance) P-C4' energy: -34.403 flat angles C4'-P-C4' energy: -38.523 flat angles P-C4'-P energy: -23.889 tors. eta vs tors. theta energy: -56.081 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: 81 Temperature: 1.150000 Total energy: -653.732331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.732331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.095610 (E_RNA) where: Base-Base interactions energy: -464.944 where: short stacking energy: -195.179 Base-Backbone interact. energy: -0.096 local terms energy: -189.055430 where: bonds (distance) C4'-P energy: -27.203 bonds (distance) P-C4' energy: -43.469 flat angles C4'-P-C4' energy: -34.481 flat angles P-C4'-P energy: -26.690 tors. eta vs tors. theta energy: -57.212 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: 8 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -636.724137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.724137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.345922 (E_RNA) where: Base-Base interactions energy: -460.547 where: short stacking energy: -197.902 Base-Backbone interact. energy: -0.035 local terms energy: -176.764545 where: bonds (distance) C4'-P energy: -24.079 bonds (distance) P-C4' energy: -25.186 flat angles C4'-P-C4' energy: -37.960 flat angles P-C4'-P energy: -24.489 tors. eta vs tors. theta energy: -65.050 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: 8, replica: 10 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -589.661820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.661820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.860122 (E_RNA) where: Base-Base interactions energy: -419.864 where: short stacking energy: -159.642 Base-Backbone interact. energy: -0.341 local terms energy: -169.655419 where: bonds (distance) C4'-P energy: -37.861 bonds (distance) P-C4' energy: -26.469 flat angles C4'-P-C4' energy: -41.419 flat angles P-C4'-P energy: -18.064 tors. eta vs tors. theta energy: -45.843 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: 9, replica: 3 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -579.923131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.923131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.909272 (E_RNA) where: Base-Base interactions energy: -410.582 where: short stacking energy: -167.653 Base-Backbone interact. energy: -0.478 local terms energy: -169.849183 where: bonds (distance) C4'-P energy: -27.065 bonds (distance) P-C4' energy: -33.206 flat angles C4'-P-C4' energy: -35.928 flat angles P-C4'-P energy: -20.891 tors. eta vs tors. theta energy: -52.759 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: 10, replica: 6 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -438.238940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.238940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.229544 (E_RNA) where: Base-Base interactions energy: -306.980 where: short stacking energy: -121.687 Base-Backbone interact. energy: -1.797 local terms energy: -135.452710 where: bonds (distance) C4'-P energy: -36.904 bonds (distance) P-C4' energy: -28.471 flat angles C4'-P-C4' energy: -25.362 flat angles P-C4'-P energy: -19.093 tors. eta vs tors. theta energy: -25.623 Dist. restrs. and SS energy: 5.991 (S_DIST_RNA) chem. 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: -696.642061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.642061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.717738 (E_RNA) where: Base-Base interactions energy: -486.409 where: short stacking energy: -207.648 Base-Backbone interact. energy: 0.251 local terms energy: -210.559147 where: bonds (distance) C4'-P energy: -35.106 bonds (distance) P-C4' energy: -36.647 flat angles C4'-P-C4' energy: -41.928 flat angles P-C4'-P energy: -34.110 tors. eta vs tors. theta energy: -62.768 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: 5 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -700.681562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.681562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.145759 (E_RNA) where: Base-Base interactions energy: -487.701 where: short stacking energy: -194.854 Base-Backbone interact. energy: -0.007 local terms energy: -213.437872 where: bonds (distance) C4'-P energy: -37.077 bonds (distance) P-C4' energy: -40.641 flat angles C4'-P-C4' energy: -44.508 flat angles P-C4'-P energy: -28.013 tors. eta vs tors. theta energy: -63.199 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -691.197839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.197839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.957908 (E_RNA) where: Base-Base interactions energy: -483.795 where: short stacking energy: -193.921 Base-Backbone interact. energy: -0.009 local terms energy: -208.153993 where: bonds (distance) C4'-P energy: -42.485 bonds (distance) P-C4' energy: -32.701 flat angles C4'-P-C4' energy: -44.208 flat angles P-C4'-P energy: -25.515 tors. eta vs tors. theta energy: -63.245 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: 4, replica: 9 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -676.826563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.826563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.562839 (E_RNA) where: Base-Base interactions energy: -477.989 where: short stacking energy: -193.308 Base-Backbone interact. energy: -0.068 local terms energy: -199.505732 where: bonds (distance) C4'-P energy: -33.837 bonds (distance) P-C4' energy: -38.971 flat angles C4'-P-C4' energy: -37.921 flat angles P-C4'-P energy: -28.297 tors. eta vs tors. theta energy: -60.478 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: 2 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -663.361507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.361507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.928841 (E_RNA) where: Base-Base interactions energy: -462.691 where: short stacking energy: -208.824 Base-Backbone interact. energy: -0.057 local terms energy: -201.181070 where: bonds (distance) C4'-P energy: -35.064 bonds (distance) P-C4' energy: -23.712 flat angles C4'-P-C4' energy: -44.905 flat angles P-C4'-P energy: -30.948 tors. eta vs tors. theta energy: -66.551 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -653.619992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.619992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.814086 (E_RNA) where: Base-Base interactions energy: -461.460 where: short stacking energy: -193.015 Base-Backbone interact. energy: -0.789 local terms energy: -191.565469 where: bonds (distance) C4'-P energy: -27.961 bonds (distance) P-C4' energy: -36.333 flat angles C4'-P-C4' energy: -39.680 flat angles P-C4'-P energy: -31.537 tors. eta vs tors. theta energy: -56.055 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -621.851533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.851533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.354776 (E_RNA) where: Base-Base interactions energy: -427.767 where: short stacking energy: -169.154 Base-Backbone interact. energy: -0.180 local terms energy: -194.407245 where: bonds (distance) C4'-P energy: -29.164 bonds (distance) P-C4' energy: -41.883 flat angles C4'-P-C4' energy: -42.004 flat angles P-C4'-P energy: -25.848 tors. eta vs tors. theta energy: -55.507 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -597.135636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.135636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.673938 (E_RNA) where: Base-Base interactions energy: -424.295 where: short stacking energy: -164.620 Base-Backbone interact. energy: -0.714 local terms energy: -172.664423 where: bonds (distance) C4'-P energy: -31.294 bonds (distance) P-C4' energy: -37.689 flat angles C4'-P-C4' energy: -32.408 flat angles P-C4'-P energy: -26.034 tors. eta vs tors. theta energy: -45.238 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -565.985594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.985594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.884200 (E_RNA) where: Base-Base interactions energy: -392.232 where: short stacking energy: -152.544 Base-Backbone interact. energy: -0.827 local terms energy: -173.825838 where: bonds (distance) C4'-P energy: -36.482 bonds (distance) P-C4' energy: -29.568 flat angles C4'-P-C4' energy: -31.865 flat angles P-C4'-P energy: -27.223 tors. eta vs tors. theta energy: -48.688 Dist. restrs. and SS energy: 0.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -452.975213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.975213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.619732 (E_RNA) where: Base-Base interactions energy: -319.158 where: short stacking energy: -135.407 Base-Backbone interact. energy: -0.165 local terms energy: -136.296344 where: bonds (distance) C4'-P energy: -24.122 bonds (distance) P-C4' energy: -27.408 flat angles C4'-P-C4' energy: -37.701 flat angles P-C4'-P energy: -12.732 tors. eta vs tors. theta energy: -34.332 Dist. restrs. and SS energy: 2.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -704.037324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.037324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.112389 (E_RNA) where: Base-Base interactions energy: -485.456 where: short stacking energy: -208.949 Base-Backbone interact. energy: -0.003 local terms energy: -218.652971 where: bonds (distance) C4'-P energy: -35.225 bonds (distance) P-C4' energy: -41.702 flat angles C4'-P-C4' energy: -43.470 flat angles P-C4'-P energy: -32.345 tors. eta vs tors. theta energy: -65.911 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: 5 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -698.962095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.962095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.506722 (E_RNA) where: Base-Base interactions energy: -490.153 where: short stacking energy: -195.890 Base-Backbone interact. energy: -0.729 local terms energy: -208.625614 where: bonds (distance) C4'-P energy: -39.805 bonds (distance) P-C4' energy: -39.071 flat angles C4'-P-C4' energy: -41.032 flat angles P-C4'-P energy: -26.859 tors. eta vs tors. theta energy: -61.858 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: 3, replica: 1 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -682.077001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.077001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.212545 (E_RNA) where: Base-Base interactions energy: -487.350 where: short stacking energy: -196.579 Base-Backbone interact. energy: -1.072 local terms energy: -193.791233 where: bonds (distance) C4'-P energy: -31.625 bonds (distance) P-C4' energy: -31.742 flat angles C4'-P-C4' energy: -41.798 flat angles P-C4'-P energy: -25.340 tors. eta vs tors. theta energy: -63.287 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: 9 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -683.423475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.423475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.829224 (E_RNA) where: Base-Base interactions energy: -484.697 where: short stacking energy: -202.012 Base-Backbone interact. energy: 0.611 local terms energy: -199.742654 where: bonds (distance) C4'-P energy: -31.830 bonds (distance) P-C4' energy: -38.943 flat angles C4'-P-C4' energy: -32.515 flat angles P-C4'-P energy: -31.792 tors. eta vs tors. theta energy: -64.663 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: 83 Temperature: 1.100000 Total energy: -640.322313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.322313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.929864 (E_RNA) where: Base-Base interactions energy: -469.863 where: short stacking energy: -187.179 Base-Backbone interact. energy: 1.643 local terms energy: -172.709599 where: bonds (distance) C4'-P energy: -31.538 bonds (distance) P-C4' energy: -27.766 flat angles C4'-P-C4' energy: -37.417 flat angles P-C4'-P energy: -14.889 tors. eta vs tors. theta energy: -61.099 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -651.268572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.268572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.254708 (E_RNA) where: Base-Base interactions energy: -466.984 where: short stacking energy: -195.336 Base-Backbone interact. energy: -0.089 local terms energy: -185.181638 where: bonds (distance) C4'-P energy: -22.475 bonds (distance) P-C4' energy: -36.039 flat angles C4'-P-C4' energy: -37.602 flat angles P-C4'-P energy: -30.494 tors. eta vs tors. theta energy: -58.572 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: 7, replica: 8 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -621.872403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.872403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.322613 (E_RNA) where: Base-Base interactions energy: -437.174 where: short stacking energy: -158.803 Base-Backbone interact. energy: -0.186 local terms energy: -184.962664 where: bonds (distance) C4'-P energy: -30.234 bonds (distance) P-C4' energy: -33.070 flat angles C4'-P-C4' energy: -40.152 flat angles P-C4'-P energy: -28.030 tors. eta vs tors. theta energy: -53.477 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: 10 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -581.444959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.444959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.677319 (E_RNA) where: Base-Base interactions energy: -411.970 where: short stacking energy: -164.485 Base-Backbone interact. energy: 0.039 local terms energy: -169.746416 where: bonds (distance) C4'-P energy: -33.062 bonds (distance) P-C4' energy: -21.789 flat angles C4'-P-C4' energy: -34.752 flat angles P-C4'-P energy: -28.185 tors. eta vs tors. theta energy: -51.958 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: 3 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -567.543829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.543829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.857881 (E_RNA) where: Base-Base interactions energy: -412.119 where: short stacking energy: -155.089 Base-Backbone interact. energy: -0.454 local terms energy: -155.284772 where: bonds (distance) C4'-P energy: -18.098 bonds (distance) P-C4' energy: -28.923 flat angles C4'-P-C4' energy: -39.504 flat angles P-C4'-P energy: -17.739 tors. eta vs tors. theta energy: -51.020 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: 10, replica: 6 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -454.861491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.861491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.237974 (E_RNA) where: Base-Base interactions energy: -307.121 where: short stacking energy: -139.448 Base-Backbone interact. energy: -0.334 local terms energy: -152.782497 where: bonds (distance) C4'-P energy: -26.776 bonds (distance) P-C4' energy: -29.981 flat angles C4'-P-C4' energy: -32.771 flat angles P-C4'-P energy: -20.647 tors. eta vs tors. theta energy: -42.608 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: 1, replica: 7 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -698.349561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.349561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.938151 (E_RNA) where: Base-Base interactions energy: -486.337 where: short stacking energy: -197.945 Base-Backbone interact. energy: -0.174 local terms energy: -212.427511 where: bonds (distance) C4'-P energy: -33.790 bonds (distance) P-C4' energy: -40.627 flat angles C4'-P-C4' energy: -45.279 flat angles P-C4'-P energy: -31.620 tors. eta vs tors. theta energy: -61.111 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -695.966910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.966910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.075317 (E_RNA) where: Base-Base interactions energy: -483.844 where: short stacking energy: -206.551 Base-Backbone interact. energy: -0.099 local terms energy: -212.133028 where: bonds (distance) C4'-P energy: -36.258 bonds (distance) P-C4' energy: -32.547 flat angles C4'-P-C4' energy: -46.656 flat angles P-C4'-P energy: -33.853 tors. eta vs tors. theta energy: -62.818 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: 3, replica: 9 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -696.420501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.420501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.735961 (E_RNA) where: Base-Base interactions energy: -495.703 where: short stacking energy: -211.662 Base-Backbone interact. energy: -0.673 local terms energy: -200.360418 where: bonds (distance) C4'-P energy: -36.356 bonds (distance) P-C4' energy: -28.552 flat angles C4'-P-C4' energy: -44.200 flat angles P-C4'-P energy: -24.539 tors. eta vs tors. theta energy: -66.714 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: 1 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -678.831503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.831503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.096071 (E_RNA) where: Base-Base interactions energy: -469.344 where: short stacking energy: -200.741 Base-Backbone interact. energy: -0.005 local terms energy: -209.747161 where: bonds (distance) C4'-P energy: -33.166 bonds (distance) P-C4' energy: -41.422 flat angles C4'-P-C4' energy: -40.151 flat angles P-C4'-P energy: -29.450 tors. eta vs tors. theta energy: -65.559 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: 5, replica: 4 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -663.754614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.754614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.075103 (E_RNA) where: Base-Base interactions energy: -464.924 where: short stacking energy: -184.312 Base-Backbone interact. energy: -0.355 local terms energy: -198.795548 where: bonds (distance) C4'-P energy: -30.348 bonds (distance) P-C4' energy: -35.422 flat angles C4'-P-C4' energy: -43.632 flat angles P-C4'-P energy: -28.471 tors. eta vs tors. theta energy: -60.923 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: 2 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -625.537103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.537103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.902807 (E_RNA) where: Base-Base interactions energy: -442.293 where: short stacking energy: -184.480 Base-Backbone interact. energy: -0.021 local terms energy: -183.589232 where: bonds (distance) C4'-P energy: -32.591 bonds (distance) P-C4' energy: -28.209 flat angles C4'-P-C4' energy: -37.296 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -57.778 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: 8 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -604.465608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.465608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.802124 (E_RNA) where: Base-Base interactions energy: -428.728 where: short stacking energy: -180.017 Base-Backbone interact. energy: -0.605 local terms energy: -175.469024 where: bonds (distance) C4'-P energy: -31.189 bonds (distance) P-C4' energy: -22.884 flat angles C4'-P-C4' energy: -38.569 flat angles P-C4'-P energy: -27.731 tors. eta vs tors. theta energy: -55.096 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -569.758578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.758578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.130659 (E_RNA) where: Base-Base interactions energy: -401.582 where: short stacking energy: -153.576 Base-Backbone interact. energy: -0.798 local terms energy: -167.749870 where: bonds (distance) C4'-P energy: -24.926 bonds (distance) P-C4' energy: -35.949 flat angles C4'-P-C4' energy: -29.281 flat angles P-C4'-P energy: -26.972 tors. eta vs tors. theta energy: -50.622 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: 3 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -582.210197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.210197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.990590 (E_RNA) where: Base-Base interactions energy: -407.089 where: short stacking energy: -151.177 Base-Backbone interact. energy: -0.179 local terms energy: -175.722546 where: bonds (distance) C4'-P energy: -39.757 bonds (distance) P-C4' energy: -36.615 flat angles C4'-P-C4' energy: -31.119 flat angles P-C4'-P energy: -20.941 tors. eta vs tors. theta energy: -47.291 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: 10, replica: 6 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -494.510894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.510894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.534275 (E_RNA) where: Base-Base interactions energy: -335.457 where: short stacking energy: -144.053 Base-Backbone interact. energy: -0.608 local terms energy: -170.469382 where: bonds (distance) C4'-P energy: -33.740 bonds (distance) P-C4' energy: -30.756 flat angles C4'-P-C4' energy: -27.654 flat angles P-C4'-P energy: -24.983 tors. eta vs tors. theta energy: -53.337 Dist. restrs. and SS energy: 12.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -702.661145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.661145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.999894 (E_RNA) where: Base-Base interactions energy: -490.833 where: short stacking energy: -204.369 Base-Backbone interact. energy: -0.118 local terms energy: -212.048545 where: bonds (distance) C4'-P energy: -39.518 bonds (distance) P-C4' energy: -38.104 flat angles C4'-P-C4' energy: -42.504 flat angles P-C4'-P energy: -23.941 tors. eta vs tors. theta energy: -67.983 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: 85 Temperature: 0.950000 Total energy: -704.714741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.714741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.887078 (E_RNA) where: Base-Base interactions energy: -492.639 where: short stacking energy: -211.912 Base-Backbone interact. energy: -0.562 local terms energy: -211.685982 where: bonds (distance) C4'-P energy: -32.584 bonds (distance) P-C4' energy: -39.082 flat angles C4'-P-C4' energy: -41.987 flat angles P-C4'-P energy: -32.255 tors. eta vs tors. theta energy: -65.778 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -678.274264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.274264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.492700 (E_RNA) where: Base-Base interactions energy: -482.033 where: short stacking energy: -195.811 Base-Backbone interact. energy: -0.240 local terms energy: -196.219420 where: bonds (distance) C4'-P energy: -35.137 bonds (distance) P-C4' energy: -35.811 flat angles C4'-P-C4' energy: -38.804 flat angles P-C4'-P energy: -25.602 tors. eta vs tors. theta energy: -60.866 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: 1 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -673.451891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.451891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.979449 (E_RNA) where: Base-Base interactions energy: -469.951 where: short stacking energy: -199.771 Base-Backbone interact. energy: -0.001 local terms energy: -204.027251 where: bonds (distance) C4'-P energy: -38.583 bonds (distance) P-C4' energy: -30.760 flat angles C4'-P-C4' energy: -41.264 flat angles P-C4'-P energy: -24.568 tors. eta vs tors. theta energy: -68.852 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: 4 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -656.083934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.083934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.269331 (E_RNA) where: Base-Base interactions energy: -458.259 where: short stacking energy: -185.625 Base-Backbone interact. energy: -0.176 local terms energy: -197.833907 where: bonds (distance) C4'-P energy: -33.043 bonds (distance) P-C4' energy: -31.893 flat angles C4'-P-C4' energy: -45.043 flat angles P-C4'-P energy: -28.417 tors. eta vs tors. theta energy: -59.438 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: 85 Temperature: 1.150000 Total energy: -648.725876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.725876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.740153 (E_RNA) where: Base-Base interactions energy: -464.710 where: short stacking energy: -177.276 Base-Backbone interact. energy: -1.429 local terms energy: -183.600664 where: bonds (distance) C4'-P energy: -36.503 bonds (distance) P-C4' energy: -26.264 flat angles C4'-P-C4' energy: -42.239 flat angles P-C4'-P energy: -25.677 tors. eta vs tors. theta energy: -52.917 Dist. restrs. and SS energy: 1.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -599.157835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.157835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.498403 (E_RNA) where: Base-Base interactions energy: -431.843 where: short stacking energy: -184.318 Base-Backbone interact. energy: -0.589 local terms energy: -167.066425 where: bonds (distance) C4'-P energy: -23.130 bonds (distance) P-C4' energy: -29.797 flat angles C4'-P-C4' energy: -39.419 flat angles P-C4'-P energy: -24.957 tors. eta vs tors. theta energy: -49.763 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: 3 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -613.439573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.439573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.036954 (E_RNA) where: Base-Base interactions energy: -455.766 where: short stacking energy: -176.397 Base-Backbone interact. energy: -0.643 local terms energy: -157.627748 where: bonds (distance) C4'-P energy: -29.474 bonds (distance) P-C4' energy: -29.656 flat angles C4'-P-C4' energy: -30.439 flat angles P-C4'-P energy: -16.236 tors. eta vs tors. theta energy: -51.822 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: 9, replica: 10 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -578.576770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.576770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.841343 (E_RNA) where: Base-Base interactions energy: -415.350 where: short stacking energy: -168.336 Base-Backbone interact. energy: 2.217 local terms energy: -165.708665 where: bonds (distance) C4'-P energy: -27.116 bonds (distance) P-C4' energy: -37.414 flat angles C4'-P-C4' energy: -34.628 flat angles P-C4'-P energy: -25.378 tors. eta vs tors. theta energy: -41.172 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: 6 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -598.730772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.730772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.918469 (E_RNA) where: Base-Base interactions energy: -419.127 where: short stacking energy: -179.155 Base-Backbone interact. energy: -0.002 local terms energy: -180.789506 where: bonds (distance) C4'-P energy: -34.268 bonds (distance) P-C4' energy: -27.291 flat angles C4'-P-C4' energy: -37.820 flat angles P-C4'-P energy: -26.377 tors. eta vs tors. theta energy: -55.032 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: 7 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -707.463038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.463038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.669537 (E_RNA) where: Base-Base interactions energy: -496.093 where: short stacking energy: -202.906 Base-Backbone interact. energy: -0.213 local terms energy: -211.362847 where: bonds (distance) C4'-P energy: -36.047 bonds (distance) P-C4' energy: -38.188 flat angles C4'-P-C4' energy: -46.215 flat angles P-C4'-P energy: -24.401 tors. eta vs tors. theta energy: -66.513 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: 5 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -693.964299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.964299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.784432 (E_RNA) where: Base-Base interactions energy: -479.327 where: short stacking energy: -193.911 Base-Backbone interact. energy: -0.149 local terms energy: -216.308349 where: bonds (distance) C4'-P energy: -42.650 bonds (distance) P-C4' energy: -42.611 flat angles C4'-P-C4' energy: -42.910 flat angles P-C4'-P energy: -29.883 tors. eta vs tors. theta energy: -58.254 Dist. restrs. and SS energy: 1.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -683.351113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.351113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.613303 (E_RNA) where: Base-Base interactions energy: -466.507 where: short stacking energy: -199.187 Base-Backbone interact. energy: -0.693 local terms energy: -216.413126 where: bonds (distance) C4'-P energy: -36.850 bonds (distance) P-C4' energy: -34.282 flat angles C4'-P-C4' energy: -45.895 flat angles P-C4'-P energy: -32.559 tors. eta vs tors. theta energy: -66.828 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -669.611179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.611179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.222369 (E_RNA) where: Base-Base interactions energy: -474.024 where: short stacking energy: -186.290 Base-Backbone interact. energy: -0.117 local terms energy: -196.080489 where: bonds (distance) C4'-P energy: -36.609 bonds (distance) P-C4' energy: -38.533 flat angles C4'-P-C4' energy: -36.374 flat angles P-C4'-P energy: -24.383 tors. eta vs tors. theta energy: -60.180 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: 5, replica: 4 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -650.656338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.656338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.067162 (E_RNA) where: Base-Base interactions energy: -470.280 where: short stacking energy: -186.495 Base-Backbone interact. energy: -0.865 local terms energy: -179.922659 where: bonds (distance) C4'-P energy: -21.005 bonds (distance) P-C4' energy: -36.806 flat angles C4'-P-C4' energy: -39.851 flat angles P-C4'-P energy: -23.078 tors. eta vs tors. theta energy: -59.184 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: 2 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -643.701732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.701732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.508119 (E_RNA) where: Base-Base interactions energy: -445.772 where: short stacking energy: -181.798 Base-Backbone interact. energy: -0.015 local terms energy: -198.721118 where: bonds (distance) C4'-P energy: -33.226 bonds (distance) P-C4' energy: -39.338 flat angles C4'-P-C4' energy: -36.169 flat angles P-C4'-P energy: -33.066 tors. eta vs tors. theta energy: -56.923 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: 7, replica: 8 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -592.592881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.592881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.251915 (E_RNA) where: Base-Base interactions energy: -407.128 where: short stacking energy: -163.915 Base-Backbone interact. energy: -0.374 local terms energy: -185.750660 where: bonds (distance) C4'-P energy: -32.444 bonds (distance) P-C4' energy: -36.109 flat angles C4'-P-C4' energy: -37.914 flat angles P-C4'-P energy: -28.313 tors. eta vs tors. theta energy: -50.971 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -580.972380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.972380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.693685 (E_RNA) where: Base-Base interactions energy: -400.110 where: short stacking energy: -170.366 Base-Backbone interact. energy: -0.624 local terms energy: -180.959528 where: bonds (distance) C4'-P energy: -26.774 bonds (distance) P-C4' energy: -35.421 flat angles C4'-P-C4' energy: -34.180 flat angles P-C4'-P energy: -30.646 tors. eta vs tors. theta energy: -53.939 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: 9, replica: 6 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -597.057234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.057234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.791815 (E_RNA) where: Base-Base interactions energy: -426.596 where: short stacking energy: -180.394 Base-Backbone interact. energy: -0.166 local terms energy: -171.029665 where: bonds (distance) C4'-P energy: -25.134 bonds (distance) P-C4' energy: -31.804 flat angles C4'-P-C4' energy: -37.305 flat angles P-C4'-P energy: -24.242 tors. eta vs tors. theta energy: -52.545 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: 10 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -530.210304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.210304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.510113 (E_RNA) where: Base-Base interactions energy: -376.319 where: short stacking energy: -151.593 Base-Backbone interact. energy: 0.095 local terms energy: -154.285867 where: bonds (distance) C4'-P energy: -30.015 bonds (distance) P-C4' energy: -30.176 flat angles C4'-P-C4' energy: -31.999 flat angles P-C4'-P energy: -20.348 tors. eta vs tors. theta energy: -41.748 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: 1, replica: 7 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -711.224441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.224441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.461438 (E_RNA) where: Base-Base interactions energy: -486.696 where: short stacking energy: -216.086 Base-Backbone interact. energy: -0.651 local terms energy: -224.114511 where: bonds (distance) C4'-P energy: -36.172 bonds (distance) P-C4' energy: -43.978 flat angles C4'-P-C4' energy: -46.246 flat angles P-C4'-P energy: -31.984 tors. eta vs tors. theta energy: -65.734 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -695.818964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.818964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.344996 (E_RNA) where: Base-Base interactions energy: -490.492 where: short stacking energy: -205.113 Base-Backbone interact. energy: -0.146 local terms energy: -205.707255 where: bonds (distance) C4'-P energy: -42.179 bonds (distance) P-C4' energy: -36.764 flat angles C4'-P-C4' energy: -37.847 flat angles P-C4'-P energy: -28.446 tors. eta vs tors. theta energy: -60.472 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -693.455176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.455176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.183667 (E_RNA) where: Base-Base interactions energy: -481.961 where: short stacking energy: -203.022 Base-Backbone interact. energy: -0.138 local terms energy: -212.085046 where: bonds (distance) C4'-P energy: -39.777 bonds (distance) P-C4' energy: -41.924 flat angles C4'-P-C4' energy: -39.394 flat angles P-C4'-P energy: -29.146 tors. eta vs tors. theta energy: -61.844 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: 4, replica: 9 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -653.498607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.498607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.895446 (E_RNA) where: Base-Base interactions energy: -454.397 where: short stacking energy: -196.015 Base-Backbone interact. energy: -0.015 local terms energy: -199.483690 where: bonds (distance) C4'-P energy: -36.331 bonds (distance) P-C4' energy: -29.064 flat angles C4'-P-C4' energy: -41.398 flat angles P-C4'-P energy: -29.622 tors. eta vs tors. theta energy: -63.069 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: 5, replica: 4 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -619.818042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.818042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.096417 (E_RNA) where: Base-Base interactions energy: -440.244 where: short stacking energy: -178.115 Base-Backbone interact. energy: -0.088 local terms energy: -179.765197 where: bonds (distance) C4'-P energy: -40.351 bonds (distance) P-C4' energy: -35.278 flat angles C4'-P-C4' energy: -31.119 flat angles P-C4'-P energy: -16.464 tors. eta vs tors. theta energy: -56.554 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: 8 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -616.025460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.025460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.828701 (E_RNA) where: Base-Base interactions energy: -444.764 where: short stacking energy: -175.101 Base-Backbone interact. energy: 0.211 local terms energy: -172.276335 where: bonds (distance) C4'-P energy: -38.580 bonds (distance) P-C4' energy: -29.819 flat angles C4'-P-C4' energy: -36.230 flat angles P-C4'-P energy: -19.446 tors. eta vs tors. theta energy: -48.200 Dist. restrs. and SS energy: 0.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -635.554125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.554125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.845989 (E_RNA) where: Base-Base interactions energy: -463.322 where: short stacking energy: -179.751 Base-Backbone interact. energy: 0.023 local terms energy: -172.546605 where: bonds (distance) C4'-P energy: -21.562 bonds (distance) P-C4' energy: -29.342 flat angles C4'-P-C4' energy: -38.182 flat angles P-C4'-P energy: -27.839 tors. eta vs tors. theta energy: -55.622 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: 8, replica: 6 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -622.810858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.810858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.096879 (E_RNA) where: Base-Base interactions energy: -439.324 where: short stacking energy: -177.820 Base-Backbone interact. energy: 0.727 local terms energy: -184.499531 where: bonds (distance) C4'-P energy: -28.988 bonds (distance) P-C4' energy: -39.263 flat angles C4'-P-C4' energy: -37.706 flat angles P-C4'-P energy: -27.007 tors. eta vs tors. theta energy: -51.537 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -567.382015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.382015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.264347 (E_RNA) where: Base-Base interactions energy: -410.613 where: short stacking energy: -156.954 Base-Backbone interact. energy: 0.340 local terms energy: -157.990768 where: bonds (distance) C4'-P energy: -34.975 bonds (distance) P-C4' energy: -30.926 flat angles C4'-P-C4' energy: -35.299 flat angles P-C4'-P energy: -13.168 tors. eta vs tors. theta energy: -43.622 Dist. restrs. and SS energy: 0.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -538.435297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.435297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.232528 (E_RNA) where: Base-Base interactions energy: -387.024 where: short stacking energy: -148.601 Base-Backbone interact. energy: 0.029 local terms energy: -152.237874 where: bonds (distance) C4'-P energy: -34.210 bonds (distance) P-C4' energy: -23.397 flat angles C4'-P-C4' energy: -28.669 flat angles P-C4'-P energy: -19.559 tors. eta vs tors. theta energy: -46.403 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: 1, replica: 1 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -703.292776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.292776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.953582 (E_RNA) where: Base-Base interactions energy: -492.157 where: short stacking energy: -201.435 Base-Backbone interact. energy: -0.089 local terms energy: -211.707079 where: bonds (distance) C4'-P energy: -40.684 bonds (distance) P-C4' energy: -37.285 flat angles C4'-P-C4' energy: -41.889 flat angles P-C4'-P energy: -27.776 tors. eta vs tors. theta energy: -64.073 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -698.241512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.241512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.553587 (E_RNA) where: Base-Base interactions energy: -485.519 where: short stacking energy: -207.533 Base-Backbone interact. energy: -0.684 local terms energy: -212.350182 where: bonds (distance) C4'-P energy: -36.558 bonds (distance) P-C4' energy: -36.006 flat angles C4'-P-C4' energy: -45.148 flat angles P-C4'-P energy: -28.386 tors. eta vs tors. theta energy: -66.252 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -688.723933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.723933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.461385 (E_RNA) where: Base-Base interactions energy: -483.650 where: short stacking energy: -200.000 Base-Backbone interact. energy: -0.317 local terms energy: -205.494672 where: bonds (distance) C4'-P energy: -35.682 bonds (distance) P-C4' energy: -37.839 flat angles C4'-P-C4' energy: -40.264 flat angles P-C4'-P energy: -31.140 tors. eta vs tors. theta energy: -60.571 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -651.877397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.877397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.991431 (E_RNA) where: Base-Base interactions energy: -462.622 where: short stacking energy: -197.370 Base-Backbone interact. energy: -0.200 local terms energy: -189.169483 where: bonds (distance) C4'-P energy: -34.011 bonds (distance) P-C4' energy: -30.237 flat angles C4'-P-C4' energy: -37.427 flat angles P-C4'-P energy: -29.092 tors. eta vs tors. theta energy: -58.402 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: 5, replica: 8 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -650.003529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.003529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.326526 (E_RNA) where: Base-Base interactions energy: -458.263 where: short stacking energy: -182.751 Base-Backbone interact. energy: -0.594 local terms energy: -191.469316 where: bonds (distance) C4'-P energy: -26.197 bonds (distance) P-C4' energy: -33.893 flat angles C4'-P-C4' energy: -42.472 flat angles P-C4'-P energy: -28.472 tors. eta vs tors. theta energy: -60.435 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: 4 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -644.036241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.036241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.238786 (E_RNA) where: Base-Base interactions energy: -451.318 where: short stacking energy: -189.932 Base-Backbone interact. energy: -0.029 local terms energy: -192.891720 where: bonds (distance) C4'-P energy: -39.152 bonds (distance) P-C4' energy: -34.260 flat angles C4'-P-C4' energy: -38.302 flat angles P-C4'-P energy: -22.906 tors. eta vs tors. theta energy: -58.272 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: 7, replica: 6 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -627.666380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.666380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.638158 (E_RNA) where: Base-Base interactions energy: -435.149 where: short stacking energy: -181.415 Base-Backbone interact. energy: -0.128 local terms energy: -193.360939 where: bonds (distance) C4'-P energy: -30.758 bonds (distance) P-C4' energy: -38.197 flat angles C4'-P-C4' energy: -43.802 flat angles P-C4'-P energy: -31.068 tors. eta vs tors. theta energy: -49.536 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: 2 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -624.483602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.483602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.007537 (E_RNA) where: Base-Base interactions energy: -446.531 where: short stacking energy: -176.367 Base-Backbone interact. energy: -0.299 local terms energy: -178.177593 where: bonds (distance) C4'-P energy: -25.997 bonds (distance) P-C4' energy: -37.077 flat angles C4'-P-C4' energy: -40.406 flat angles P-C4'-P energy: -20.991 tors. eta vs tors. theta energy: -53.706 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -584.207591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.207591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.499819 (E_RNA) where: Base-Base interactions energy: -417.343 where: short stacking energy: -160.390 Base-Backbone interact. energy: -0.580 local terms energy: -168.577282 where: bonds (distance) C4'-P energy: -34.187 bonds (distance) P-C4' energy: -30.018 flat angles C4'-P-C4' energy: -33.878 flat angles P-C4'-P energy: -22.006 tors. eta vs tors. theta energy: -48.488 Dist. restrs. and SS energy: 2.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -547.003239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.003239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.408680 (E_RNA) where: Base-Base interactions energy: -380.367 where: short stacking energy: -146.063 Base-Backbone interact. energy: 0.373 local terms energy: -167.414932 where: bonds (distance) C4'-P energy: -30.786 bonds (distance) P-C4' energy: -36.489 flat angles C4'-P-C4' energy: -42.224 flat angles P-C4'-P energy: -21.876 tors. eta vs tors. theta energy: -36.040 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: 1 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -707.458402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.458402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.907112 (E_RNA) where: Base-Base interactions energy: -489.703 where: short stacking energy: -199.342 Base-Backbone interact. energy: -0.135 local terms energy: -218.068987 where: bonds (distance) C4'-P energy: -39.770 bonds (distance) P-C4' energy: -39.396 flat angles C4'-P-C4' energy: -45.327 flat angles P-C4'-P energy: -29.875 tors. eta vs tors. theta energy: -63.700 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -704.896271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.896271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.750842 (E_RNA) where: Base-Base interactions energy: -496.233 where: short stacking energy: -203.807 Base-Backbone interact. energy: -0.068 local terms energy: -209.450290 where: bonds (distance) C4'-P energy: -37.033 bonds (distance) P-C4' energy: -37.506 flat angles C4'-P-C4' energy: -40.974 flat angles P-C4'-P energy: -30.680 tors. eta vs tors. theta energy: -63.258 Dist. restrs. and SS energy: 0.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -689.347915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.347915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.866573 (E_RNA) where: Base-Base interactions energy: -486.744 where: short stacking energy: -203.569 Base-Backbone interact. energy: -0.244 local terms energy: -202.877969 where: bonds (distance) C4'-P energy: -36.985 bonds (distance) P-C4' energy: -33.439 flat angles C4'-P-C4' energy: -38.897 flat angles P-C4'-P energy: -30.404 tors. eta vs tors. theta energy: -63.154 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: 8 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -665.477084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.477084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.857046 (E_RNA) where: Base-Base interactions energy: -459.460 where: short stacking energy: -190.629 Base-Backbone interact. energy: -0.292 local terms energy: -206.105647 where: bonds (distance) C4'-P energy: -33.868 bonds (distance) P-C4' energy: -37.864 flat angles C4'-P-C4' energy: -42.140 flat angles P-C4'-P energy: -33.789 tors. eta vs tors. theta energy: -58.444 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: 9 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -657.035541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.035541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.564273 (E_RNA) where: Base-Base interactions energy: -460.133 where: short stacking energy: -198.751 Base-Backbone interact. energy: -0.589 local terms energy: -196.841711 where: bonds (distance) C4'-P energy: -35.471 bonds (distance) P-C4' energy: -32.039 flat angles C4'-P-C4' energy: -37.183 flat angles P-C4'-P energy: -30.857 tors. eta vs tors. theta energy: -61.292 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -631.142945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.142945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.560431 (E_RNA) where: Base-Base interactions energy: -441.692 where: short stacking energy: -174.463 Base-Backbone interact. energy: -0.003 local terms energy: -189.865276 where: bonds (distance) C4'-P energy: -36.147 bonds (distance) P-C4' energy: -31.421 flat angles C4'-P-C4' energy: -37.243 flat angles P-C4'-P energy: -27.030 tors. eta vs tors. theta energy: -58.023 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: 6 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -629.480460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.480460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.730746 (E_RNA) where: Base-Base interactions energy: -453.868 where: short stacking energy: -182.039 Base-Backbone interact. energy: -0.197 local terms energy: -175.665481 where: bonds (distance) C4'-P energy: -26.650 bonds (distance) P-C4' energy: -37.886 flat angles C4'-P-C4' energy: -32.364 flat angles P-C4'-P energy: -23.458 tors. eta vs tors. theta energy: -55.308 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: 2 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -636.842528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.842528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.481467 (E_RNA) where: Base-Base interactions energy: -471.714 where: short stacking energy: -184.053 Base-Backbone interact. energy: -0.746 local terms energy: -166.021756 where: bonds (distance) C4'-P energy: -27.998 bonds (distance) P-C4' energy: -32.101 flat angles C4'-P-C4' energy: -26.518 flat angles P-C4'-P energy: -23.147 tors. eta vs tors. theta energy: -56.258 Dist. restrs. and SS energy: 1.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -573.907336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.907336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.265626 (E_RNA) where: Base-Base interactions energy: -405.689 where: short stacking energy: -162.000 Base-Backbone interact. energy: -0.488 local terms energy: -169.088534 where: bonds (distance) C4'-P energy: -29.122 bonds (distance) P-C4' energy: -30.292 flat angles C4'-P-C4' energy: -38.012 flat angles P-C4'-P energy: -26.056 tors. eta vs tors. theta energy: -45.606 Dist. restrs. and SS energy: 1.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -541.569671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.569671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.478234 (E_RNA) where: Base-Base interactions energy: -392.807 where: short stacking energy: -160.659 Base-Backbone interact. energy: 0.232 local terms energy: -149.903752 where: bonds (distance) C4'-P energy: -12.996 bonds (distance) P-C4' energy: -35.976 flat angles C4'-P-C4' energy: -27.796 flat angles P-C4'-P energy: -27.355 tors. eta vs tors. theta energy: -45.780 Dist. restrs. and SS energy: 0.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -713.029523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.029523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.432275 (E_RNA) where: Base-Base interactions energy: -503.249 where: short stacking energy: -213.081 Base-Backbone interact. energy: -1.265 local terms energy: -208.918193 where: bonds (distance) C4'-P energy: -35.075 bonds (distance) P-C4' energy: -40.159 flat angles C4'-P-C4' energy: -44.389 flat angles P-C4'-P energy: -25.003 tors. eta vs tors. theta energy: -64.291 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -700.213825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.213825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.476846 (E_RNA) where: Base-Base interactions energy: -484.891 where: short stacking energy: -198.812 Base-Backbone interact. energy: -0.028 local terms energy: -215.557281 where: bonds (distance) C4'-P energy: -40.488 bonds (distance) P-C4' energy: -40.287 flat angles C4'-P-C4' energy: -41.475 flat angles P-C4'-P energy: -27.200 tors. eta vs tors. theta energy: -66.107 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: 8 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -671.951560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.951560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.257136 (E_RNA) where: Base-Base interactions energy: -473.830 where: short stacking energy: -190.614 Base-Backbone interact. energy: -0.220 local terms energy: -198.206947 where: bonds (distance) C4'-P energy: -35.228 bonds (distance) P-C4' energy: -34.004 flat angles C4'-P-C4' energy: -41.333 flat angles P-C4'-P energy: -26.450 tors. eta vs tors. theta energy: -61.192 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: 4, replica: 5 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -680.006661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.006661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.092257 (E_RNA) where: Base-Base interactions energy: -477.436 where: short stacking energy: -198.230 Base-Backbone interact. energy: -0.025 local terms energy: -202.631363 where: bonds (distance) C4'-P energy: -36.231 bonds (distance) P-C4' energy: -34.400 flat angles C4'-P-C4' energy: -38.503 flat angles P-C4'-P energy: -30.298 tors. eta vs tors. theta energy: -63.200 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: 5, replica: 9 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -658.157466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.157466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.689533 (E_RNA) where: Base-Base interactions energy: -478.891 where: short stacking energy: -189.688 Base-Backbone interact. energy: -0.008 local terms energy: -179.790534 where: bonds (distance) C4'-P energy: -31.803 bonds (distance) P-C4' energy: -29.012 flat angles C4'-P-C4' energy: -40.231 flat angles P-C4'-P energy: -19.072 tors. eta vs tors. theta energy: -59.672 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: 4 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -650.412205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.412205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.808838 (E_RNA) where: Base-Base interactions energy: -459.586 where: short stacking energy: -196.657 Base-Backbone interact. energy: -0.840 local terms energy: -190.382440 where: bonds (distance) C4'-P energy: -27.634 bonds (distance) P-C4' energy: -28.657 flat angles C4'-P-C4' energy: -41.538 flat angles P-C4'-P energy: -31.850 tors. eta vs tors. theta energy: -60.704 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -628.198150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.198150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.203635 (E_RNA) where: Base-Base interactions energy: -442.710 where: short stacking energy: -173.640 Base-Backbone interact. energy: -0.015 local terms energy: -186.477952 where: bonds (distance) C4'-P energy: -37.815 bonds (distance) P-C4' energy: -37.250 flat angles C4'-P-C4' energy: -35.189 flat angles P-C4'-P energy: -19.429 tors. eta vs tors. theta energy: -56.795 Dist. restrs. and SS energy: 1.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -582.361907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.361907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.629825 (E_RNA) where: Base-Base interactions energy: -417.504 where: short stacking energy: -164.082 Base-Backbone interact. energy: -0.218 local terms energy: -164.907647 where: bonds (distance) C4'-P energy: -23.517 bonds (distance) P-C4' energy: -34.494 flat angles C4'-P-C4' energy: -35.645 flat angles P-C4'-P energy: -22.913 tors. eta vs tors. theta energy: -48.339 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: 90 Temperature: 1.300000 Total energy: -547.258890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.258890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.926658 (E_RNA) where: Base-Base interactions energy: -390.122 where: short stacking energy: -152.745 Base-Backbone interact. energy: -0.388 local terms energy: -157.416699 where: bonds (distance) C4'-P energy: -28.263 bonds (distance) P-C4' energy: -28.625 flat angles C4'-P-C4' energy: -33.703 flat angles P-C4'-P energy: -26.491 tors. eta vs tors. theta energy: -40.334 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: 10, replica: 3 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -563.464803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.464803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.169265 (E_RNA) where: Base-Base interactions energy: -406.533 where: short stacking energy: -150.136 Base-Backbone interact. energy: 5.610 local terms energy: -163.245782 where: bonds (distance) C4'-P energy: -29.597 bonds (distance) P-C4' energy: -34.643 flat angles C4'-P-C4' energy: -36.063 flat angles P-C4'-P energy: -24.255 tors. eta vs tors. theta energy: -38.688 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: 1, replica: 1 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -714.781334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.781334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.127113 (E_RNA) where: Base-Base interactions energy: -503.882 where: short stacking energy: -206.342 Base-Backbone interact. energy: -0.864 local terms energy: -210.380518 where: bonds (distance) C4'-P energy: -30.293 bonds (distance) P-C4' energy: -39.813 flat angles C4'-P-C4' energy: -43.669 flat angles P-C4'-P energy: -31.577 tors. eta vs tors. theta energy: -65.029 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: 2, replica: 7 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -700.656809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.656809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.317025 (E_RNA) where: Base-Base interactions energy: -490.770 where: short stacking energy: -205.204 Base-Backbone interact. energy: -0.007 local terms energy: -210.539253 where: bonds (distance) C4'-P energy: -38.756 bonds (distance) P-C4' energy: -32.339 flat angles C4'-P-C4' energy: -40.942 flat angles P-C4'-P energy: -32.818 tors. eta vs tors. theta energy: -65.683 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -682.061902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.061902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.206090 (E_RNA) where: Base-Base interactions energy: -475.814 where: short stacking energy: -192.530 Base-Backbone interact. energy: -0.880 local terms energy: -205.511176 where: bonds (distance) C4'-P energy: -41.737 bonds (distance) P-C4' energy: -32.338 flat angles C4'-P-C4' energy: -40.790 flat angles P-C4'-P energy: -28.979 tors. eta vs tors. theta energy: -61.668 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -674.423405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.423405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.839541 (E_RNA) where: Base-Base interactions energy: -471.070 where: short stacking energy: -205.240 Base-Backbone interact. energy: -0.369 local terms energy: -203.400051 where: bonds (distance) C4'-P energy: -41.281 bonds (distance) P-C4' energy: -35.491 flat angles C4'-P-C4' energy: -42.155 flat angles P-C4'-P energy: -23.057 tors. eta vs tors. theta energy: -61.416 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -657.399624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.399624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.473518 (E_RNA) where: Base-Base interactions energy: -470.403 where: short stacking energy: -192.720 Base-Backbone interact. energy: -0.191 local terms energy: -186.879612 where: bonds (distance) C4'-P energy: -36.141 bonds (distance) P-C4' energy: -28.885 flat angles C4'-P-C4' energy: -40.605 flat angles P-C4'-P energy: -23.096 tors. eta vs tors. theta energy: -58.152 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -647.580284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.580284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.731509 (E_RNA) where: Base-Base interactions energy: -450.929 where: short stacking energy: -181.273 Base-Backbone interact. energy: 0.203 local terms energy: -197.004798 where: bonds (distance) C4'-P energy: -38.568 bonds (distance) P-C4' energy: -38.251 flat angles C4'-P-C4' energy: -39.195 flat angles P-C4'-P energy: -22.411 tors. eta vs tors. theta energy: -58.580 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: 7, replica: 2 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -640.304042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.304042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.473949 (E_RNA) where: Base-Base interactions energy: -454.379 where: short stacking energy: -188.273 Base-Backbone interact. energy: -0.044 local terms energy: -186.051253 where: bonds (distance) C4'-P energy: -30.550 bonds (distance) P-C4' energy: -28.064 flat angles C4'-P-C4' energy: -39.851 flat angles P-C4'-P energy: -28.110 tors. eta vs tors. theta energy: -59.476 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: 8, replica: 6 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -606.615765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.615765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.796501 (E_RNA) where: Base-Base interactions energy: -431.088 where: short stacking energy: -179.486 Base-Backbone interact. energy: -0.006 local terms energy: -175.702144 where: bonds (distance) C4'-P energy: -30.163 bonds (distance) P-C4' energy: -32.339 flat angles C4'-P-C4' energy: -36.106 flat angles P-C4'-P energy: -26.630 tors. eta vs tors. theta energy: -50.465 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: 10 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -562.843151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.843151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.582719 (E_RNA) where: Base-Base interactions energy: -395.872 where: short stacking energy: -147.007 Base-Backbone interact. energy: -0.081 local terms energy: -167.630083 where: bonds (distance) C4'-P energy: -34.566 bonds (distance) P-C4' energy: -39.618 flat angles C4'-P-C4' energy: -29.587 flat angles P-C4'-P energy: -25.460 tors. eta vs tors. theta energy: -38.400 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -587.894986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.894986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.643271 (E_RNA) where: Base-Base interactions energy: -432.111 where: short stacking energy: -164.772 Base-Backbone interact. energy: -0.580 local terms energy: -155.952376 where: bonds (distance) C4'-P energy: -22.571 bonds (distance) P-C4' energy: -37.166 flat angles C4'-P-C4' energy: -29.286 flat angles P-C4'-P energy: -17.226 tors. eta vs tors. theta energy: -49.703 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -710.831649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.831649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.084995 (E_RNA) where: Base-Base interactions energy: -495.040 where: short stacking energy: -202.320 Base-Backbone interact. energy: -0.044 local terms energy: -216.001273 where: bonds (distance) C4'-P energy: -38.664 bonds (distance) P-C4' energy: -40.737 flat angles C4'-P-C4' energy: -42.291 flat angles P-C4'-P energy: -35.552 tors. eta vs tors. theta energy: -58.757 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -712.784519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.784519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.292686 (E_RNA) where: Base-Base interactions energy: -491.086 where: short stacking energy: -209.529 Base-Backbone interact. energy: -0.001 local terms energy: -222.206084 where: bonds (distance) C4'-P energy: -37.795 bonds (distance) P-C4' energy: -37.209 flat angles C4'-P-C4' energy: -45.385 flat angles P-C4'-P energy: -35.704 tors. eta vs tors. theta energy: -66.113 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: 5 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -683.427884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.427884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.696214 (E_RNA) where: Base-Base interactions energy: -479.369 where: short stacking energy: -196.411 Base-Backbone interact. energy: -0.085 local terms energy: -204.241699 where: bonds (distance) C4'-P energy: -38.133 bonds (distance) P-C4' energy: -38.416 flat angles C4'-P-C4' energy: -41.440 flat angles P-C4'-P energy: -24.829 tors. eta vs tors. theta energy: -61.423 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: 8 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -670.565478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.565478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.349734 (E_RNA) where: Base-Base interactions energy: -463.850 where: short stacking energy: -192.487 Base-Backbone interact. energy: -0.277 local terms energy: -207.222774 where: bonds (distance) C4'-P energy: -36.366 bonds (distance) P-C4' energy: -39.848 flat angles C4'-P-C4' energy: -44.309 flat angles P-C4'-P energy: -27.360 tors. eta vs tors. theta energy: -59.339 Dist. restrs. and SS energy: 0.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -662.101524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.101524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.919012 (E_RNA) where: Base-Base interactions energy: -463.894 where: short stacking energy: -186.802 Base-Backbone interact. energy: -0.075 local terms energy: -198.950262 where: bonds (distance) C4'-P energy: -35.062 bonds (distance) P-C4' energy: -33.762 flat angles C4'-P-C4' energy: -38.971 flat angles P-C4'-P energy: -29.630 tors. eta vs tors. theta energy: -61.525 Dist. restrs. and SS energy: 0.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -647.361086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.361086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.963469 (E_RNA) where: Base-Base interactions energy: -456.241 where: short stacking energy: -190.183 Base-Backbone interact. energy: -0.046 local terms energy: -191.676858 where: bonds (distance) C4'-P energy: -28.518 bonds (distance) P-C4' energy: -35.246 flat angles C4'-P-C4' energy: -35.738 flat angles P-C4'-P energy: -31.893 tors. eta vs tors. theta energy: -60.282 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -633.987029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.987029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.313274 (E_RNA) where: Base-Base interactions energy: -450.966 where: short stacking energy: -181.163 Base-Backbone interact. energy: -0.305 local terms energy: -183.041531 where: bonds (distance) C4'-P energy: -36.498 bonds (distance) P-C4' energy: -30.330 flat angles C4'-P-C4' energy: -34.968 flat angles P-C4'-P energy: -27.544 tors. eta vs tors. theta energy: -53.701 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: 8, replica: 6 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -597.290471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.290471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.333652 (E_RNA) where: Base-Base interactions energy: -428.022 where: short stacking energy: -175.629 Base-Backbone interact. energy: -0.166 local terms energy: -169.146491 where: bonds (distance) C4'-P energy: -31.267 bonds (distance) P-C4' energy: -30.065 flat angles C4'-P-C4' energy: -37.013 flat angles P-C4'-P energy: -22.682 tors. eta vs tors. theta energy: -48.121 Dist. restrs. and SS energy: 0.043 (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: 10 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -564.529740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.529740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.186922 (E_RNA) where: Base-Base interactions energy: -396.870 where: short stacking energy: -155.471 Base-Backbone interact. energy: 0.284 local terms energy: -168.600129 where: bonds (distance) C4'-P energy: -34.906 bonds (distance) P-C4' energy: -37.306 flat angles C4'-P-C4' energy: -33.656 flat angles P-C4'-P energy: -20.051 tors. eta vs tors. theta energy: -42.681 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: 10, replica: 3 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -593.868272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.868272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.639887 (E_RNA) where: Base-Base interactions energy: -415.362 where: short stacking energy: -155.874 Base-Backbone interact. energy: -0.644 local terms energy: -179.633969 where: bonds (distance) C4'-P energy: -39.675 bonds (distance) P-C4' energy: -33.774 flat angles C4'-P-C4' energy: -38.769 flat angles P-C4'-P energy: -22.275 tors. eta vs tors. theta energy: -45.141 Dist. restrs. and SS energy: 1.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -704.371834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.371834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.553207 (E_RNA) where: Base-Base interactions energy: -484.444 where: short stacking energy: -213.058 Base-Backbone interact. energy: -0.315 local terms energy: -219.794274 where: bonds (distance) C4'-P energy: -42.138 bonds (distance) P-C4' energy: -39.810 flat angles C4'-P-C4' energy: -45.933 flat angles P-C4'-P energy: -27.535 tors. eta vs tors. theta energy: -64.378 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: 5 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -680.468889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.468889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.817572 (E_RNA) where: Base-Base interactions energy: -476.962 where: short stacking energy: -205.469 Base-Backbone interact. energy: -0.047 local terms energy: -203.808295 where: bonds (distance) C4'-P energy: -33.992 bonds (distance) P-C4' energy: -38.720 flat angles C4'-P-C4' energy: -37.581 flat angles P-C4'-P energy: -31.819 tors. eta vs tors. theta energy: -61.696 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -676.183883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.183883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.256980 (E_RNA) where: Base-Base interactions energy: -471.789 where: short stacking energy: -207.725 Base-Backbone interact. energy: -2.048 local terms energy: -202.420363 where: bonds (distance) C4'-P energy: -37.484 bonds (distance) P-C4' energy: -32.283 flat angles C4'-P-C4' energy: -41.031 flat angles P-C4'-P energy: -27.522 tors. eta vs tors. theta energy: -64.101 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: 9 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -667.517683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.517683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.333692 (E_RNA) where: Base-Base interactions energy: -474.132 where: short stacking energy: -191.737 Base-Backbone interact. energy: -0.175 local terms energy: -194.026887 where: bonds (distance) C4'-P energy: -31.583 bonds (distance) P-C4' energy: -41.380 flat angles C4'-P-C4' energy: -31.960 flat angles P-C4'-P energy: -27.123 tors. eta vs tors. theta energy: -61.982 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: 93 Temperature: 1.100000 Total energy: -669.306921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.306921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.695890 (E_RNA) where: Base-Base interactions energy: -474.184 where: short stacking energy: -198.381 Base-Backbone interact. energy: -0.102 local terms energy: -195.409785 where: bonds (distance) C4'-P energy: -30.140 bonds (distance) P-C4' energy: -29.397 flat angles C4'-P-C4' energy: -40.830 flat angles P-C4'-P energy: -30.742 tors. eta vs tors. theta energy: -64.301 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: 2 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -639.998908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.998908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.808940 (E_RNA) where: Base-Base interactions energy: -454.627 where: short stacking energy: -189.315 Base-Backbone interact. energy: 0.260 local terms energy: -186.441336 where: bonds (distance) C4'-P energy: -23.428 bonds (distance) P-C4' energy: -34.633 flat angles C4'-P-C4' energy: -42.960 flat angles P-C4'-P energy: -30.278 tors. eta vs tors. theta energy: -55.143 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: 93 Temperature: 1.200000 Total energy: -611.990014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.990014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.280015 (E_RNA) where: Base-Base interactions energy: -438.856 where: short stacking energy: -178.766 Base-Backbone interact. energy: -0.366 local terms energy: -173.057877 where: bonds (distance) C4'-P energy: -36.378 bonds (distance) P-C4' energy: -38.223 flat angles C4'-P-C4' energy: -33.348 flat angles P-C4'-P energy: -15.462 tors. eta vs tors. theta energy: -49.647 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: 6 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -622.803076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.803076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.158176 (E_RNA) where: Base-Base interactions energy: -447.477 where: short stacking energy: -172.523 Base-Backbone interact. energy: -0.072 local terms energy: -176.609327 where: bonds (distance) C4'-P energy: -23.085 bonds (distance) P-C4' energy: -37.359 flat angles C4'-P-C4' energy: -36.647 flat angles P-C4'-P energy: -27.038 tors. eta vs tors. theta energy: -52.481 Dist. restrs. and SS energy: 1.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -554.813467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.813467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.243435 (E_RNA) where: Base-Base interactions energy: -389.761 where: short stacking energy: -161.337 Base-Backbone interact. energy: 0.637 local terms energy: -166.119943 where: bonds (distance) C4'-P energy: -23.677 bonds (distance) P-C4' energy: -36.500 flat angles C4'-P-C4' energy: -39.426 flat angles P-C4'-P energy: -18.229 tors. eta vs tors. theta energy: -48.288 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: 3 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -547.656599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.656599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.941406 (E_RNA) where: Base-Base interactions energy: -386.020 where: short stacking energy: -153.170 Base-Backbone interact. energy: -0.432 local terms energy: -161.488913 where: bonds (distance) C4'-P energy: -31.536 bonds (distance) P-C4' energy: -30.543 flat angles C4'-P-C4' energy: -31.316 flat angles P-C4'-P energy: -24.986 tors. eta vs tors. theta energy: -43.108 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -710.595118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.595118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.806628 (E_RNA) where: Base-Base interactions energy: -485.375 where: short stacking energy: -203.557 Base-Backbone interact. energy: -0.003 local terms energy: -225.429039 where: bonds (distance) C4'-P energy: -40.348 bonds (distance) P-C4' energy: -42.028 flat angles C4'-P-C4' energy: -43.594 flat angles P-C4'-P energy: -33.545 tors. eta vs tors. theta energy: -65.914 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: 5 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -684.713263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.713263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.855942 (E_RNA) where: Base-Base interactions energy: -477.188 where: short stacking energy: -202.904 Base-Backbone interact. energy: -0.043 local terms energy: -207.624303 where: bonds (distance) C4'-P energy: -40.845 bonds (distance) P-C4' energy: -37.647 flat angles C4'-P-C4' energy: -35.451 flat angles P-C4'-P energy: -32.995 tors. eta vs tors. theta energy: -60.687 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: 94 Temperature: 1.000000 Total energy: -672.243624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.243624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.446627 (E_RNA) where: Base-Base interactions energy: -477.114 where: short stacking energy: -199.265 Base-Backbone interact. energy: -0.013 local terms energy: -195.319750 where: bonds (distance) C4'-P energy: -36.104 bonds (distance) P-C4' energy: -26.957 flat angles C4'-P-C4' energy: -42.975 flat angles P-C4'-P energy: -28.320 tors. eta vs tors. theta energy: -60.964 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: 7 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -669.970473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.970473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.292396 (E_RNA) where: Base-Base interactions energy: -468.192 where: short stacking energy: -186.865 Base-Backbone interact. energy: -0.045 local terms energy: -202.054841 where: bonds (distance) C4'-P energy: -32.511 bonds (distance) P-C4' energy: -31.997 flat angles C4'-P-C4' energy: -44.140 flat angles P-C4'-P energy: -33.908 tors. eta vs tors. theta energy: -59.499 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: 2 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -650.386724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.386724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.918093 (E_RNA) where: Base-Base interactions energy: -456.823 where: short stacking energy: -182.518 Base-Backbone interact. energy: -0.090 local terms energy: -194.004813 where: bonds (distance) C4'-P energy: -29.009 bonds (distance) P-C4' energy: -43.988 flat angles C4'-P-C4' energy: -33.707 flat angles P-C4'-P energy: -28.974 tors. eta vs tors. theta energy: -58.326 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -663.853850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.853850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.372720 (E_RNA) where: Base-Base interactions energy: -468.632 where: short stacking energy: -182.906 Base-Backbone interact. energy: -0.045 local terms energy: -195.694966 where: bonds (distance) C4'-P energy: -36.880 bonds (distance) P-C4' energy: -45.373 flat angles C4'-P-C4' energy: -36.044 flat angles P-C4'-P energy: -23.570 tors. eta vs tors. theta energy: -53.827 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: 7, replica: 6 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -633.043726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.043726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.223001 (E_RNA) where: Base-Base interactions energy: -455.992 where: short stacking energy: -184.300 Base-Backbone interact. energy: -0.217 local terms energy: -177.014527 where: bonds (distance) C4'-P energy: -33.253 bonds (distance) P-C4' energy: -26.407 flat angles C4'-P-C4' energy: -37.776 flat angles P-C4'-P energy: -24.073 tors. eta vs tors. theta energy: -55.505 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -597.383542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.383542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.001676 (E_RNA) where: Base-Base interactions energy: -428.557 where: short stacking energy: -176.842 Base-Backbone interact. energy: -0.017 local terms energy: -169.427751 where: bonds (distance) C4'-P energy: -29.324 bonds (distance) P-C4' energy: -41.336 flat angles C4'-P-C4' energy: -32.022 flat angles P-C4'-P energy: -15.728 tors. eta vs tors. theta energy: -51.017 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -577.483746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.483746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.656220 (E_RNA) where: Base-Base interactions energy: -407.745 where: short stacking energy: -149.034 Base-Backbone interact. energy: -0.320 local terms energy: -169.591282 where: bonds (distance) C4'-P energy: -29.758 bonds (distance) P-C4' energy: -25.245 flat angles C4'-P-C4' energy: -43.562 flat angles P-C4'-P energy: -25.498 tors. eta vs tors. theta energy: -45.529 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: 10, replica: 10 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -566.420944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.420944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.636645 (E_RNA) where: Base-Base interactions energy: -408.907 where: short stacking energy: -155.455 Base-Backbone interact. energy: -1.244 local terms energy: -156.485478 where: bonds (distance) C4'-P energy: -35.084 bonds (distance) P-C4' energy: -32.465 flat angles C4'-P-C4' energy: -32.915 flat angles P-C4'-P energy: -11.691 tors. eta vs tors. theta energy: -44.331 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: 1, replica: 1 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -701.313892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.313892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.725377 (E_RNA) where: Base-Base interactions energy: -486.537 where: short stacking energy: -201.581 Base-Backbone interact. energy: -0.002 local terms energy: -215.186294 where: bonds (distance) C4'-P energy: -36.612 bonds (distance) P-C4' energy: -38.939 flat angles C4'-P-C4' energy: -41.424 flat angles P-C4'-P energy: -33.232 tors. eta vs tors. theta energy: -64.979 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: 9 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -696.257588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.257588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.342083 (E_RNA) where: Base-Base interactions energy: -484.249 where: short stacking energy: -207.700 Base-Backbone interact. energy: -0.004 local terms energy: -212.089451 where: bonds (distance) C4'-P energy: -37.134 bonds (distance) P-C4' energy: -33.684 flat angles C4'-P-C4' energy: -42.305 flat angles P-C4'-P energy: -33.288 tors. eta vs tors. theta energy: -65.679 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: 3, replica: 5 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -679.867248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.867248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.344973 (E_RNA) where: Base-Base interactions energy: -471.982 where: short stacking energy: -199.052 Base-Backbone interact. energy: 1.268 local terms energy: -209.630485 where: bonds (distance) C4'-P energy: -36.130 bonds (distance) P-C4' energy: -42.108 flat angles C4'-P-C4' energy: -34.601 flat angles P-C4'-P energy: -33.087 tors. eta vs tors. theta energy: -63.705 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -661.710666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.710666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.882234 (E_RNA) where: Base-Base interactions energy: -463.779 where: short stacking energy: -201.093 Base-Backbone interact. energy: -0.005 local terms energy: -198.098107 where: bonds (distance) C4'-P energy: -32.702 bonds (distance) P-C4' energy: -38.528 flat angles C4'-P-C4' energy: -39.411 flat angles P-C4'-P energy: -23.678 tors. eta vs tors. theta energy: -63.778 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: 95 Temperature: 1.100000 Total energy: -661.184610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.184610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.091445 (E_RNA) where: Base-Base interactions energy: -457.989 where: short stacking energy: -192.744 Base-Backbone interact. energy: -0.164 local terms energy: -203.937882 where: bonds (distance) C4'-P energy: -31.399 bonds (distance) P-C4' energy: -37.096 flat angles C4'-P-C4' energy: -44.165 flat angles P-C4'-P energy: -30.220 tors. eta vs tors. theta energy: -61.057 Dist. restrs. and SS energy: 0.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -638.202676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.202676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.497226 (E_RNA) where: Base-Base interactions energy: -449.114 where: short stacking energy: -178.473 Base-Backbone interact. energy: -3.206 local terms energy: -189.176589 where: bonds (distance) C4'-P energy: -29.421 bonds (distance) P-C4' energy: -37.556 flat angles C4'-P-C4' energy: -37.831 flat angles P-C4'-P energy: -28.458 tors. eta vs tors. theta energy: -55.911 Dist. restrs. and SS energy: 3.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -628.381937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.381937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.611189 (E_RNA) where: Base-Base interactions energy: -448.494 where: short stacking energy: -179.387 Base-Backbone interact. energy: -0.157 local terms energy: -179.960326 where: bonds (distance) C4'-P energy: -32.655 bonds (distance) P-C4' energy: -34.371 flat angles C4'-P-C4' energy: -39.024 flat angles P-C4'-P energy: -16.033 tors. eta vs tors. theta energy: -57.878 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: 8, replica: 3 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -607.810652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.810652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.350689 (E_RNA) where: Base-Base interactions energy: -431.380 where: short stacking energy: -175.694 Base-Backbone interact. energy: -0.232 local terms energy: -176.739157 where: bonds (distance) C4'-P energy: -25.952 bonds (distance) P-C4' energy: -33.441 flat angles C4'-P-C4' energy: -37.369 flat angles P-C4'-P energy: -29.681 tors. eta vs tors. theta energy: -50.295 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: 9, replica: 4 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -583.776187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.776187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.139835 (E_RNA) where: Base-Base interactions energy: -421.195 where: short stacking energy: -182.737 Base-Backbone interact. energy: -0.034 local terms energy: -163.910864 where: bonds (distance) C4'-P energy: -24.265 bonds (distance) P-C4' energy: -31.575 flat angles C4'-P-C4' energy: -34.648 flat angles P-C4'-P energy: -18.351 tors. eta vs tors. theta energy: -55.073 Dist. restrs. and SS energy: 1.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -560.203195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.203195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.599597 (E_RNA) where: Base-Base interactions energy: -409.763 where: short stacking energy: -158.736 Base-Backbone interact. energy: -0.157 local terms energy: -150.679652 where: bonds (distance) C4'-P energy: -19.890 bonds (distance) P-C4' energy: -31.732 flat angles C4'-P-C4' energy: -32.710 flat angles P-C4'-P energy: -24.464 tors. eta vs tors. theta energy: -41.883 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: 1 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -708.094750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.094750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.893054 (E_RNA) where: Base-Base interactions energy: -507.116 where: short stacking energy: -203.832 Base-Backbone interact. energy: -0.194 local terms energy: -202.583193 where: bonds (distance) C4'-P energy: -35.417 bonds (distance) P-C4' energy: -28.541 flat angles C4'-P-C4' energy: -43.970 flat angles P-C4'-P energy: -29.850 tors. eta vs tors. theta energy: -64.805 Dist. restrs. and SS energy: 1.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -700.706263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.706263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.893008 (E_RNA) where: Base-Base interactions energy: -488.649 where: short stacking energy: -213.416 Base-Backbone interact. energy: -0.357 local terms energy: -211.886791 where: bonds (distance) C4'-P energy: -31.818 bonds (distance) P-C4' energy: -39.360 flat angles C4'-P-C4' energy: -41.033 flat angles P-C4'-P energy: -33.201 tors. eta vs tors. theta energy: -66.475 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: 7 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -687.171468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.171468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.470856 (E_RNA) where: Base-Base interactions energy: -482.486 where: short stacking energy: -206.244 Base-Backbone interact. energy: -0.178 local terms energy: -204.806929 where: bonds (distance) C4'-P energy: -37.588 bonds (distance) P-C4' energy: -35.432 flat angles C4'-P-C4' energy: -38.248 flat angles P-C4'-P energy: -31.961 tors. eta vs tors. theta energy: -61.578 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: 4, replica: 5 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -660.552553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.552553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.688343 (E_RNA) where: Base-Base interactions energy: -461.186 where: short stacking energy: -196.134 Base-Backbone interact. energy: -0.296 local terms energy: -199.206580 where: bonds (distance) C4'-P energy: -33.461 bonds (distance) P-C4' energy: -33.275 flat angles C4'-P-C4' energy: -44.590 flat angles P-C4'-P energy: -27.413 tors. eta vs tors. theta energy: -60.468 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: 2 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -675.595659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.595659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.755446 (E_RNA) where: Base-Base interactions energy: -482.938 where: short stacking energy: -191.657 Base-Backbone interact. energy: -0.385 local terms energy: -192.431922 where: bonds (distance) C4'-P energy: -28.279 bonds (distance) P-C4' energy: -31.334 flat angles C4'-P-C4' energy: -40.705 flat angles P-C4'-P energy: -25.894 tors. eta vs tors. theta energy: -66.220 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: 8 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -633.184480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.184480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.770808 (E_RNA) where: Base-Base interactions energy: -454.150 where: short stacking energy: -183.419 Base-Backbone interact. energy: -0.178 local terms energy: -179.442450 where: bonds (distance) C4'-P energy: -35.969 bonds (distance) P-C4' energy: -31.023 flat angles C4'-P-C4' energy: -36.024 flat angles P-C4'-P energy: -23.464 tors. eta vs tors. theta energy: -52.963 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: 7, replica: 6 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -640.937708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.937708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.280518 (E_RNA) where: Base-Base interactions energy: -453.204 where: short stacking energy: -179.229 Base-Backbone interact. energy: -0.356 local terms energy: -187.720541 where: bonds (distance) C4'-P energy: -34.409 bonds (distance) P-C4' energy: -35.774 flat angles C4'-P-C4' energy: -34.348 flat angles P-C4'-P energy: -24.003 tors. eta vs tors. theta energy: -59.185 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -593.637716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.637716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.321592 (E_RNA) where: Base-Base interactions energy: -417.977 where: short stacking energy: -174.093 Base-Backbone interact. energy: -0.570 local terms energy: -175.774483 where: bonds (distance) C4'-P energy: -33.559 bonds (distance) P-C4' energy: -30.368 flat angles C4'-P-C4' energy: -33.097 flat angles P-C4'-P energy: -26.748 tors. eta vs tors. theta energy: -52.002 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: 9, replica: 10 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -590.764254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.764254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.427842 (E_RNA) where: Base-Base interactions energy: -424.920 where: short stacking energy: -165.888 Base-Backbone interact. energy: -0.481 local terms energy: -166.026206 where: bonds (distance) C4'-P energy: -29.397 bonds (distance) P-C4' energy: -28.428 flat angles C4'-P-C4' energy: -34.986 flat angles P-C4'-P energy: -23.829 tors. eta vs tors. theta energy: -49.387 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: 4 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -579.017901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.017901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.659729 (E_RNA) where: Base-Base interactions energy: -405.830 where: short stacking energy: -165.512 Base-Backbone interact. energy: 0.018 local terms energy: -173.848155 where: bonds (distance) C4'-P energy: -30.203 bonds (distance) P-C4' energy: -31.634 flat angles C4'-P-C4' energy: -35.718 flat angles P-C4'-P energy: -27.328 tors. eta vs tors. theta energy: -48.965 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -713.241258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.241258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.697435 (E_RNA) where: Base-Base interactions energy: -494.326 where: short stacking energy: -211.876 Base-Backbone interact. energy: -0.013 local terms energy: -220.358558 where: bonds (distance) C4'-P energy: -38.201 bonds (distance) P-C4' energy: -39.850 flat angles C4'-P-C4' energy: -45.089 flat angles P-C4'-P energy: -31.518 tors. eta vs tors. theta energy: -65.702 Dist. restrs. and SS energy: 1.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -702.779714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.779714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.465382 (E_RNA) where: Base-Base interactions energy: -492.293 where: short stacking energy: -204.536 Base-Backbone interact. energy: -0.126 local terms energy: -211.046126 where: bonds (distance) C4'-P energy: -34.029 bonds (distance) P-C4' energy: -35.880 flat angles C4'-P-C4' energy: -44.516 flat angles P-C4'-P energy: -30.374 tors. eta vs tors. theta energy: -66.246 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -677.425012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.425012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.395718 (E_RNA) where: Base-Base interactions energy: -474.282 where: short stacking energy: -199.735 Base-Backbone interact. energy: -0.007 local terms energy: -205.107411 where: bonds (distance) C4'-P energy: -28.447 bonds (distance) P-C4' energy: -32.378 flat angles C4'-P-C4' energy: -48.158 flat angles P-C4'-P energy: -31.181 tors. eta vs tors. theta energy: -64.943 Dist. restrs. and SS energy: 1.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -666.226931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.226931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.831159 (E_RNA) where: Base-Base interactions energy: -465.051 where: short stacking energy: -188.157 Base-Backbone interact. energy: -0.936 local terms energy: -200.844122 where: bonds (distance) C4'-P energy: -31.009 bonds (distance) P-C4' energy: -36.000 flat angles C4'-P-C4' energy: -39.661 flat angles P-C4'-P energy: -30.845 tors. eta vs tors. theta energy: -63.328 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -649.567528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.567528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.799904 (E_RNA) where: Base-Base interactions energy: -463.966 where: short stacking energy: -205.119 Base-Backbone interact. energy: -0.327 local terms energy: -185.507029 where: bonds (distance) C4'-P energy: -31.134 bonds (distance) P-C4' energy: -26.969 flat angles C4'-P-C4' energy: -33.788 flat angles P-C4'-P energy: -31.493 tors. eta vs tors. theta energy: -62.123 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: 6 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -638.176061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.176061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.198624 (E_RNA) where: Base-Base interactions energy: -451.896 where: short stacking energy: -184.501 Base-Backbone interact. energy: -0.359 local terms energy: -185.943799 where: bonds (distance) C4'-P energy: -24.998 bonds (distance) P-C4' energy: -32.112 flat angles C4'-P-C4' energy: -42.425 flat angles P-C4'-P energy: -31.996 tors. eta vs tors. theta energy: -54.412 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -626.955041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.955041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.118678 (E_RNA) where: Base-Base interactions energy: -436.542 where: short stacking energy: -179.683 Base-Backbone interact. energy: -0.961 local terms energy: -189.615705 where: bonds (distance) C4'-P energy: -35.799 bonds (distance) P-C4' energy: -37.411 flat angles C4'-P-C4' energy: -31.202 flat angles P-C4'-P energy: -26.716 tors. eta vs tors. theta energy: -58.488 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: 8, replica: 10 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -618.210115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.210115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.191151 (E_RNA) where: Base-Base interactions energy: -440.234 where: short stacking energy: -173.237 Base-Backbone interact. energy: -0.073 local terms energy: -178.884290 where: bonds (distance) C4'-P energy: -37.040 bonds (distance) P-C4' energy: -25.345 flat angles C4'-P-C4' energy: -37.104 flat angles P-C4'-P energy: -24.473 tors. eta vs tors. theta energy: -54.922 Dist. restrs. and SS energy: 0.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -604.460012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.460012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.748584 (E_RNA) where: Base-Base interactions energy: -421.892 where: short stacking energy: -172.609 Base-Backbone interact. energy: -0.104 local terms energy: -182.752463 where: bonds (distance) C4'-P energy: -33.626 bonds (distance) P-C4' energy: -28.002 flat angles C4'-P-C4' energy: -39.591 flat angles P-C4'-P energy: -27.964 tors. eta vs tors. theta energy: -53.569 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: 10, replica: 4 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -556.781778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.781778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.497041 (E_RNA) where: Base-Base interactions energy: -387.852 where: short stacking energy: -152.367 Base-Backbone interact. energy: 0.477 local terms energy: -170.121566 where: bonds (distance) C4'-P energy: -36.470 bonds (distance) P-C4' energy: -38.480 flat angles C4'-P-C4' energy: -30.394 flat angles P-C4'-P energy: -20.140 tors. eta vs tors. theta energy: -44.637 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: 1, replica: 1 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -707.193521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.193521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.288633 (E_RNA) where: Base-Base interactions energy: -493.894 where: short stacking energy: -202.757 Base-Backbone interact. energy: -0.086 local terms energy: -213.308574 where: bonds (distance) C4'-P energy: -39.207 bonds (distance) P-C4' energy: -35.665 flat angles C4'-P-C4' energy: -43.603 flat angles P-C4'-P energy: -35.237 tors. eta vs tors. theta energy: -59.597 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -700.686379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.686379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.422116 (E_RNA) where: Base-Base interactions energy: -486.573 where: short stacking energy: -213.645 Base-Backbone interact. energy: -1.394 local terms energy: -213.454675 where: bonds (distance) C4'-P energy: -32.876 bonds (distance) P-C4' energy: -40.881 flat angles C4'-P-C4' energy: -40.851 flat angles P-C4'-P energy: -32.716 tors. eta vs tors. theta energy: -66.130 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -675.966901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.966901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.290904 (E_RNA) where: Base-Base interactions energy: -479.247 where: short stacking energy: -204.050 Base-Backbone interact. energy: 0.780 local terms energy: -197.824258 where: bonds (distance) C4'-P energy: -36.949 bonds (distance) P-C4' energy: -35.603 flat angles C4'-P-C4' energy: -41.594 flat angles P-C4'-P energy: -21.456 tors. eta vs tors. theta energy: -62.222 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -670.630448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.630448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.796390 (E_RNA) where: Base-Base interactions energy: -477.837 where: short stacking energy: -196.604 Base-Backbone interact. energy: -0.006 local terms energy: -192.953201 where: bonds (distance) C4'-P energy: -31.685 bonds (distance) P-C4' energy: -32.826 flat angles C4'-P-C4' energy: -38.421 flat angles P-C4'-P energy: -28.062 tors. eta vs tors. theta energy: -61.959 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: 5, replica: 6 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -649.384286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.384286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.974460 (E_RNA) where: Base-Base interactions energy: -472.767 where: short stacking energy: -189.116 Base-Backbone interact. energy: -0.416 local terms energy: -176.791755 where: bonds (distance) C4'-P energy: -29.074 bonds (distance) P-C4' energy: -29.214 flat angles C4'-P-C4' energy: -37.611 flat angles P-C4'-P energy: -24.158 tors. eta vs tors. theta energy: -56.735 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: 5 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -648.712930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.712930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.933358 (E_RNA) where: Base-Base interactions energy: -448.439 where: short stacking energy: -189.746 Base-Backbone interact. energy: -1.193 local terms energy: -199.301832 where: bonds (distance) C4'-P energy: -36.868 bonds (distance) P-C4' energy: -30.100 flat angles C4'-P-C4' energy: -35.357 flat angles P-C4'-P energy: -35.411 tors. eta vs tors. theta energy: -61.565 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -644.149526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.149526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.276945 (E_RNA) where: Base-Base interactions energy: -453.039 where: short stacking energy: -179.275 Base-Backbone interact. energy: -0.045 local terms energy: -191.192953 where: bonds (distance) C4'-P energy: -35.638 bonds (distance) P-C4' energy: -29.653 flat angles C4'-P-C4' energy: -39.824 flat angles P-C4'-P energy: -31.451 tors. eta vs tors. theta energy: -54.628 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: 98 Temperature: 1.250000 Total energy: -625.966876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.966876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.549659 (E_RNA) where: Base-Base interactions energy: -453.159 where: short stacking energy: -180.102 Base-Backbone interact. energy: -0.236 local terms energy: -173.155159 where: bonds (distance) C4'-P energy: -24.124 bonds (distance) P-C4' energy: -32.184 flat angles C4'-P-C4' energy: -37.895 flat angles P-C4'-P energy: -22.311 tors. eta vs tors. theta energy: -56.641 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: 3 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -644.286595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.286595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.210965 (E_RNA) where: Base-Base interactions energy: -452.868 where: short stacking energy: -198.918 Base-Backbone interact. energy: -0.026 local terms energy: -192.316609 where: bonds (distance) C4'-P energy: -34.197 bonds (distance) P-C4' energy: -29.561 flat angles C4'-P-C4' energy: -36.463 flat angles P-C4'-P energy: -28.422 tors. eta vs tors. theta energy: -63.674 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: 10, replica: 4 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -579.892712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.892712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.666839 (E_RNA) where: Base-Base interactions energy: -406.630 where: short stacking energy: -156.943 Base-Backbone interact. energy: 1.535 local terms energy: -175.572033 where: bonds (distance) C4'-P energy: -29.501 bonds (distance) P-C4' energy: -33.007 flat angles C4'-P-C4' energy: -37.302 flat angles P-C4'-P energy: -25.278 tors. eta vs tors. theta energy: -50.484 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: 1, replica: 1 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -705.042889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.042889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.136150 (E_RNA) where: Base-Base interactions energy: -489.281 where: short stacking energy: -202.490 Base-Backbone interact. energy: 0.189 local terms energy: -217.044277 where: bonds (distance) C4'-P energy: -31.779 bonds (distance) P-C4' energy: -42.023 flat angles C4'-P-C4' energy: -44.032 flat angles P-C4'-P energy: -36.451 tors. eta vs tors. theta energy: -62.760 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: 2, replica: 9 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -700.902434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.902434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.005576 (E_RNA) where: Base-Base interactions energy: -483.160 where: short stacking energy: -198.515 Base-Backbone interact. energy: -0.059 local terms energy: -217.786133 where: bonds (distance) C4'-P energy: -37.512 bonds (distance) P-C4' energy: -38.559 flat angles C4'-P-C4' energy: -44.231 flat angles P-C4'-P energy: -30.268 tors. eta vs tors. theta energy: -67.216 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: 3, replica: 2 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -667.062410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.062410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.259110 (E_RNA) where: Base-Base interactions energy: -456.024 where: short stacking energy: -184.739 Base-Backbone interact. energy: -0.657 local terms energy: -210.578077 where: bonds (distance) C4'-P energy: -36.516 bonds (distance) P-C4' energy: -42.438 flat angles C4'-P-C4' energy: -43.816 flat angles P-C4'-P energy: -27.809 tors. eta vs tors. theta energy: -59.999 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: 6 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -632.472527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.472527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.880835 (E_RNA) where: Base-Base interactions energy: -446.266 where: short stacking energy: -179.171 Base-Backbone interact. energy: -0.525 local terms energy: -186.089901 where: bonds (distance) C4'-P energy: -22.920 bonds (distance) P-C4' energy: -38.303 flat angles C4'-P-C4' energy: -37.600 flat angles P-C4'-P energy: -36.810 tors. eta vs tors. theta energy: -50.457 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: 7 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -665.627317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.627317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.942153 (E_RNA) where: Base-Base interactions energy: -454.788 where: short stacking energy: -179.867 Base-Backbone interact. energy: 2.169 local terms energy: -213.323277 where: bonds (distance) C4'-P energy: -35.426 bonds (distance) P-C4' energy: -40.667 flat angles C4'-P-C4' energy: -41.202 flat angles P-C4'-P energy: -31.089 tors. eta vs tors. theta energy: -64.939 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -630.182005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.182005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.347803 (E_RNA) where: Base-Base interactions energy: -454.431 where: short stacking energy: -190.513 Base-Backbone interact. energy: 1.899 local terms energy: -178.816177 where: bonds (distance) C4'-P energy: -28.902 bonds (distance) P-C4' energy: -29.274 flat angles C4'-P-C4' energy: -39.193 flat angles P-C4'-P energy: -24.575 tors. eta vs tors. theta energy: -56.871 Dist. restrs. and SS energy: 1.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -630.532172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.532172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.243706 (E_RNA) where: Base-Base interactions energy: -446.865 where: short stacking energy: -192.431 Base-Backbone interact. energy: -0.005 local terms energy: -184.374324 where: bonds (distance) C4'-P energy: -34.093 bonds (distance) P-C4' energy: -25.162 flat angles C4'-P-C4' energy: -38.844 flat angles P-C4'-P energy: -24.248 tors. eta vs tors. theta energy: -62.028 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -598.713583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.713583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.173555 (E_RNA) where: Base-Base interactions energy: -437.257 where: short stacking energy: -174.939 Base-Backbone interact. energy: 0.153 local terms energy: -162.070056 where: bonds (distance) C4'-P energy: -23.663 bonds (distance) P-C4' energy: -32.866 flat angles C4'-P-C4' energy: -36.913 flat angles P-C4'-P energy: -14.633 tors. eta vs tors. theta energy: -53.995 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: 3 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -586.677919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.677919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.062209 (E_RNA) where: Base-Base interactions energy: -419.899 where: short stacking energy: -167.762 Base-Backbone interact. energy: -0.621 local terms energy: -166.541805 where: bonds (distance) C4'-P energy: -30.468 bonds (distance) P-C4' energy: -32.297 flat angles C4'-P-C4' energy: -32.875 flat angles P-C4'-P energy: -19.947 tors. eta vs tors. theta energy: -50.954 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: 4 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -581.047842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.047842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.279078 (E_RNA) where: Base-Base interactions energy: -424.533 where: short stacking energy: -172.358 Base-Backbone interact. energy: -0.585 local terms energy: -156.161108 where: bonds (distance) C4'-P energy: -23.425 bonds (distance) P-C4' energy: -30.501 flat angles C4'-P-C4' energy: -28.310 flat angles P-C4'-P energy: -21.616 tors. eta vs tors. theta energy: -52.310 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: 1, replica: 9 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -710.377891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.377891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.476547 (E_RNA) where: Base-Base interactions energy: -497.358 where: short stacking energy: -201.155 Base-Backbone interact. energy: -0.008 local terms energy: -213.109954 where: bonds (distance) C4'-P energy: -38.824 bonds (distance) P-C4' energy: -37.047 flat angles C4'-P-C4' energy: -41.889 flat angles P-C4'-P energy: -30.916 tors. eta vs tors. theta energy: -64.433 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: 1 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -695.638430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.638430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.106588 (E_RNA) where: Base-Base interactions energy: -484.181 where: short stacking energy: -204.098 Base-Backbone interact. energy: -0.144 local terms energy: -211.781695 where: bonds (distance) C4'-P energy: -38.937 bonds (distance) P-C4' energy: -38.811 flat angles C4'-P-C4' energy: -42.276 flat angles P-C4'-P energy: -27.803 tors. eta vs tors. theta energy: -63.955 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -672.868932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.868932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.007443 (E_RNA) where: Base-Base interactions energy: -473.825 where: short stacking energy: -198.422 Base-Backbone interact. energy: 1.108 local terms energy: -200.290444 where: bonds (distance) C4'-P energy: -36.593 bonds (distance) P-C4' energy: -37.137 flat angles C4'-P-C4' energy: -46.160 flat angles P-C4'-P energy: -23.687 tors. eta vs tors. theta energy: -56.713 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: 4, replica: 6 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -665.869381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.869381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.651785 (E_RNA) where: Base-Base interactions energy: -474.096 where: short stacking energy: -200.145 Base-Backbone interact. energy: -0.083 local terms energy: -192.472539 where: bonds (distance) C4'-P energy: -35.052 bonds (distance) P-C4' energy: -32.813 flat angles C4'-P-C4' energy: -35.652 flat angles P-C4'-P energy: -28.420 tors. eta vs tors. theta energy: -60.536 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -648.684760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.684760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.919906 (E_RNA) where: Base-Base interactions energy: -447.178 where: short stacking energy: -186.257 Base-Backbone interact. energy: -0.180 local terms energy: -201.561972 where: bonds (distance) C4'-P energy: -29.726 bonds (distance) P-C4' energy: -40.328 flat angles C4'-P-C4' energy: -44.005 flat angles P-C4'-P energy: -24.506 tors. eta vs tors. theta energy: -62.996 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: 5 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -622.465922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.465922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.785544 (E_RNA) where: Base-Base interactions energy: -450.817 where: short stacking energy: -184.984 Base-Backbone interact. energy: 0.096 local terms energy: -172.064277 where: bonds (distance) C4'-P energy: -32.563 bonds (distance) P-C4' energy: -31.031 flat angles C4'-P-C4' energy: -35.424 flat angles P-C4'-P energy: -16.297 tors. eta vs tors. theta energy: -56.749 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: 8 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -631.162779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.162779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.317691 (E_RNA) where: Base-Base interactions energy: -440.094 where: short stacking energy: -183.468 Base-Backbone interact. energy: -0.021 local terms energy: -192.202372 where: bonds (distance) C4'-P energy: -32.612 bonds (distance) P-C4' energy: -34.551 flat angles C4'-P-C4' energy: -36.228 flat angles P-C4'-P energy: -33.173 tors. eta vs tors. theta energy: -55.638 Dist. restrs. and SS energy: 1.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -619.438102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.438102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.185533 (E_RNA) where: Base-Base interactions energy: -448.275 where: short stacking energy: -173.729 Base-Backbone interact. energy: -0.209 local terms energy: -171.701948 where: bonds (distance) C4'-P energy: -25.234 bonds (distance) P-C4' energy: -35.941 flat angles C4'-P-C4' energy: -36.180 flat angles P-C4'-P energy: -26.164 tors. eta vs tors. theta energy: -48.183 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: 100 Temperature: 1.300000 Total energy: -610.185321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.185321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.464402 (E_RNA) where: Base-Base interactions energy: -432.410 where: short stacking energy: -173.096 Base-Backbone interact. energy: -0.676 local terms energy: -177.378404 where: bonds (distance) C4'-P energy: -28.270 bonds (distance) P-C4' energy: -25.931 flat angles C4'-P-C4' energy: -43.106 flat angles P-C4'-P energy: -24.439 tors. eta vs tors. theta energy: -55.633 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: 3 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -561.333360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.333360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.158627 (E_RNA) where: Base-Base interactions energy: -389.488 where: short stacking energy: -163.088 Base-Backbone interact. energy: -0.490 local terms energy: -172.180405 where: bonds (distance) C4'-P energy: -32.218 bonds (distance) P-C4' energy: -27.056 flat angles C4'-P-C4' energy: -36.513 flat angles P-C4'-P energy: -29.407 tors. eta vs tors. theta energy: -46.987 Dist. restrs. and SS energy: 0.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -720.226975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.226975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.740694 (E_RNA) where: Base-Base interactions energy: -502.113 where: short stacking energy: -215.133 Base-Backbone interact. energy: -0.092 local terms energy: -218.535821 where: bonds (distance) C4'-P energy: -34.442 bonds (distance) P-C4' energy: -44.341 flat angles C4'-P-C4' energy: -46.267 flat angles P-C4'-P energy: -29.118 tors. eta vs tors. theta energy: -64.369 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -692.581869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.581869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.815405 (E_RNA) where: Base-Base interactions energy: -484.865 where: short stacking energy: -206.704 Base-Backbone interact. energy: -0.375 local terms energy: -207.575770 where: bonds (distance) C4'-P energy: -34.967 bonds (distance) P-C4' energy: -35.612 flat angles C4'-P-C4' energy: -39.114 flat angles P-C4'-P energy: -32.566 tors. eta vs tors. theta energy: -65.318 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: 2 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -674.632426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.632426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.740264 (E_RNA) where: Base-Base interactions energy: -497.492 where: short stacking energy: -193.543 Base-Backbone interact. energy: -0.063 local terms energy: -177.184839 where: bonds (distance) C4'-P energy: -27.442 bonds (distance) P-C4' energy: -24.193 flat angles C4'-P-C4' energy: -43.909 flat angles P-C4'-P energy: -22.977 tors. eta vs tors. theta energy: -58.664 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -675.553292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.553292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.037853 (E_RNA) where: Base-Base interactions energy: -477.077 where: short stacking energy: -190.555 Base-Backbone interact. energy: -0.079 local terms energy: -198.881287 where: bonds (distance) C4'-P energy: -35.861 bonds (distance) P-C4' energy: -39.471 flat angles C4'-P-C4' energy: -37.451 flat angles P-C4'-P energy: -27.164 tors. eta vs tors. theta energy: -58.934 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: 6 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -657.153263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.153263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.670593 (E_RNA) where: Base-Base interactions energy: -473.882 where: short stacking energy: -187.992 Base-Backbone interact. energy: -0.210 local terms energy: -183.578957 where: bonds (distance) C4'-P energy: -25.245 bonds (distance) P-C4' energy: -38.327 flat angles C4'-P-C4' energy: -34.308 flat angles P-C4'-P energy: -27.409 tors. eta vs tors. theta energy: -58.292 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -631.164142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.164142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.386393 (E_RNA) where: Base-Base interactions energy: -441.475 where: short stacking energy: -171.387 Base-Backbone interact. energy: -0.230 local terms energy: -189.681375 where: bonds (distance) C4'-P energy: -39.547 bonds (distance) P-C4' energy: -29.680 flat angles C4'-P-C4' energy: -36.699 flat angles P-C4'-P energy: -26.252 tors. eta vs tors. theta energy: -57.503 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: 5 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -598.405472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.405472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.652914 (E_RNA) where: Base-Base interactions energy: -421.223 where: short stacking energy: -164.388 Base-Backbone interact. energy: -0.051 local terms energy: -177.378219 where: bonds (distance) C4'-P energy: -28.525 bonds (distance) P-C4' energy: -34.008 flat angles C4'-P-C4' energy: -36.929 flat angles P-C4'-P energy: -27.957 tors. eta vs tors. theta energy: -49.959 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: 8, replica: 4 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -608.559005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.559005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.990803 (E_RNA) where: Base-Base interactions energy: -450.098 where: short stacking energy: -191.697 Base-Backbone interact. energy: -0.076 local terms energy: -158.817320 where: bonds (distance) C4'-P energy: -27.830 bonds (distance) P-C4' energy: -20.212 flat angles C4'-P-C4' energy: -35.821 flat angles P-C4'-P energy: -18.130 tors. eta vs tors. theta energy: -56.824 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: 10 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -590.356960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.356960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.805129 (E_RNA) where: Base-Base interactions energy: -412.825 where: short stacking energy: -170.569 Base-Backbone interact. energy: -0.553 local terms energy: -177.427047 where: bonds (distance) C4'-P energy: -29.327 bonds (distance) P-C4' energy: -28.118 flat angles C4'-P-C4' energy: -43.331 flat angles P-C4'-P energy: -20.484 tors. eta vs tors. theta energy: -56.168 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: 3 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -537.684495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.684495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.216503 (E_RNA) where: Base-Base interactions energy: -370.394 where: short stacking energy: -136.475 Base-Backbone interact. energy: 0.933 local terms energy: -168.755587 where: bonds (distance) C4'-P energy: -29.292 bonds (distance) P-C4' energy: -33.398 flat angles C4'-P-C4' energy: -37.320 flat angles P-C4'-P energy: -28.060 tors. eta vs tors. theta energy: -40.685 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -713.367205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.367205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.650761 (E_RNA) where: Base-Base interactions energy: -501.029 where: short stacking energy: -210.570 Base-Backbone interact. energy: -0.004 local terms energy: -213.618007 where: bonds (distance) C4'-P energy: -32.670 bonds (distance) P-C4' energy: -41.909 flat angles C4'-P-C4' energy: -44.045 flat angles P-C4'-P energy: -27.426 tors. eta vs tors. theta energy: -67.568 Dist. restrs. and SS energy: 1.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -689.954241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.954241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.234428 (E_RNA) where: Base-Base interactions energy: -486.835 where: short stacking energy: -209.481 Base-Backbone interact. energy: -0.111 local terms energy: -203.287713 where: bonds (distance) C4'-P energy: -30.139 bonds (distance) P-C4' energy: -34.529 flat angles C4'-P-C4' energy: -41.968 flat angles P-C4'-P energy: -32.274 tors. eta vs tors. theta energy: -64.377 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: 7 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -688.872974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.872974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.280788 (E_RNA) where: Base-Base interactions energy: -487.251 where: short stacking energy: -205.529 Base-Backbone interact. energy: -0.161 local terms energy: -201.869453 where: bonds (distance) C4'-P energy: -35.952 bonds (distance) P-C4' energy: -31.181 flat angles C4'-P-C4' energy: -36.212 flat angles P-C4'-P energy: -32.589 tors. eta vs tors. theta energy: -65.937 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -679.377777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.377777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.226876 (E_RNA) where: Base-Base interactions energy: -477.143 where: short stacking energy: -206.910 Base-Backbone interact. energy: -0.385 local terms energy: -202.697954 where: bonds (distance) C4'-P energy: -28.448 bonds (distance) P-C4' energy: -37.806 flat angles C4'-P-C4' energy: -42.418 flat angles P-C4'-P energy: -27.157 tors. eta vs tors. theta energy: -66.869 Dist. restrs. and SS energy: 0.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -618.258205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.258205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.543412 (E_RNA) where: Base-Base interactions energy: -435.748 where: short stacking energy: -176.893 Base-Backbone interact. energy: -0.388 local terms energy: -182.407299 where: bonds (distance) C4'-P energy: -32.029 bonds (distance) P-C4' energy: -30.515 flat angles C4'-P-C4' energy: -36.820 flat angles P-C4'-P energy: -27.244 tors. eta vs tors. theta energy: -55.799 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: 102 Temperature: 1.150000 Total energy: -656.608010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.608010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.056433 (E_RNA) where: Base-Base interactions energy: -473.766 where: short stacking energy: -195.845 Base-Backbone interact. energy: -0.017 local terms energy: -183.273153 where: bonds (distance) C4'-P energy: -23.069 bonds (distance) P-C4' energy: -36.512 flat angles C4'-P-C4' energy: -39.521 flat angles P-C4'-P energy: -21.683 tors. eta vs tors. theta energy: -62.488 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: 7, replica: 5 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -567.126851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.126851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.336120 (E_RNA) where: Base-Base interactions energy: -403.727 where: short stacking energy: -158.775 Base-Backbone interact. energy: -0.395 local terms energy: -163.214484 where: bonds (distance) C4'-P energy: -32.338 bonds (distance) P-C4' energy: -36.534 flat angles C4'-P-C4' energy: -28.475 flat angles P-C4'-P energy: -18.783 tors. eta vs tors. theta energy: -47.085 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: 8, replica: 4 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -617.659503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.659503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.076798 (E_RNA) where: Base-Base interactions energy: -437.031 where: short stacking energy: -186.002 Base-Backbone interact. energy: -0.038 local terms energy: -181.007605 where: bonds (distance) C4'-P energy: -34.365 bonds (distance) P-C4' energy: -30.678 flat angles C4'-P-C4' energy: -35.320 flat angles P-C4'-P energy: -24.211 tors. eta vs tors. theta energy: -56.433 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: 102 Temperature: 1.300000 Total energy: -612.856992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.856992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.221577 (E_RNA) where: Base-Base interactions energy: -438.511 where: short stacking energy: -174.756 Base-Backbone interact. energy: 0.275 local terms energy: -174.985382 where: bonds (distance) C4'-P energy: -36.203 bonds (distance) P-C4' energy: -26.867 flat angles C4'-P-C4' energy: -35.187 flat angles P-C4'-P energy: -21.353 tors. eta vs tors. theta energy: -55.375 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: 3 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -540.850614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.850614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.677381 (E_RNA) where: Base-Base interactions energy: -364.950 where: short stacking energy: -144.016 Base-Backbone interact. energy: -1.461 local terms energy: -175.266672 where: bonds (distance) C4'-P energy: -37.028 bonds (distance) P-C4' energy: -33.813 flat angles C4'-P-C4' energy: -36.780 flat angles P-C4'-P energy: -28.265 tors. eta vs tors. theta energy: -39.380 Dist. restrs. and SS energy: 0.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -711.379242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.379242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.092402 (E_RNA) where: Base-Base interactions energy: -503.299 where: short stacking energy: -209.288 Base-Backbone interact. energy: -0.355 local terms energy: -209.438051 where: bonds (distance) C4'-P energy: -41.694 bonds (distance) P-C4' energy: -34.444 flat angles C4'-P-C4' energy: -39.773 flat angles P-C4'-P energy: -31.626 tors. eta vs tors. theta energy: -61.901 Dist. restrs. and SS energy: 1.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -691.311882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.311882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.425639 (E_RNA) where: Base-Base interactions energy: -489.416 where: short stacking energy: -205.563 Base-Backbone interact. energy: -0.762 local terms energy: -201.247633 where: bonds (distance) C4'-P energy: -34.012 bonds (distance) P-C4' energy: -33.877 flat angles C4'-P-C4' energy: -41.571 flat angles P-C4'-P energy: -30.242 tors. eta vs tors. theta energy: -61.547 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: 3, replica: 1 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -669.296327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.296327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.313752 (E_RNA) where: Base-Base interactions energy: -468.232 where: short stacking energy: -200.223 Base-Backbone interact. energy: 0.316 local terms energy: -201.397390 where: bonds (distance) C4'-P energy: -35.357 bonds (distance) P-C4' energy: -34.007 flat angles C4'-P-C4' energy: -38.943 flat angles P-C4'-P energy: -30.573 tors. eta vs tors. theta energy: -62.518 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: 4, replica: 8 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -637.503145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.503145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.726871 (E_RNA) where: Base-Base interactions energy: -447.603 where: short stacking energy: -173.335 Base-Backbone interact. energy: -0.205 local terms energy: -189.918013 where: bonds (distance) C4'-P energy: -36.287 bonds (distance) P-C4' energy: -33.976 flat angles C4'-P-C4' energy: -37.908 flat angles P-C4'-P energy: -24.081 tors. eta vs tors. theta energy: -57.666 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: 2 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -662.091258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.091258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.606749 (E_RNA) where: Base-Base interactions energy: -467.322 where: short stacking energy: -181.847 Base-Backbone interact. energy: -0.084 local terms energy: -195.200659 where: bonds (distance) C4'-P energy: -32.681 bonds (distance) P-C4' energy: -35.984 flat angles C4'-P-C4' energy: -33.348 flat angles P-C4'-P energy: -31.040 tors. eta vs tors. theta energy: -62.148 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -644.861335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.861335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.507578 (E_RNA) where: Base-Base interactions energy: -469.296 where: short stacking energy: -190.823 Base-Backbone interact. energy: -0.234 local terms energy: -175.977918 where: bonds (distance) C4'-P energy: -20.388 bonds (distance) P-C4' energy: -33.016 flat angles C4'-P-C4' energy: -37.327 flat angles P-C4'-P energy: -26.007 tors. eta vs tors. theta energy: -59.241 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: 7, replica: 5 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -591.676853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.676853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.886858 (E_RNA) where: Base-Base interactions energy: -422.109 where: short stacking energy: -167.363 Base-Backbone interact. energy: -0.061 local terms energy: -169.716168 where: bonds (distance) C4'-P energy: -25.701 bonds (distance) P-C4' energy: -35.589 flat angles C4'-P-C4' energy: -35.273 flat angles P-C4'-P energy: -23.059 tors. eta vs tors. theta energy: -50.094 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -627.367955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.367955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.871707 (E_RNA) where: Base-Base interactions energy: -444.414 where: short stacking energy: -183.285 Base-Backbone interact. energy: -0.459 local terms energy: -182.998512 where: bonds (distance) C4'-P energy: -25.905 bonds (distance) P-C4' energy: -35.087 flat angles C4'-P-C4' energy: -39.811 flat angles P-C4'-P energy: -26.941 tors. eta vs tors. theta energy: -55.253 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: 4 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -604.251690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.251690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.132877 (E_RNA) where: Base-Base interactions energy: -431.974 where: short stacking energy: -179.312 Base-Backbone interact. energy: 0.280 local terms energy: -173.438517 where: bonds (distance) C4'-P energy: -18.431 bonds (distance) P-C4' energy: -31.470 flat angles C4'-P-C4' energy: -37.182 flat angles P-C4'-P energy: -25.862 tors. eta vs tors. theta energy: -60.494 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: 10, replica: 3 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -567.130002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.130002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.285140 (E_RNA) where: Base-Base interactions energy: -409.353 where: short stacking energy: -156.817 Base-Backbone interact. energy: 0.705 local terms energy: -159.636299 where: bonds (distance) C4'-P energy: -33.792 bonds (distance) P-C4' energy: -22.793 flat angles C4'-P-C4' energy: -34.856 flat angles P-C4'-P energy: -20.397 tors. eta vs tors. theta energy: -47.798 Dist. restrs. and SS energy: 1.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -719.653919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.653919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.994135 (E_RNA) where: Base-Base interactions energy: -503.104 where: short stacking energy: -220.329 Base-Backbone interact. energy: -1.003 local terms energy: -215.887809 where: bonds (distance) C4'-P energy: -37.943 bonds (distance) P-C4' energy: -43.889 flat angles C4'-P-C4' energy: -39.553 flat angles P-C4'-P energy: -28.767 tors. eta vs tors. theta energy: -65.736 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: 7 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -689.127633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.127633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.369957 (E_RNA) where: Base-Base interactions energy: -477.490 where: short stacking energy: -199.734 Base-Backbone interact. energy: -0.043 local terms energy: -211.837570 where: bonds (distance) C4'-P energy: -37.994 bonds (distance) P-C4' energy: -39.529 flat angles C4'-P-C4' energy: -40.649 flat angles P-C4'-P energy: -27.640 tors. eta vs tors. theta energy: -66.026 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: 1 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -693.303972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.303972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.864150 (E_RNA) where: Base-Base interactions energy: -485.773 where: short stacking energy: -207.409 Base-Backbone interact. energy: -0.267 local terms energy: -207.823912 where: bonds (distance) C4'-P energy: -32.281 bonds (distance) P-C4' energy: -33.236 flat angles C4'-P-C4' energy: -44.284 flat angles P-C4'-P energy: -33.154 tors. eta vs tors. theta energy: -64.869 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -622.060398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.060398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.337942 (E_RNA) where: Base-Base interactions energy: -440.610 where: short stacking energy: -167.402 Base-Backbone interact. energy: -0.680 local terms energy: -181.047385 where: bonds (distance) C4'-P energy: -33.767 bonds (distance) P-C4' energy: -35.667 flat angles C4'-P-C4' energy: -36.591 flat angles P-C4'-P energy: -25.738 tors. eta vs tors. theta energy: -49.285 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: 104 Temperature: 1.100000 Total energy: -653.698706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.698706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.835768 (E_RNA) where: Base-Base interactions energy: -455.944 where: short stacking energy: -187.064 Base-Backbone interact. energy: -0.310 local terms energy: -197.582262 where: bonds (distance) C4'-P energy: -39.559 bonds (distance) P-C4' energy: -38.369 flat angles C4'-P-C4' energy: -35.224 flat angles P-C4'-P energy: -30.755 tors. eta vs tors. theta energy: -53.675 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: 6 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -637.876471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.876471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.341409 (E_RNA) where: Base-Base interactions energy: -445.449 where: short stacking energy: -191.630 Base-Backbone interact. energy: 0.884 local terms energy: -195.776419 where: bonds (distance) C4'-P energy: -35.957 bonds (distance) P-C4' energy: -38.577 flat angles C4'-P-C4' energy: -40.587 flat angles P-C4'-P energy: -24.078 tors. eta vs tors. theta energy: -56.577 Dist. restrs. and SS energy: 2.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -587.229015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.229015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.763174 (E_RNA) where: Base-Base interactions energy: -410.165 where: short stacking energy: -161.799 Base-Backbone interact. energy: -0.134 local terms energy: -177.464483 where: bonds (distance) C4'-P energy: -29.143 bonds (distance) P-C4' energy: -42.000 flat angles C4'-P-C4' energy: -42.734 flat angles P-C4'-P energy: -26.060 tors. eta vs tors. theta energy: -37.527 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: 8, replica: 10 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -608.626967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.626967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.366122 (E_RNA) where: Base-Base interactions energy: -439.939 where: short stacking energy: -165.267 Base-Backbone interact. energy: -0.137 local terms energy: -169.289785 where: bonds (distance) C4'-P energy: -41.770 bonds (distance) P-C4' energy: -32.662 flat angles C4'-P-C4' energy: -27.191 flat angles P-C4'-P energy: -11.748 tors. eta vs tors. theta energy: -55.920 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: 9, replica: 3 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -571.724264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.724264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.223017 (E_RNA) where: Base-Base interactions energy: -392.060 where: short stacking energy: -158.745 Base-Backbone interact. energy: -0.119 local terms energy: -180.044043 where: bonds (distance) C4'-P energy: -35.613 bonds (distance) P-C4' energy: -33.575 flat angles C4'-P-C4' energy: -42.674 flat angles P-C4'-P energy: -23.063 tors. eta vs tors. theta energy: -45.119 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -564.783769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.783769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.041434 (E_RNA) where: Base-Base interactions energy: -421.968 where: short stacking energy: -143.955 Base-Backbone interact. energy: -0.207 local terms energy: -142.866052 where: bonds (distance) C4'-P energy: -31.439 bonds (distance) P-C4' energy: -27.806 flat angles C4'-P-C4' energy: -33.774 flat angles P-C4'-P energy: -15.094 tors. eta vs tors. theta energy: -34.753 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: 1, replica: 9 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -709.362629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.362629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.858769 (E_RNA) where: Base-Base interactions energy: -501.870 where: short stacking energy: -202.410 Base-Backbone interact. energy: -0.001 local terms energy: -207.986979 where: bonds (distance) C4'-P energy: -35.963 bonds (distance) P-C4' energy: -36.931 flat angles C4'-P-C4' energy: -41.751 flat angles P-C4'-P energy: -30.863 tors. eta vs tors. theta energy: -62.479 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -690.232191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.232191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.558265 (E_RNA) where: Base-Base interactions energy: -491.220 where: short stacking energy: -207.831 Base-Backbone interact. energy: -0.027 local terms energy: -199.310709 where: bonds (distance) C4'-P energy: -28.665 bonds (distance) P-C4' energy: -32.000 flat angles C4'-P-C4' energy: -40.488 flat angles P-C4'-P energy: -30.917 tors. eta vs tors. theta energy: -67.240 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -674.292288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.292288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.578537 (E_RNA) where: Base-Base interactions energy: -472.740 where: short stacking energy: -207.831 Base-Backbone interact. energy: 1.788 local terms energy: -203.627306 where: bonds (distance) C4'-P energy: -36.313 bonds (distance) P-C4' energy: -36.842 flat angles C4'-P-C4' energy: -45.990 flat angles P-C4'-P energy: -17.843 tors. eta vs tors. theta energy: -66.639 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: 2 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -681.646360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.646360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.440697 (E_RNA) where: Base-Base interactions energy: -471.044 where: short stacking energy: -202.326 Base-Backbone interact. energy: -0.287 local terms energy: -211.110150 where: bonds (distance) C4'-P energy: -36.132 bonds (distance) P-C4' energy: -34.844 flat angles C4'-P-C4' energy: -41.778 flat angles P-C4'-P energy: -32.122 tors. eta vs tors. theta energy: -66.234 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -621.684486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.684486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.410968 (E_RNA) where: Base-Base interactions energy: -452.033 where: short stacking energy: -179.514 Base-Backbone interact. energy: -1.631 local terms energy: -168.747235 where: bonds (distance) C4'-P energy: -26.462 bonds (distance) P-C4' energy: -35.239 flat angles C4'-P-C4' energy: -36.532 flat angles P-C4'-P energy: -20.798 tors. eta vs tors. theta energy: -49.717 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -597.793136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.793136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.343386 (E_RNA) where: Base-Base interactions energy: -434.098 where: short stacking energy: -170.197 Base-Backbone interact. energy: 0.769 local terms energy: -165.013694 where: bonds (distance) C4'-P energy: -33.378 bonds (distance) P-C4' energy: -29.777 flat angles C4'-P-C4' energy: -32.095 flat angles P-C4'-P energy: -22.685 tors. eta vs tors. theta energy: -47.078 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -610.141444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.141444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.164502 (E_RNA) where: Base-Base interactions energy: -416.829 where: short stacking energy: -168.060 Base-Backbone interact. energy: 4.016 local terms energy: -198.351894 where: bonds (distance) C4'-P energy: -39.697 bonds (distance) P-C4' energy: -38.982 flat angles C4'-P-C4' energy: -42.191 flat angles P-C4'-P energy: -23.472 tors. eta vs tors. theta energy: -54.010 Dist. restrs. and SS energy: 1.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -590.904329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.904329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.510124 (E_RNA) where: Base-Base interactions energy: -419.799 where: short stacking energy: -173.782 Base-Backbone interact. energy: -0.067 local terms energy: -171.643938 where: bonds (distance) C4'-P energy: -33.340 bonds (distance) P-C4' energy: -25.853 flat angles C4'-P-C4' energy: -35.119 flat angles P-C4'-P energy: -27.896 tors. eta vs tors. theta energy: -49.436 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: 105 Temperature: 1.300000 Total energy: -571.998977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.998977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.008978 (E_RNA) where: Base-Base interactions energy: -402.531 where: short stacking energy: -147.567 Base-Backbone interact. energy: -0.289 local terms energy: -170.189704 where: bonds (distance) C4'-P energy: -30.958 bonds (distance) P-C4' energy: -41.659 flat angles C4'-P-C4' energy: -34.636 flat angles P-C4'-P energy: -22.294 tors. eta vs tors. theta energy: -40.643 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: 10, replica: 4 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -534.573499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.573499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.347044 (E_RNA) where: Base-Base interactions energy: -376.131 where: short stacking energy: -149.126 Base-Backbone interact. energy: -0.175 local terms energy: -159.040823 where: bonds (distance) C4'-P energy: -38.416 bonds (distance) P-C4' energy: -25.732 flat angles C4'-P-C4' energy: -38.985 flat angles P-C4'-P energy: -23.471 tors. eta vs tors. theta energy: -32.438 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: 1, replica: 7 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -699.187068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.187068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.734875 (E_RNA) where: Base-Base interactions energy: -492.374 where: short stacking energy: -203.613 Base-Backbone interact. energy: -0.054 local terms energy: -207.306643 where: bonds (distance) C4'-P energy: -41.082 bonds (distance) P-C4' energy: -31.745 flat angles C4'-P-C4' energy: -42.750 flat angles P-C4'-P energy: -28.583 tors. eta vs tors. theta energy: -63.146 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: 2, replica: 9 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -700.027860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.027860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.262241 (E_RNA) where: Base-Base interactions energy: -486.889 where: short stacking energy: -204.779 Base-Backbone interact. energy: -0.001 local terms energy: -213.372337 where: bonds (distance) C4'-P energy: -39.497 bonds (distance) P-C4' energy: -37.524 flat angles C4'-P-C4' energy: -39.981 flat angles P-C4'-P energy: -29.139 tors. eta vs tors. theta energy: -67.231 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: 2 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -684.400153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.400153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.973390 (E_RNA) where: Base-Base interactions energy: -482.850 where: short stacking energy: -213.623 Base-Backbone interact. energy: -0.011 local terms energy: -202.112427 where: bonds (distance) C4'-P energy: -33.373 bonds (distance) P-C4' energy: -35.048 flat angles C4'-P-C4' energy: -40.269 flat angles P-C4'-P energy: -29.249 tors. eta vs tors. theta energy: -64.174 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: 1 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -672.032174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.032174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.394161 (E_RNA) where: Base-Base interactions energy: -476.541 where: short stacking energy: -200.209 Base-Backbone interact. energy: -0.146 local terms energy: -195.706898 where: bonds (distance) C4'-P energy: -25.436 bonds (distance) P-C4' energy: -34.220 flat angles C4'-P-C4' energy: -45.664 flat angles P-C4'-P energy: -29.553 tors. eta vs tors. theta energy: -60.834 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: 5 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -607.195703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.195703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.578411 (E_RNA) where: Base-Base interactions energy: -427.584 where: short stacking energy: -185.943 Base-Backbone interact. energy: -0.740 local terms energy: -179.254641 where: bonds (distance) C4'-P energy: -23.624 bonds (distance) P-C4' energy: -33.681 flat angles C4'-P-C4' energy: -39.983 flat angles P-C4'-P energy: -27.483 tors. eta vs tors. theta energy: -54.482 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -598.900701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.900701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.969586 (E_RNA) where: Base-Base interactions energy: -421.386 where: short stacking energy: -180.831 Base-Backbone interact. energy: -0.988 local terms energy: -177.596190 where: bonds (distance) C4'-P energy: -35.507 bonds (distance) P-C4' energy: -25.251 flat angles C4'-P-C4' energy: -39.659 flat angles P-C4'-P energy: -21.111 tors. eta vs tors. theta energy: -56.068 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: 7, replica: 3 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -639.944574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.944574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.228188 (E_RNA) where: Base-Base interactions energy: -456.929 where: short stacking energy: -185.399 Base-Backbone interact. energy: 1.275 local terms energy: -184.574584 where: bonds (distance) C4'-P energy: -33.309 bonds (distance) P-C4' energy: -28.563 flat angles C4'-P-C4' energy: -36.627 flat angles P-C4'-P energy: -32.713 tors. eta vs tors. theta energy: -53.363 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: 6 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -593.886091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.886091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.197472 (E_RNA) where: Base-Base interactions energy: -433.716 where: short stacking energy: -178.618 Base-Backbone interact. energy: -0.470 local terms energy: -161.011422 where: bonds (distance) C4'-P energy: -24.182 bonds (distance) P-C4' energy: -25.311 flat angles C4'-P-C4' energy: -35.260 flat angles P-C4'-P energy: -22.769 tors. eta vs tors. theta energy: -53.490 Dist. restrs. and SS energy: 1.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -556.720463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.720463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.390819 (E_RNA) where: Base-Base interactions energy: -384.344 where: short stacking energy: -139.584 Base-Backbone interact. energy: -0.261 local terms energy: -172.785991 where: bonds (distance) C4'-P energy: -35.660 bonds (distance) P-C4' energy: -35.743 flat angles C4'-P-C4' energy: -37.013 flat angles P-C4'-P energy: -22.877 tors. eta vs tors. theta energy: -41.492 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -517.890254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.890254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.486372 (E_RNA) where: Base-Base interactions energy: -364.523 where: short stacking energy: -136.401 Base-Backbone interact. energy: 0.085 local terms energy: -154.048050 where: bonds (distance) C4'-P energy: -28.941 bonds (distance) P-C4' energy: -31.191 flat angles C4'-P-C4' energy: -32.344 flat angles P-C4'-P energy: -27.530 tors. eta vs tors. theta energy: -34.043 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: 1, replica: 7 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -705.830206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.830206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.428543 (E_RNA) where: Base-Base interactions energy: -489.015 where: short stacking energy: -201.358 Base-Backbone interact. energy: -0.028 local terms energy: -217.386003 where: bonds (distance) C4'-P energy: -36.310 bonds (distance) P-C4' energy: -34.926 flat angles C4'-P-C4' energy: -44.429 flat angles P-C4'-P energy: -34.123 tors. eta vs tors. theta energy: -67.599 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -705.981544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.981544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.397446 (E_RNA) where: Base-Base interactions energy: -493.859 where: short stacking energy: -216.242 Base-Backbone interact. energy: -0.047 local terms energy: -212.492066 where: bonds (distance) C4'-P energy: -35.025 bonds (distance) P-C4' energy: -37.304 flat angles C4'-P-C4' energy: -43.927 flat angles P-C4'-P energy: -31.885 tors. eta vs tors. theta energy: -64.351 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: 3, replica: 2 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -673.182412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.182412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.486170 (E_RNA) where: Base-Base interactions energy: -469.335 where: short stacking energy: -187.452 Base-Backbone interact. energy: -0.035 local terms energy: -204.116808 where: bonds (distance) C4'-P energy: -32.331 bonds (distance) P-C4' energy: -36.404 flat angles C4'-P-C4' energy: -42.108 flat angles P-C4'-P energy: -30.110 tors. eta vs tors. theta energy: -63.164 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: 1 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -679.254843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.254843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.490079 (E_RNA) where: Base-Base interactions energy: -485.744 where: short stacking energy: -200.418 Base-Backbone interact. energy: -0.046 local terms energy: -193.700275 where: bonds (distance) C4'-P energy: -28.702 bonds (distance) P-C4' energy: -33.220 flat angles C4'-P-C4' energy: -37.578 flat angles P-C4'-P energy: -32.058 tors. eta vs tors. theta energy: -62.143 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -607.124099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.124099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.377508 (E_RNA) where: Base-Base interactions energy: -416.808 where: short stacking energy: -160.072 Base-Backbone interact. energy: -0.303 local terms energy: -190.265806 where: bonds (distance) C4'-P energy: -37.642 bonds (distance) P-C4' energy: -41.735 flat angles C4'-P-C4' energy: -38.683 flat angles P-C4'-P energy: -24.549 tors. eta vs tors. theta energy: -47.656 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: 3 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -645.208365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.208365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.284506 (E_RNA) where: Base-Base interactions energy: -451.871 where: short stacking energy: -197.736 Base-Backbone interact. energy: -0.011 local terms energy: -193.402958 where: bonds (distance) C4'-P energy: -29.991 bonds (distance) P-C4' energy: -37.076 flat angles C4'-P-C4' energy: -41.109 flat angles P-C4'-P energy: -26.194 tors. eta vs tors. theta energy: -59.033 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: 7, replica: 8 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -598.592844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.592844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.698723 (E_RNA) where: Base-Base interactions energy: -426.853 where: short stacking energy: -171.399 Base-Backbone interact. energy: -0.081 local terms energy: -172.764820 where: bonds (distance) C4'-P energy: -20.407 bonds (distance) P-C4' energy: -33.361 flat angles C4'-P-C4' energy: -43.451 flat angles P-C4'-P energy: -22.594 tors. eta vs tors. theta energy: -52.951 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: 6 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -584.454505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.454505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.237390 (E_RNA) where: Base-Base interactions energy: -430.901 where: short stacking energy: -190.238 Base-Backbone interact. energy: 1.280 local terms energy: -155.616521 where: bonds (distance) C4'-P energy: -19.396 bonds (distance) P-C4' energy: -30.792 flat angles C4'-P-C4' energy: -29.901 flat angles P-C4'-P energy: -22.924 tors. eta vs tors. theta energy: -52.604 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: 9, replica: 10 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -550.037126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.037126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.707537 (E_RNA) where: Base-Base interactions energy: -394.709 where: short stacking energy: -155.223 Base-Backbone interact. energy: 0.023 local terms energy: -157.021134 where: bonds (distance) C4'-P energy: -30.103 bonds (distance) P-C4' energy: -29.223 flat angles C4'-P-C4' energy: -32.534 flat angles P-C4'-P energy: -18.667 tors. eta vs tors. theta energy: -46.494 Dist. restrs. and SS energy: 1.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -519.960033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.960033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.398276 (E_RNA) where: Base-Base interactions energy: -366.043 where: short stacking energy: -142.280 Base-Backbone interact. energy: 1.770 local terms energy: -160.125831 where: bonds (distance) C4'-P energy: -31.953 bonds (distance) P-C4' energy: -37.193 flat angles C4'-P-C4' energy: -29.846 flat angles P-C4'-P energy: -14.371 tors. eta vs tors. theta energy: -46.763 Dist. restrs. and SS energy: 4.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -707.190217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.190217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.427454 (E_RNA) where: Base-Base interactions energy: -500.195 where: short stacking energy: -208.760 Base-Backbone interact. energy: 0.841 local terms energy: -208.073367 where: bonds (distance) C4'-P energy: -35.902 bonds (distance) P-C4' energy: -37.596 flat angles C4'-P-C4' energy: -42.192 flat angles P-C4'-P energy: -27.080 tors. eta vs tors. theta energy: -65.304 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -692.862324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.862324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.157770 (E_RNA) where: Base-Base interactions energy: -489.738 where: short stacking energy: -198.973 Base-Backbone interact. energy: -0.011 local terms energy: -203.408003 where: bonds (distance) C4'-P energy: -33.909 bonds (distance) P-C4' energy: -34.280 flat angles C4'-P-C4' energy: -44.658 flat angles P-C4'-P energy: -31.725 tors. eta vs tors. theta energy: -58.836 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: 2 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -676.662651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.662651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.621574 (E_RNA) where: Base-Base interactions energy: -473.307 where: short stacking energy: -195.604 Base-Backbone interact. energy: 1.122 local terms energy: -206.437211 where: bonds (distance) C4'-P energy: -34.582 bonds (distance) P-C4' energy: -34.447 flat angles C4'-P-C4' energy: -43.091 flat angles P-C4'-P energy: -33.682 tors. eta vs tors. theta energy: -60.635 Dist. restrs. and SS energy: 1.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -688.317428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.317428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.731684 (E_RNA) where: Base-Base interactions energy: -477.878 where: short stacking energy: -211.651 Base-Backbone interact. energy: -0.086 local terms energy: -210.766975 where: bonds (distance) C4'-P energy: -31.399 bonds (distance) P-C4' energy: -39.702 flat angles C4'-P-C4' energy: -43.334 flat angles P-C4'-P energy: -28.790 tors. eta vs tors. theta energy: -67.542 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -657.413027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.413027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.188742 (E_RNA) where: Base-Base interactions energy: -465.552 where: short stacking energy: -187.696 Base-Backbone interact. energy: 1.347 local terms energy: -193.983765 where: bonds (distance) C4'-P energy: -31.643 bonds (distance) P-C4' energy: -36.785 flat angles C4'-P-C4' energy: -42.391 flat angles P-C4'-P energy: -28.023 tors. eta vs tors. theta energy: -55.142 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: 6, replica: 5 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -595.737250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.737250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.175397 (E_RNA) where: Base-Base interactions energy: -417.934 where: short stacking energy: -175.665 Base-Backbone interact. energy: -0.104 local terms energy: -178.136825 where: bonds (distance) C4'-P energy: -34.614 bonds (distance) P-C4' energy: -34.119 flat angles C4'-P-C4' energy: -35.750 flat angles P-C4'-P energy: -25.453 tors. eta vs tors. theta energy: -48.200 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: 6 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -588.154357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.154357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.919150 (E_RNA) where: Base-Base interactions energy: -416.063 where: short stacking energy: -172.223 Base-Backbone interact. energy: 0.463 local terms energy: -173.318745 where: bonds (distance) C4'-P energy: -29.656 bonds (distance) P-C4' energy: -33.119 flat angles C4'-P-C4' energy: -34.917 flat angles P-C4'-P energy: -26.647 tors. eta vs tors. theta energy: -48.980 Dist. restrs. and SS energy: 0.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -578.935972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.935972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.197441 (E_RNA) where: Base-Base interactions energy: -409.875 where: short stacking energy: -150.390 Base-Backbone interact. energy: -0.613 local terms energy: -168.709248 where: bonds (distance) C4'-P energy: -30.987 bonds (distance) P-C4' energy: -31.594 flat angles C4'-P-C4' energy: -28.696 flat angles P-C4'-P energy: -30.362 tors. eta vs tors. theta energy: -47.071 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: 9, replica: 10 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -548.223748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.223748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.668996 (E_RNA) where: Base-Base interactions energy: -388.333 where: short stacking energy: -155.313 Base-Backbone interact. energy: 3.350 local terms energy: -163.686004 where: bonds (distance) C4'-P energy: -26.517 bonds (distance) P-C4' energy: -39.735 flat angles C4'-P-C4' energy: -31.071 flat angles P-C4'-P energy: -18.629 tors. eta vs tors. theta energy: -47.734 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: 10, replica: 4 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -524.181581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.181581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.270142 (E_RNA) where: Base-Base interactions energy: -378.057 where: short stacking energy: -140.906 Base-Backbone interact. energy: 3.708 local terms energy: -150.920837 where: bonds (distance) C4'-P energy: -36.405 bonds (distance) P-C4' energy: -32.533 flat angles C4'-P-C4' energy: -28.595 flat angles P-C4'-P energy: -18.935 tors. eta vs tors. theta energy: -34.453 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: 7 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -710.853946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.853946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.040355 (E_RNA) where: Base-Base interactions energy: -498.498 where: short stacking energy: -210.964 Base-Backbone interact. energy: -0.028 local terms energy: -212.514110 where: bonds (distance) C4'-P energy: -33.231 bonds (distance) P-C4' energy: -39.361 flat angles C4'-P-C4' energy: -44.061 flat angles P-C4'-P energy: -30.300 tors. eta vs tors. theta energy: -65.561 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: 9 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -699.495444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.495444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.672043 (E_RNA) where: Base-Base interactions energy: -485.182 where: short stacking energy: -195.473 Base-Backbone interact. energy: -0.277 local terms energy: -214.212485 where: bonds (distance) C4'-P energy: -33.194 bonds (distance) P-C4' energy: -40.692 flat angles C4'-P-C4' energy: -45.699 flat angles P-C4'-P energy: -34.569 tors. eta vs tors. theta energy: -60.058 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: 2 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -684.952897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.952897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.095880 (E_RNA) where: Base-Base interactions energy: -467.454 where: short stacking energy: -195.064 Base-Backbone interact. energy: -0.006 local terms energy: -218.636284 where: bonds (distance) C4'-P energy: -38.474 bonds (distance) P-C4' energy: -41.828 flat angles C4'-P-C4' energy: -42.123 flat angles P-C4'-P energy: -33.255 tors. eta vs tors. theta energy: -62.956 Dist. restrs. and SS energy: 1.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -673.922628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.922628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.187915 (E_RNA) where: Base-Base interactions energy: -470.303 where: short stacking energy: -199.180 Base-Backbone interact. energy: -0.024 local terms energy: -203.860797 where: bonds (distance) C4'-P energy: -28.501 bonds (distance) P-C4' energy: -39.200 flat angles C4'-P-C4' energy: -45.524 flat angles P-C4'-P energy: -27.403 tors. eta vs tors. theta energy: -63.234 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: 5, replica: 3 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -655.344488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.344488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.825623 (E_RNA) where: Base-Base interactions energy: -469.263 where: short stacking energy: -187.694 Base-Backbone interact. energy: 1.835 local terms energy: -188.397745 where: bonds (distance) C4'-P energy: -28.470 bonds (distance) P-C4' energy: -30.273 flat angles C4'-P-C4' energy: -39.791 flat angles P-C4'-P energy: -30.579 tors. eta vs tors. theta energy: -59.284 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: 6 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -603.445398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.445398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.091871 (E_RNA) where: Base-Base interactions energy: -436.384 where: short stacking energy: -173.241 Base-Backbone interact. energy: 1.880 local terms energy: -169.587574 where: bonds (distance) C4'-P energy: -30.039 bonds (distance) P-C4' energy: -32.776 flat angles C4'-P-C4' energy: -34.604 flat angles P-C4'-P energy: -25.090 tors. eta vs tors. theta energy: -47.078 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: 7, replica: 5 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -581.086946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.086946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.448828 (E_RNA) where: Base-Base interactions energy: -406.014 where: short stacking energy: -155.147 Base-Backbone interact. energy: 0.677 local terms energy: -176.111759 where: bonds (distance) C4'-P energy: -29.714 bonds (distance) P-C4' energy: -35.200 flat angles C4'-P-C4' energy: -39.916 flat angles P-C4'-P energy: -30.540 tors. eta vs tors. theta energy: -40.741 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: 10 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -545.765935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.765935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.222112 (E_RNA) where: Base-Base interactions energy: -385.346 where: short stacking energy: -160.014 Base-Backbone interact. energy: -0.052 local terms energy: -160.823702 where: bonds (distance) C4'-P energy: -29.115 bonds (distance) P-C4' energy: -36.130 flat angles C4'-P-C4' energy: -29.118 flat angles P-C4'-P energy: -19.768 tors. eta vs tors. theta energy: -46.693 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: 9, replica: 8 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -554.027910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.027910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.688489 (E_RNA) where: Base-Base interactions energy: -400.858 where: short stacking energy: -162.246 Base-Backbone interact. energy: -0.494 local terms energy: -153.337221 where: bonds (distance) C4'-P energy: -29.261 bonds (distance) P-C4' energy: -36.166 flat angles C4'-P-C4' energy: -27.035 flat angles P-C4'-P energy: -17.477 tors. eta vs tors. theta energy: -43.398 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -525.549287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.549287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.297615 (E_RNA) where: Base-Base interactions energy: -381.061 where: short stacking energy: -152.263 Base-Backbone interact. energy: -0.224 local terms energy: -145.012203 where: bonds (distance) C4'-P energy: -25.752 bonds (distance) P-C4' energy: -30.884 flat angles C4'-P-C4' energy: -40.290 flat angles P-C4'-P energy: -8.134 tors. eta vs tors. theta energy: -39.952 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -714.522272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.522272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.671922 (E_RNA) where: Base-Base interactions energy: -492.316 where: short stacking energy: -215.506 Base-Backbone interact. energy: -0.867 local terms energy: -221.489053 where: bonds (distance) C4'-P energy: -37.436 bonds (distance) P-C4' energy: -38.414 flat angles C4'-P-C4' energy: -43.180 flat angles P-C4'-P energy: -35.808 tors. eta vs tors. theta energy: -66.650 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: 9 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -684.343043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.343043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.406925 (E_RNA) where: Base-Base interactions energy: -478.694 where: short stacking energy: -199.627 Base-Backbone interact. energy: -0.364 local terms energy: -205.349393 where: bonds (distance) C4'-P energy: -33.886 bonds (distance) P-C4' energy: -40.952 flat angles C4'-P-C4' energy: -41.938 flat angles P-C4'-P energy: -28.375 tors. eta vs tors. theta energy: -60.198 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: 1 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -688.489204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.489204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.520627 (E_RNA) where: Base-Base interactions energy: -484.921 where: short stacking energy: -207.247 Base-Backbone interact. energy: -0.005 local terms energy: -203.594262 where: bonds (distance) C4'-P energy: -29.090 bonds (distance) P-C4' energy: -37.425 flat angles C4'-P-C4' energy: -42.084 flat angles P-C4'-P energy: -32.359 tors. eta vs tors. theta energy: -62.636 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: 2 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -665.759928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.759928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.332383 (E_RNA) where: Base-Base interactions energy: -464.088 where: short stacking energy: -193.237 Base-Backbone interact. energy: -0.353 local terms energy: -201.890686 where: bonds (distance) C4'-P energy: -36.465 bonds (distance) P-C4' energy: -36.836 flat angles C4'-P-C4' energy: -41.773 flat angles P-C4'-P energy: -27.444 tors. eta vs tors. theta energy: -59.373 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: 3 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -657.697832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.697832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.062157 (E_RNA) where: Base-Base interactions energy: -471.482 where: short stacking energy: -183.311 Base-Backbone interact. energy: -0.028 local terms energy: -186.551253 where: bonds (distance) C4'-P energy: -35.037 bonds (distance) P-C4' energy: -36.372 flat angles C4'-P-C4' energy: -39.546 flat angles P-C4'-P energy: -26.059 tors. eta vs tors. theta energy: -49.537 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: 6 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -607.714466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.714466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.072009 (E_RNA) where: Base-Base interactions energy: -433.584 where: short stacking energy: -180.525 Base-Backbone interact. energy: -0.263 local terms energy: -174.225408 where: bonds (distance) C4'-P energy: -29.844 bonds (distance) P-C4' energy: -21.847 flat angles C4'-P-C4' energy: -41.533 flat angles P-C4'-P energy: -24.717 tors. eta vs tors. theta energy: -56.285 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: 10 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -585.033558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.033558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.643498 (E_RNA) where: Base-Base interactions energy: -416.117 where: short stacking energy: -168.511 Base-Backbone interact. energy: 0.026 local terms energy: -169.553044 where: bonds (distance) C4'-P energy: -36.750 bonds (distance) P-C4' energy: -20.572 flat angles C4'-P-C4' energy: -37.128 flat angles P-C4'-P energy: -26.954 tors. eta vs tors. theta energy: -48.149 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: 110 Temperature: 1.250000 Total energy: -557.424111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.424111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.136524 (E_RNA) where: Base-Base interactions energy: -394.098 where: short stacking energy: -150.915 Base-Backbone interact. energy: 2.376 local terms energy: -166.414280 where: bonds (distance) C4'-P energy: -38.153 bonds (distance) P-C4' energy: -31.452 flat angles C4'-P-C4' energy: -39.566 flat angles P-C4'-P energy: -14.749 tors. eta vs tors. theta energy: -42.495 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -526.033724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.033724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.424800 (E_RNA) where: Base-Base interactions energy: -384.641 where: short stacking energy: -151.408 Base-Backbone interact. energy: 6.893 local terms energy: -148.677082 where: bonds (distance) C4'-P energy: -21.000 bonds (distance) P-C4' energy: -29.035 flat angles C4'-P-C4' energy: -39.009 flat angles P-C4'-P energy: -23.619 tors. eta vs tors. theta energy: -36.014 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: 8 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -539.683711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.683711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.960815 (E_RNA) where: Base-Base interactions energy: -383.319 where: short stacking energy: -143.864 Base-Backbone interact. energy: -0.666 local terms energy: -155.975406 where: bonds (distance) C4'-P energy: -21.727 bonds (distance) P-C4' energy: -31.844 flat angles C4'-P-C4' energy: -39.847 flat angles P-C4'-P energy: -19.288 tors. eta vs tors. theta energy: -43.269 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: 1, replica: 7 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -710.382947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.382947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.582571 (E_RNA) where: Base-Base interactions energy: -486.475 where: short stacking energy: -212.558 Base-Backbone interact. energy: -2.847 local terms energy: -221.260714 where: bonds (distance) C4'-P energy: -40.824 bonds (distance) P-C4' energy: -38.299 flat angles C4'-P-C4' energy: -43.684 flat angles P-C4'-P energy: -30.792 tors. eta vs tors. theta energy: -67.661 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: 111 Temperature: 0.950000 Total energy: -690.610308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.610308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.720495 (E_RNA) where: Base-Base interactions energy: -486.173 where: short stacking energy: -198.404 Base-Backbone interact. energy: 2.819 local terms energy: -207.366980 where: bonds (distance) C4'-P energy: -32.868 bonds (distance) P-C4' energy: -42.597 flat angles C4'-P-C4' energy: -43.654 flat angles P-C4'-P energy: -28.417 tors. eta vs tors. theta energy: -59.831 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: 3, replica: 9 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -688.290118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.290118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.734170 (E_RNA) where: Base-Base interactions energy: -494.591 where: short stacking energy: -210.444 Base-Backbone interact. energy: -0.064 local terms energy: -194.078797 where: bonds (distance) C4'-P energy: -31.362 bonds (distance) P-C4' energy: -30.349 flat angles C4'-P-C4' energy: -44.886 flat angles P-C4'-P energy: -21.919 tors. eta vs tors. theta energy: -65.564 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -671.368669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.368669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.197755 (E_RNA) where: Base-Base interactions energy: -479.655 where: short stacking energy: -192.498 Base-Backbone interact. energy: -0.032 local terms energy: -192.510391 where: bonds (distance) C4'-P energy: -40.133 bonds (distance) P-C4' energy: -29.745 flat angles C4'-P-C4' energy: -33.561 flat angles P-C4'-P energy: -32.746 tors. eta vs tors. theta energy: -56.325 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: 5, replica: 2 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -654.573020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.573020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.276575 (E_RNA) where: Base-Base interactions energy: -458.985 where: short stacking energy: -186.357 Base-Backbone interact. energy: -0.250 local terms energy: -196.041983 where: bonds (distance) C4'-P energy: -38.926 bonds (distance) P-C4' energy: -26.320 flat angles C4'-P-C4' energy: -38.693 flat angles P-C4'-P energy: -30.402 tors. eta vs tors. theta energy: -61.701 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: 6, replica: 10 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -615.621692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.621692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.082882 (E_RNA) where: Base-Base interactions energy: -441.503 where: short stacking energy: -168.743 Base-Backbone interact. energy: -0.803 local terms energy: -173.776731 where: bonds (distance) C4'-P energy: -31.069 bonds (distance) P-C4' energy: -24.394 flat angles C4'-P-C4' energy: -42.497 flat angles P-C4'-P energy: -24.334 tors. eta vs tors. theta energy: -51.482 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -598.180905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.180905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.887655 (E_RNA) where: Base-Base interactions energy: -420.143 where: short stacking energy: -171.598 Base-Backbone interact. energy: 0.228 local terms energy: -178.971753 where: bonds (distance) C4'-P energy: -26.704 bonds (distance) P-C4' energy: -30.195 flat angles C4'-P-C4' energy: -36.580 flat angles P-C4'-P energy: -27.635 tors. eta vs tors. theta energy: -57.858 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -557.947536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.947536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.383635 (E_RNA) where: Base-Base interactions energy: -401.664 where: short stacking energy: -156.812 Base-Backbone interact. energy: -0.249 local terms energy: -156.470718 where: bonds (distance) C4'-P energy: -31.806 bonds (distance) P-C4' energy: -28.622 flat angles C4'-P-C4' energy: -33.649 flat angles P-C4'-P energy: -24.332 tors. eta vs tors. theta energy: -38.062 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -556.325987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.325987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.685966 (E_RNA) where: Base-Base interactions energy: -393.439 where: short stacking energy: -162.721 Base-Backbone interact. energy: -0.241 local terms energy: -163.006390 where: bonds (distance) C4'-P energy: -20.271 bonds (distance) P-C4' energy: -35.892 flat angles C4'-P-C4' energy: -37.717 flat angles P-C4'-P energy: -26.203 tors. eta vs tors. theta energy: -42.924 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: 8 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -559.706739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.706739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.200119 (E_RNA) where: Base-Base interactions energy: -393.611 where: short stacking energy: -165.790 Base-Backbone interact. energy: -0.145 local terms energy: -166.443824 where: bonds (distance) C4'-P energy: -31.585 bonds (distance) P-C4' energy: -30.963 flat angles C4'-P-C4' energy: -36.412 flat angles P-C4'-P energy: -21.704 tors. eta vs tors. theta energy: -45.779 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: 1, replica: 1 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -707.732036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.732036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.808367 (E_RNA) where: Base-Base interactions energy: -500.069 where: short stacking energy: -205.912 Base-Backbone interact. energy: 0.797 local terms energy: -208.535547 where: bonds (distance) C4'-P energy: -34.160 bonds (distance) P-C4' energy: -41.354 flat angles C4'-P-C4' energy: -33.856 flat angles P-C4'-P energy: -34.027 tors. eta vs tors. theta energy: -65.138 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: 7 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -697.662651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.662651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.705693 (E_RNA) where: Base-Base interactions energy: -490.845 where: short stacking energy: -211.380 Base-Backbone interact. energy: -2.365 local terms energy: -204.495218 where: bonds (distance) C4'-P energy: -30.373 bonds (distance) P-C4' energy: -30.887 flat angles C4'-P-C4' energy: -43.482 flat angles P-C4'-P energy: -30.914 tors. eta vs tors. theta energy: -68.839 Dist. restrs. and SS energy: 0.043 (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: 3 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -669.012457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.012457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.910447 (E_RNA) where: Base-Base interactions energy: -462.328 where: short stacking energy: -185.279 Base-Backbone interact. energy: -0.018 local terms energy: -207.564490 where: bonds (distance) C4'-P energy: -38.865 bonds (distance) P-C4' energy: -36.778 flat angles C4'-P-C4' energy: -43.148 flat angles P-C4'-P energy: -29.549 tors. eta vs tors. theta energy: -59.224 Dist. restrs. and SS energy: 0.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -665.648499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.648499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.250672 (E_RNA) where: Base-Base interactions energy: -476.150 where: short stacking energy: -199.813 Base-Backbone interact. energy: -0.023 local terms energy: -190.077377 where: bonds (distance) C4'-P energy: -32.559 bonds (distance) P-C4' energy: -39.700 flat angles C4'-P-C4' energy: -34.393 flat angles P-C4'-P energy: -21.729 tors. eta vs tors. theta energy: -61.696 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: 10 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -642.908504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.908504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.192496 (E_RNA) where: Base-Base interactions energy: -456.866 where: short stacking energy: -186.731 Base-Backbone interact. energy: -0.175 local terms energy: -186.151280 where: bonds (distance) C4'-P energy: -33.192 bonds (distance) P-C4' energy: -38.149 flat angles C4'-P-C4' energy: -33.691 flat angles P-C4'-P energy: -24.162 tors. eta vs tors. theta energy: -56.958 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: 2 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -628.343310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.343310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.817150 (E_RNA) where: Base-Base interactions energy: -449.874 where: short stacking energy: -177.278 Base-Backbone interact. energy: -0.425 local terms energy: -178.518155 where: bonds (distance) C4'-P energy: -28.926 bonds (distance) P-C4' energy: -33.012 flat angles C4'-P-C4' energy: -35.497 flat angles P-C4'-P energy: -24.119 tors. eta vs tors. theta energy: -56.964 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: 6 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -625.781782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.781782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.514500 (E_RNA) where: Base-Base interactions energy: -451.854 where: short stacking energy: -163.897 Base-Backbone interact. energy: 0.521 local terms energy: -175.181188 where: bonds (distance) C4'-P energy: -35.916 bonds (distance) P-C4' energy: -33.115 flat angles C4'-P-C4' energy: -33.304 flat angles P-C4'-P energy: -24.329 tors. eta vs tors. theta energy: -48.518 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: 5 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -555.816452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.816452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.184020 (E_RNA) where: Base-Base interactions energy: -387.323 where: short stacking energy: -154.258 Base-Backbone interact. energy: -0.341 local terms energy: -168.520827 where: bonds (distance) C4'-P energy: -38.792 bonds (distance) P-C4' energy: -34.026 flat angles C4'-P-C4' energy: -29.862 flat angles P-C4'-P energy: -27.366 tors. eta vs tors. theta energy: -38.475 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: 8 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -572.689356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.689356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.810996 (E_RNA) where: Base-Base interactions energy: -403.083 where: short stacking energy: -166.039 Base-Backbone interact. energy: 2.636 local terms energy: -172.364256 where: bonds (distance) C4'-P energy: -36.316 bonds (distance) P-C4' energy: -26.592 flat angles C4'-P-C4' energy: -38.272 flat angles P-C4'-P energy: -27.098 tors. eta vs tors. theta energy: -44.087 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -531.920765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.920765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.396226 (E_RNA) where: Base-Base interactions energy: -386.524 where: short stacking energy: -151.662 Base-Backbone interact. energy: 0.143 local terms energy: -146.015402 where: bonds (distance) C4'-P energy: -27.317 bonds (distance) P-C4' energy: -32.756 flat angles C4'-P-C4' energy: -29.639 flat angles P-C4'-P energy: -20.444 tors. eta vs tors. theta energy: -35.860 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: 1 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -710.834058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.834058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.826732 (E_RNA) where: Base-Base interactions energy: -502.306 where: short stacking energy: -213.561 Base-Backbone interact. energy: -0.496 local terms energy: -209.023847 where: bonds (distance) C4'-P energy: -33.721 bonds (distance) P-C4' energy: -36.452 flat angles C4'-P-C4' energy: -43.564 flat angles P-C4'-P energy: -31.865 tors. eta vs tors. theta energy: -63.421 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: 2, replica: 3 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -695.609640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.609640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.386398 (E_RNA) where: Base-Base interactions energy: -489.027 where: short stacking energy: -210.043 Base-Backbone interact. energy: -0.006 local terms energy: -207.354230 where: bonds (distance) C4'-P energy: -37.559 bonds (distance) P-C4' energy: -37.533 flat angles C4'-P-C4' energy: -39.611 flat angles P-C4'-P energy: -25.868 tors. eta vs tors. theta energy: -66.784 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -685.151257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.151257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.646175 (E_RNA) where: Base-Base interactions energy: -484.564 where: short stacking energy: -200.841 Base-Backbone interact. energy: -0.230 local terms energy: -200.852495 where: bonds (distance) C4'-P energy: -32.176 bonds (distance) P-C4' energy: -33.739 flat angles C4'-P-C4' energy: -41.387 flat angles P-C4'-P energy: -29.296 tors. eta vs tors. theta energy: -64.255 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -668.245543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.245543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.506234 (E_RNA) where: Base-Base interactions energy: -465.793 where: short stacking energy: -191.867 Base-Backbone interact. energy: -0.262 local terms energy: -202.451446 where: bonds (distance) C4'-P energy: -38.749 bonds (distance) P-C4' energy: -38.001 flat angles C4'-P-C4' energy: -40.268 flat angles P-C4'-P energy: -24.796 tors. eta vs tors. theta energy: -60.637 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: 9 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -667.527006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.527006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.633417 (E_RNA) where: Base-Base interactions energy: -474.584 where: short stacking energy: -194.908 Base-Backbone interact. energy: -0.043 local terms energy: -193.006327 where: bonds (distance) C4'-P energy: -38.276 bonds (distance) P-C4' energy: -25.974 flat angles C4'-P-C4' energy: -39.917 flat angles P-C4'-P energy: -27.489 tors. eta vs tors. theta energy: -61.350 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: 6 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -636.506921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.506921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.955712 (E_RNA) where: Base-Base interactions energy: -457.702 where: short stacking energy: -185.765 Base-Backbone interact. energy: -0.131 local terms energy: -179.122791 where: bonds (distance) C4'-P energy: -33.907 bonds (distance) P-C4' energy: -26.225 flat angles C4'-P-C4' energy: -35.078 flat angles P-C4'-P energy: -29.575 tors. eta vs tors. theta energy: -54.338 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: 2 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -623.863916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.863916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.313472 (E_RNA) where: Base-Base interactions energy: -446.510 where: short stacking energy: -183.905 Base-Backbone interact. energy: -0.669 local terms energy: -177.134712 where: bonds (distance) C4'-P energy: -31.461 bonds (distance) P-C4' energy: -43.058 flat angles C4'-P-C4' energy: -30.648 flat angles P-C4'-P energy: -22.856 tors. eta vs tors. theta energy: -49.111 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: 8 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -588.367104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.367104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.779897 (E_RNA) where: Base-Base interactions energy: -411.099 where: short stacking energy: -167.208 Base-Backbone interact. energy: -0.844 local terms energy: -176.836639 where: bonds (distance) C4'-P energy: -29.045 bonds (distance) P-C4' energy: -36.299 flat angles C4'-P-C4' energy: -36.716 flat angles P-C4'-P energy: -24.988 tors. eta vs tors. theta energy: -49.788 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: 9, replica: 5 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -533.280741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.280741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.953922 (E_RNA) where: Base-Base interactions energy: -378.719 where: short stacking energy: -152.674 Base-Backbone interact. energy: -0.342 local terms energy: -154.893084 where: bonds (distance) C4'-P energy: -22.762 bonds (distance) P-C4' energy: -41.759 flat angles C4'-P-C4' energy: -28.497 flat angles P-C4'-P energy: -22.445 tors. eta vs tors. theta energy: -39.429 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: 10, replica: 4 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -542.103527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.103527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.430012 (E_RNA) where: Base-Base interactions energy: -383.724 where: short stacking energy: -158.117 Base-Backbone interact. energy: -0.243 local terms energy: -158.462432 where: bonds (distance) C4'-P energy: -39.335 bonds (distance) P-C4' energy: -21.535 flat angles C4'-P-C4' energy: -33.065 flat angles P-C4'-P energy: -23.800 tors. eta vs tors. theta energy: -40.727 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: 1, replica: 3 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -706.749587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.749587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.877037 (E_RNA) where: Base-Base interactions energy: -503.556 where: short stacking energy: -210.273 Base-Backbone interact. energy: -0.698 local terms energy: -202.623280 where: bonds (distance) C4'-P energy: -36.703 bonds (distance) P-C4' energy: -28.294 flat angles C4'-P-C4' energy: -44.978 flat angles P-C4'-P energy: -30.164 tors. eta vs tors. theta energy: -62.484 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: 114 Temperature: 0.950000 Total energy: -700.145544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.145544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.438771 (E_RNA) where: Base-Base interactions energy: -495.702 where: short stacking energy: -203.967 Base-Backbone interact. energy: -0.279 local terms energy: -204.458496 where: bonds (distance) C4'-P energy: -32.640 bonds (distance) P-C4' energy: -33.153 flat angles C4'-P-C4' energy: -41.737 flat angles P-C4'-P energy: -33.559 tors. eta vs tors. theta energy: -63.370 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: 10 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -687.360891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.360891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.970791 (E_RNA) where: Base-Base interactions energy: -483.340 where: short stacking energy: -201.201 Base-Backbone interact. energy: -0.300 local terms energy: -204.330522 where: bonds (distance) C4'-P energy: -34.783 bonds (distance) P-C4' energy: -38.294 flat angles C4'-P-C4' energy: -40.687 flat angles P-C4'-P energy: -28.390 tors. eta vs tors. theta energy: -62.177 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -676.537648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.537648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.107815 (E_RNA) where: Base-Base interactions energy: -476.056 where: short stacking energy: -202.885 Base-Backbone interact. energy: -1.695 local terms energy: -200.356587 where: bonds (distance) C4'-P energy: -40.946 bonds (distance) P-C4' energy: -37.576 flat angles C4'-P-C4' energy: -36.227 flat angles P-C4'-P energy: -28.687 tors. eta vs tors. theta energy: -56.920 Dist. restrs. and SS energy: 1.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -660.974498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.974498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.793715 (E_RNA) where: Base-Base interactions energy: -460.171 where: short stacking energy: -205.793 Base-Backbone interact. energy: -0.030 local terms energy: -201.592538 where: bonds (distance) C4'-P energy: -31.465 bonds (distance) P-C4' energy: -36.560 flat angles C4'-P-C4' energy: -36.377 flat angles P-C4'-P energy: -29.014 tors. eta vs tors. theta energy: -68.176 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: 6 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -650.787356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.787356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.451740 (E_RNA) where: Base-Base interactions energy: -446.285 where: short stacking energy: -182.048 Base-Backbone interact. energy: -0.084 local terms energy: -205.083318 where: bonds (distance) C4'-P energy: -31.239 bonds (distance) P-C4' energy: -35.959 flat angles C4'-P-C4' energy: -44.058 flat angles P-C4'-P energy: -31.269 tors. eta vs tors. theta energy: -62.559 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: 7, replica: 8 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -594.950284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.950284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.447328 (E_RNA) where: Base-Base interactions energy: -423.286 where: short stacking energy: -176.922 Base-Backbone interact. energy: 2.353 local terms energy: -174.514496 where: bonds (distance) C4'-P energy: -31.929 bonds (distance) P-C4' energy: -34.039 flat angles C4'-P-C4' energy: -32.766 flat angles P-C4'-P energy: -23.994 tors. eta vs tors. theta energy: -51.786 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: 8, replica: 2 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -602.662030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.662030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.298361 (E_RNA) where: Base-Base interactions energy: -417.918 where: short stacking energy: -168.267 Base-Backbone interact. energy: -1.583 local terms energy: -183.797427 where: bonds (distance) C4'-P energy: -32.179 bonds (distance) P-C4' energy: -35.126 flat angles C4'-P-C4' energy: -39.628 flat angles P-C4'-P energy: -28.149 tors. eta vs tors. theta energy: -48.715 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -560.125179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.125179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.754246 (E_RNA) where: Base-Base interactions energy: -406.498 where: short stacking energy: -155.786 Base-Backbone interact. energy: 4.045 local terms energy: -158.301752 where: bonds (distance) C4'-P energy: -33.885 bonds (distance) P-C4' energy: -30.916 flat angles C4'-P-C4' energy: -28.076 flat angles P-C4'-P energy: -19.875 tors. eta vs tors. theta energy: -45.550 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: 5 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -526.978960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.978960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.558846 (E_RNA) where: Base-Base interactions energy: -383.837 where: short stacking energy: -150.087 Base-Backbone interact. energy: -1.066 local terms energy: -142.656137 where: bonds (distance) C4'-P energy: -25.569 bonds (distance) P-C4' energy: -27.569 flat angles C4'-P-C4' energy: -34.436 flat angles P-C4'-P energy: -17.127 tors. eta vs tors. theta energy: -37.955 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: 3 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -706.449101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.449101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.138511 (E_RNA) where: Base-Base interactions energy: -495.508 where: short stacking energy: -211.491 Base-Backbone interact. energy: -0.063 local terms energy: -211.568029 where: bonds (distance) C4'-P energy: -37.324 bonds (distance) P-C4' energy: -40.745 flat angles C4'-P-C4' energy: -42.428 flat angles P-C4'-P energy: -28.144 tors. eta vs tors. theta energy: -62.927 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -699.131575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.131575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.522995 (E_RNA) where: Base-Base interactions energy: -495.799 where: short stacking energy: -200.449 Base-Backbone interact. energy: 1.015 local terms energy: -204.739507 where: bonds (distance) C4'-P energy: -35.388 bonds (distance) P-C4' energy: -30.691 flat angles C4'-P-C4' energy: -45.122 flat angles P-C4'-P energy: -26.832 tors. eta vs tors. theta energy: -66.706 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: 10 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -687.344333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.344333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.936748 (E_RNA) where: Base-Base interactions energy: -478.251 where: short stacking energy: -210.335 Base-Backbone interact. energy: 2.283 local terms energy: -211.968643 where: bonds (distance) C4'-P energy: -38.652 bonds (distance) P-C4' energy: -40.985 flat angles C4'-P-C4' energy: -42.221 flat angles P-C4'-P energy: -30.494 tors. eta vs tors. theta energy: -59.616 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: 4, replica: 9 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -679.040651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.040651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.205040 (E_RNA) where: Base-Base interactions energy: -477.003 where: short stacking energy: -207.040 Base-Backbone interact. energy: -0.100 local terms energy: -202.102812 where: bonds (distance) C4'-P energy: -34.742 bonds (distance) P-C4' energy: -35.041 flat angles C4'-P-C4' energy: -40.922 flat angles P-C4'-P energy: -27.461 tors. eta vs tors. theta energy: -63.938 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: 7 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -655.568964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.568964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.202198 (E_RNA) where: Base-Base interactions energy: -461.250 where: short stacking energy: -190.469 Base-Backbone interact. energy: -1.091 local terms energy: -193.861423 where: bonds (distance) C4'-P energy: -31.994 bonds (distance) P-C4' energy: -33.922 flat angles C4'-P-C4' energy: -41.380 flat angles P-C4'-P energy: -28.768 tors. eta vs tors. theta energy: -57.797 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: 8 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -605.250102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.250102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.117845 (E_RNA) where: Base-Base interactions energy: -419.614 where: short stacking energy: -160.865 Base-Backbone interact. energy: -0.075 local terms energy: -186.429143 where: bonds (distance) C4'-P energy: -36.340 bonds (distance) P-C4' energy: -34.318 flat angles C4'-P-C4' energy: -38.592 flat angles P-C4'-P energy: -25.121 tors. eta vs tors. theta energy: -52.058 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: 6 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -629.258533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.258533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.941905 (E_RNA) where: Base-Base interactions energy: -453.741 where: short stacking energy: -189.080 Base-Backbone interact. energy: -0.693 local terms energy: -175.507335 where: bonds (distance) C4'-P energy: -20.660 bonds (distance) P-C4' energy: -27.259 flat angles C4'-P-C4' energy: -42.265 flat angles P-C4'-P energy: -26.881 tors. eta vs tors. theta energy: -58.442 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -610.745288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.745288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.134261 (E_RNA) where: Base-Base interactions energy: -441.911 where: short stacking energy: -173.680 Base-Backbone interact. energy: -0.073 local terms energy: -169.149590 where: bonds (distance) C4'-P energy: -28.282 bonds (distance) P-C4' energy: -26.161 flat angles C4'-P-C4' energy: -33.028 flat angles P-C4'-P energy: -27.970 tors. eta vs tors. theta energy: -53.709 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: 9, replica: 4 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -577.964957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.964957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.319163 (E_RNA) where: Base-Base interactions energy: -412.763 where: short stacking energy: -160.005 Base-Backbone interact. energy: -1.071 local terms energy: -164.484565 where: bonds (distance) C4'-P energy: -28.161 bonds (distance) P-C4' energy: -27.779 flat angles C4'-P-C4' energy: -39.280 flat angles P-C4'-P energy: -22.322 tors. eta vs tors. theta energy: -46.942 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: 5 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -529.433195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.433195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.813651 (E_RNA) where: Base-Base interactions energy: -376.399 where: short stacking energy: -142.374 Base-Backbone interact. energy: -0.796 local terms energy: -152.618468 where: bonds (distance) C4'-P energy: -27.953 bonds (distance) P-C4' energy: -29.652 flat angles C4'-P-C4' energy: -35.466 flat angles P-C4'-P energy: -19.967 tors. eta vs tors. theta energy: -39.581 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: 3 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -709.083673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.083673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.709454 (E_RNA) where: Base-Base interactions energy: -498.618 where: short stacking energy: -212.062 Base-Backbone interact. energy: -0.064 local terms energy: -211.027175 where: bonds (distance) C4'-P energy: -40.909 bonds (distance) P-C4' energy: -34.086 flat angles C4'-P-C4' energy: -39.188 flat angles P-C4'-P energy: -30.771 tors. eta vs tors. theta energy: -66.074 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -691.297983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.297983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.569490 (E_RNA) where: Base-Base interactions energy: -481.003 where: short stacking energy: -210.635 Base-Backbone interact. energy: 0.260 local terms energy: -210.826938 where: bonds (distance) C4'-P energy: -35.713 bonds (distance) P-C4' energy: -39.625 flat angles C4'-P-C4' energy: -43.746 flat angles P-C4'-P energy: -29.116 tors. eta vs tors. theta energy: -62.627 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: 10 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -684.483536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.483536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.147647 (E_RNA) where: Base-Base interactions energy: -481.257 where: short stacking energy: -194.235 Base-Backbone interact. energy: -0.483 local terms energy: -203.407001 where: bonds (distance) C4'-P energy: -34.156 bonds (distance) P-C4' energy: -37.543 flat angles C4'-P-C4' energy: -40.692 flat angles P-C4'-P energy: -34.545 tors. eta vs tors. theta energy: -56.471 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: 4, replica: 9 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -673.854631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.854631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.349478 (E_RNA) where: Base-Base interactions energy: -474.442 where: short stacking energy: -208.642 Base-Backbone interact. energy: -0.004 local terms energy: -199.903239 where: bonds (distance) C4'-P energy: -28.686 bonds (distance) P-C4' energy: -30.756 flat angles C4'-P-C4' energy: -43.340 flat angles P-C4'-P energy: -33.157 tors. eta vs tors. theta energy: -63.964 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: 5, replica: 7 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -648.402760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.402760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.901406 (E_RNA) where: Base-Base interactions energy: -458.637 where: short stacking energy: -181.339 Base-Backbone interact. energy: -0.232 local terms energy: -190.032583 where: bonds (distance) C4'-P energy: -30.516 bonds (distance) P-C4' energy: -34.520 flat angles C4'-P-C4' energy: -39.667 flat angles P-C4'-P energy: -33.118 tors. eta vs tors. theta energy: -52.212 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: 6, replica: 8 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -640.796750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.796750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.016499 (E_RNA) where: Base-Base interactions energy: -454.204 where: short stacking energy: -175.116 Base-Backbone interact. energy: -0.231 local terms energy: -186.581146 where: bonds (distance) C4'-P energy: -23.112 bonds (distance) P-C4' energy: -42.791 flat angles C4'-P-C4' energy: -38.403 flat angles P-C4'-P energy: -27.322 tors. eta vs tors. theta energy: -54.954 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -626.305972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.305972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.599211 (E_RNA) where: Base-Base interactions energy: -457.217 where: short stacking energy: -194.506 Base-Backbone interact. energy: 0.063 local terms energy: -169.445518 where: bonds (distance) C4'-P energy: -17.719 bonds (distance) P-C4' energy: -33.136 flat angles C4'-P-C4' energy: -37.364 flat angles P-C4'-P energy: -18.893 tors. eta vs tors. theta energy: -62.333 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: 8, replica: 2 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -591.715798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.715798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.377042 (E_RNA) where: Base-Base interactions energy: -412.320 where: short stacking energy: -160.895 Base-Backbone interact. energy: -0.386 local terms energy: -179.671906 where: bonds (distance) C4'-P energy: -30.519 bonds (distance) P-C4' energy: -38.575 flat angles C4'-P-C4' energy: -38.398 flat angles P-C4'-P energy: -25.977 tors. eta vs tors. theta energy: -46.204 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: 4 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -547.901953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.901953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.517253 (E_RNA) where: Base-Base interactions energy: -398.785 where: short stacking energy: -149.891 Base-Backbone interact. energy: -0.370 local terms energy: -149.361519 where: bonds (distance) C4'-P energy: -27.230 bonds (distance) P-C4' energy: -28.766 flat angles C4'-P-C4' energy: -27.980 flat angles P-C4'-P energy: -19.829 tors. eta vs tors. theta energy: -45.556 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: 10, replica: 5 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -537.793022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.793022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.942012 (E_RNA) where: Base-Base interactions energy: -378.140 where: short stacking energy: -139.901 Base-Backbone interact. energy: 1.619 local terms energy: -161.420578 where: bonds (distance) C4'-P energy: -29.444 bonds (distance) P-C4' energy: -39.158 flat angles C4'-P-C4' energy: -33.468 flat angles P-C4'-P energy: -20.655 tors. eta vs tors. theta energy: -38.695 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: 3 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -708.582797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.582797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.822023 (E_RNA) where: Base-Base interactions energy: -504.520 where: short stacking energy: -205.023 Base-Backbone interact. energy: -0.202 local terms energy: -204.099471 where: bonds (distance) C4'-P energy: -38.482 bonds (distance) P-C4' energy: -32.220 flat angles C4'-P-C4' energy: -37.978 flat angles P-C4'-P energy: -30.211 tors. eta vs tors. theta energy: -65.208 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: 1 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -698.189987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.189987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.444915 (E_RNA) where: Base-Base interactions energy: -498.834 where: short stacking energy: -204.608 Base-Backbone interact. energy: 0.579 local terms energy: -200.190118 where: bonds (distance) C4'-P energy: -25.834 bonds (distance) P-C4' energy: -37.899 flat angles C4'-P-C4' energy: -43.668 flat angles P-C4'-P energy: -27.362 tors. eta vs tors. theta energy: -65.427 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -678.520182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.520182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.670261 (E_RNA) where: Base-Base interactions energy: -481.221 where: short stacking energy: -207.082 Base-Backbone interact. energy: -0.097 local terms energy: -197.352258 where: bonds (distance) C4'-P energy: -32.450 bonds (distance) P-C4' energy: -33.729 flat angles C4'-P-C4' energy: -40.520 flat angles P-C4'-P energy: -27.928 tors. eta vs tors. theta energy: -62.725 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: 9 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -666.066313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.066313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.330760 (E_RNA) where: Base-Base interactions energy: -465.970 where: short stacking energy: -183.582 Base-Backbone interact. energy: -0.305 local terms energy: -200.056002 where: bonds (distance) C4'-P energy: -36.981 bonds (distance) P-C4' energy: -33.679 flat angles C4'-P-C4' energy: -42.715 flat angles P-C4'-P energy: -27.111 tors. eta vs tors. theta energy: -59.570 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: 5, replica: 7 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -653.858896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.858896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.253352 (E_RNA) where: Base-Base interactions energy: -467.511 where: short stacking energy: -185.536 Base-Backbone interact. energy: -0.182 local terms energy: -186.560000 where: bonds (distance) C4'-P energy: -29.870 bonds (distance) P-C4' energy: -37.883 flat angles C4'-P-C4' energy: -41.851 flat angles P-C4'-P energy: -22.494 tors. eta vs tors. theta energy: -54.462 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: 6 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -640.004552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.004552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.263831 (E_RNA) where: Base-Base interactions energy: -440.235 where: short stacking energy: -182.602 Base-Backbone interact. energy: -0.580 local terms energy: -199.448803 where: bonds (distance) C4'-P energy: -38.480 bonds (distance) P-C4' energy: -30.564 flat angles C4'-P-C4' energy: -41.591 flat angles P-C4'-P energy: -31.312 tors. eta vs tors. theta energy: -57.502 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -591.464072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.464072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.038482 (E_RNA) where: Base-Base interactions energy: -431.351 where: short stacking energy: -160.004 Base-Backbone interact. energy: 1.004 local terms energy: -163.691774 where: bonds (distance) C4'-P energy: -30.336 bonds (distance) P-C4' energy: -23.740 flat angles C4'-P-C4' energy: -36.494 flat angles P-C4'-P energy: -26.114 tors. eta vs tors. theta energy: -47.007 Dist. restrs. and SS energy: 2.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -597.748120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.748120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.910592 (E_RNA) where: Base-Base interactions energy: -438.190 where: short stacking energy: -180.820 Base-Backbone interact. energy: -0.077 local terms energy: -159.643398 where: bonds (distance) C4'-P energy: -24.260 bonds (distance) P-C4' energy: -31.746 flat angles C4'-P-C4' energy: -32.531 flat angles P-C4'-P energy: -20.116 tors. eta vs tors. theta energy: -50.990 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: 2 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -571.755314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.755314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.464257 (E_RNA) where: Base-Base interactions energy: -415.281 where: short stacking energy: -165.326 Base-Backbone interact. energy: -1.257 local terms energy: -155.925626 where: bonds (distance) C4'-P energy: -20.923 bonds (distance) P-C4' energy: -32.198 flat angles C4'-P-C4' energy: -32.162 flat angles P-C4'-P energy: -24.063 tors. eta vs tors. theta energy: -46.578 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -570.670021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.670021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.099382 (E_RNA) where: Base-Base interactions energy: -417.871 where: short stacking energy: -168.774 Base-Backbone interact. energy: -0.300 local terms energy: -152.928333 where: bonds (distance) C4'-P energy: -17.508 bonds (distance) P-C4' energy: -17.035 flat angles C4'-P-C4' energy: -37.441 flat angles P-C4'-P energy: -26.050 tors. eta vs tors. theta energy: -54.895 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: 118 Temperature: 0.900000 Total energy: -709.568940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.568940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.089440 (E_RNA) where: Base-Base interactions energy: -495.915 where: short stacking energy: -210.162 Base-Backbone interact. energy: -0.006 local terms energy: -214.168533 where: bonds (distance) C4'-P energy: -39.582 bonds (distance) P-C4' energy: -42.862 flat angles C4'-P-C4' energy: -37.404 flat angles P-C4'-P energy: -32.186 tors. eta vs tors. theta energy: -62.134 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -701.748126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.748126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.362191 (E_RNA) where: Base-Base interactions energy: -492.245 where: short stacking energy: -205.738 Base-Backbone interact. energy: -0.056 local terms energy: -210.061568 where: bonds (distance) C4'-P energy: -38.777 bonds (distance) P-C4' energy: -35.172 flat angles C4'-P-C4' energy: -40.404 flat angles P-C4'-P energy: -30.919 tors. eta vs tors. theta energy: -64.791 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -677.899247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.899247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.219402 (E_RNA) where: Base-Base interactions energy: -472.181 where: short stacking energy: -196.763 Base-Backbone interact. energy: -0.003 local terms energy: -206.034659 where: bonds (distance) C4'-P energy: -36.202 bonds (distance) P-C4' energy: -32.323 flat angles C4'-P-C4' energy: -41.578 flat angles P-C4'-P energy: -33.619 tors. eta vs tors. theta energy: -62.313 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: 118 Temperature: 1.050000 Total energy: -670.521323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.521323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.699231 (E_RNA) where: Base-Base interactions energy: -466.773 where: short stacking energy: -191.469 Base-Backbone interact. energy: -0.052 local terms energy: -203.874221 where: bonds (distance) C4'-P energy: -33.580 bonds (distance) P-C4' energy: -32.110 flat angles C4'-P-C4' energy: -44.773 flat angles P-C4'-P energy: -28.699 tors. eta vs tors. theta energy: -64.712 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: 5, replica: 6 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -654.916964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.916964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.398615 (E_RNA) where: Base-Base interactions energy: -460.924 where: short stacking energy: -193.084 Base-Backbone interact. energy: -0.076 local terms energy: -194.399341 where: bonds (distance) C4'-P energy: -27.227 bonds (distance) P-C4' energy: -35.972 flat angles C4'-P-C4' energy: -41.672 flat angles P-C4'-P energy: -28.502 tors. eta vs tors. theta energy: -61.026 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -639.467525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.467525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.171509 (E_RNA) where: Base-Base interactions energy: -451.562 where: short stacking energy: -188.590 Base-Backbone interact. energy: 0.157 local terms energy: -188.766958 where: bonds (distance) C4'-P energy: -38.361 bonds (distance) P-C4' energy: -33.903 flat angles C4'-P-C4' energy: -35.179 flat angles P-C4'-P energy: -20.983 tors. eta vs tors. theta energy: -60.340 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -593.682247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.682247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.465909 (E_RNA) where: Base-Base interactions energy: -414.906 where: short stacking energy: -162.530 Base-Backbone interact. energy: -0.186 local terms energy: -179.374314 where: bonds (distance) C4'-P energy: -31.319 bonds (distance) P-C4' energy: -36.610 flat angles C4'-P-C4' energy: -38.419 flat angles P-C4'-P energy: -26.812 tors. eta vs tors. theta energy: -46.215 Dist. restrs. and SS energy: 0.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -586.027051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.027051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.705440 (E_RNA) where: Base-Base interactions energy: -404.596 where: short stacking energy: -166.604 Base-Backbone interact. energy: -0.477 local terms energy: -181.632126 where: bonds (distance) C4'-P energy: -32.010 bonds (distance) P-C4' energy: -31.066 flat angles C4'-P-C4' energy: -39.610 flat angles P-C4'-P energy: -25.723 tors. eta vs tors. theta energy: -53.223 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: 9, replica: 5 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -592.162681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.162681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.707035 (E_RNA) where: Base-Base interactions energy: -413.462 where: short stacking energy: -166.291 Base-Backbone interact. energy: -0.679 local terms energy: -178.565658 where: bonds (distance) C4'-P energy: -35.420 bonds (distance) P-C4' energy: -31.766 flat angles C4'-P-C4' energy: -40.142 flat angles P-C4'-P energy: -24.618 tors. eta vs tors. theta energy: -46.620 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: 2 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -581.680926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.680926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.991773 (E_RNA) where: Base-Base interactions energy: -415.471 where: short stacking energy: -169.581 Base-Backbone interact. energy: -0.115 local terms energy: -166.406185 where: bonds (distance) C4'-P energy: -29.217 bonds (distance) P-C4' energy: -34.029 flat angles C4'-P-C4' energy: -26.991 flat angles P-C4'-P energy: -23.491 tors. eta vs tors. theta energy: -52.678 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: 1, replica: 1 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -700.108262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.108262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.451253 (E_RNA) where: Base-Base interactions energy: -487.496 where: short stacking energy: -204.812 Base-Backbone interact. energy: -0.059 local terms energy: -212.896632 where: bonds (distance) C4'-P energy: -38.767 bonds (distance) P-C4' energy: -34.458 flat angles C4'-P-C4' energy: -42.461 flat angles P-C4'-P energy: -28.829 tors. eta vs tors. theta energy: -68.380 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -693.057667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.057667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.327654 (E_RNA) where: Base-Base interactions energy: -490.592 where: short stacking energy: -212.331 Base-Backbone interact. energy: -0.622 local terms energy: -202.113375 where: bonds (distance) C4'-P energy: -36.756 bonds (distance) P-C4' energy: -33.038 flat angles C4'-P-C4' energy: -43.971 flat angles P-C4'-P energy: -23.887 tors. eta vs tors. theta energy: -64.460 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: 9 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -703.618239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.618239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.066487 (E_RNA) where: Base-Base interactions energy: -491.798 where: short stacking energy: -213.303 Base-Backbone interact. energy: -0.845 local terms energy: -211.423811 where: bonds (distance) C4'-P energy: -31.478 bonds (distance) P-C4' energy: -36.829 flat angles C4'-P-C4' energy: -43.286 flat angles P-C4'-P energy: -31.382 tors. eta vs tors. theta energy: -68.448 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -672.016375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.016375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.516317 (E_RNA) where: Base-Base interactions energy: -465.305 where: short stacking energy: -193.505 Base-Backbone interact. energy: -0.004 local terms energy: -207.207888 where: bonds (distance) C4'-P energy: -42.664 bonds (distance) P-C4' energy: -32.186 flat angles C4'-P-C4' energy: -41.514 flat angles P-C4'-P energy: -33.134 tors. eta vs tors. theta energy: -57.709 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -655.976833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.976833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.125911 (E_RNA) where: Base-Base interactions energy: -469.452 where: short stacking energy: -197.454 Base-Backbone interact. energy: -0.314 local terms energy: -186.359703 where: bonds (distance) C4'-P energy: -31.428 bonds (distance) P-C4' energy: -28.753 flat angles C4'-P-C4' energy: -38.479 flat angles P-C4'-P energy: -24.763 tors. eta vs tors. theta energy: -62.936 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: 6, replica: 7 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -634.504765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.504765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.441979 (E_RNA) where: Base-Base interactions energy: -455.675 where: short stacking energy: -185.560 Base-Backbone interact. energy: -0.715 local terms energy: -179.051829 where: bonds (distance) C4'-P energy: -22.705 bonds (distance) P-C4' energy: -34.168 flat angles C4'-P-C4' energy: -39.390 flat angles P-C4'-P energy: -27.161 tors. eta vs tors. theta energy: -55.628 Dist. restrs. and SS energy: 0.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -609.889253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.889253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.465342 (E_RNA) where: Base-Base interactions energy: -424.939 where: short stacking energy: -163.447 Base-Backbone interact. energy: -0.087 local terms energy: -185.439791 where: bonds (distance) C4'-P energy: -33.756 bonds (distance) P-C4' energy: -40.364 flat angles C4'-P-C4' energy: -37.357 flat angles P-C4'-P energy: -22.416 tors. eta vs tors. theta energy: -51.547 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: 8, replica: 5 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -607.989301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.989301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.820253 (E_RNA) where: Base-Base interactions energy: -432.080 where: short stacking energy: -169.404 Base-Backbone interact. energy: -0.561 local terms energy: -176.179418 where: bonds (distance) C4'-P energy: -37.301 bonds (distance) P-C4' energy: -34.961 flat angles C4'-P-C4' energy: -31.861 flat angles P-C4'-P energy: -21.361 tors. eta vs tors. theta energy: -50.696 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: 9, replica: 8 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -583.537097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.537097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.312427 (E_RNA) where: Base-Base interactions energy: -425.331 where: short stacking energy: -157.121 Base-Backbone interact. energy: -0.047 local terms energy: -158.934289 where: bonds (distance) C4'-P energy: -28.373 bonds (distance) P-C4' energy: -26.072 flat angles C4'-P-C4' energy: -33.581 flat angles P-C4'-P energy: -15.796 tors. eta vs tors. theta energy: -55.112 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: 2 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -546.295525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.295525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.455312 (E_RNA) where: Base-Base interactions energy: -394.235 where: short stacking energy: -141.733 Base-Backbone interact. energy: -0.616 local terms energy: -152.604686 where: bonds (distance) C4'-P energy: -29.905 bonds (distance) P-C4' energy: -35.402 flat angles C4'-P-C4' energy: -33.934 flat angles P-C4'-P energy: -15.482 tors. eta vs tors. theta energy: -37.881 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: 1, replica: 1 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -699.224363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.224363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.447526 (E_RNA) where: Base-Base interactions energy: -498.085 where: short stacking energy: -223.329 Base-Backbone interact. energy: -0.008 local terms energy: -201.354319 where: bonds (distance) C4'-P energy: -26.459 bonds (distance) P-C4' energy: -34.641 flat angles C4'-P-C4' energy: -44.005 flat angles P-C4'-P energy: -28.934 tors. eta vs tors. theta energy: -67.316 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -694.638860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.638860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.113612 (E_RNA) where: Base-Base interactions energy: -475.604 where: short stacking energy: -199.918 Base-Backbone interact. energy: 0.788 local terms energy: -221.297971 where: bonds (distance) C4'-P energy: -37.998 bonds (distance) P-C4' energy: -39.541 flat angles C4'-P-C4' energy: -43.053 flat angles P-C4'-P energy: -34.879 tors. eta vs tors. theta energy: -65.827 Dist. restrs. and SS energy: 1.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -689.192088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.192088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.921376 (E_RNA) where: Base-Base interactions energy: -476.638 where: short stacking energy: -205.566 Base-Backbone interact. energy: 1.075 local terms energy: -214.357766 where: bonds (distance) C4'-P energy: -42.446 bonds (distance) P-C4' energy: -38.619 flat angles C4'-P-C4' energy: -43.809 flat angles P-C4'-P energy: -26.523 tors. eta vs tors. theta energy: -62.960 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -690.407846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.407846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.777053 (E_RNA) where: Base-Base interactions energy: -489.564 where: short stacking energy: -204.823 Base-Backbone interact. energy: -0.018 local terms energy: -201.194252 where: bonds (distance) C4'-P energy: -36.212 bonds (distance) P-C4' energy: -35.558 flat angles C4'-P-C4' energy: -40.498 flat angles P-C4'-P energy: -27.655 tors. eta vs tors. theta energy: -61.271 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: 5, replica: 6 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -666.859629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.859629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.358970 (E_RNA) where: Base-Base interactions energy: -457.323 where: short stacking energy: -203.657 Base-Backbone interact. energy: -0.160 local terms energy: -209.876376 where: bonds (distance) C4'-P energy: -31.875 bonds (distance) P-C4' energy: -38.059 flat angles C4'-P-C4' energy: -44.863 flat angles P-C4'-P energy: -29.787 tors. eta vs tors. theta energy: -65.293 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: 6, replica: 7 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -646.144455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.144455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.562328 (E_RNA) where: Base-Base interactions energy: -460.436 where: short stacking energy: -206.927 Base-Backbone interact. energy: -0.009 local terms energy: -186.118055 where: bonds (distance) C4'-P energy: -25.347 bonds (distance) P-C4' energy: -29.982 flat angles C4'-P-C4' energy: -36.766 flat angles P-C4'-P energy: -30.350 tors. eta vs tors. theta energy: -63.674 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: 5 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -623.962028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.962028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.128726 (E_RNA) where: Base-Base interactions energy: -435.692 where: short stacking energy: -169.685 Base-Backbone interact. energy: -0.180 local terms energy: -188.256661 where: bonds (distance) C4'-P energy: -33.407 bonds (distance) P-C4' energy: -30.395 flat angles C4'-P-C4' energy: -41.326 flat angles P-C4'-P energy: -26.687 tors. eta vs tors. theta energy: -56.441 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: 4 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -607.075323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.075323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.561219 (E_RNA) where: Base-Base interactions energy: -429.885 where: short stacking energy: -172.040 Base-Backbone interact. energy: -0.192 local terms energy: -177.484753 where: bonds (distance) C4'-P energy: -36.062 bonds (distance) P-C4' energy: -28.685 flat angles C4'-P-C4' energy: -37.959 flat angles P-C4'-P energy: -24.322 tors. eta vs tors. theta energy: -50.456 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -570.864353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.864353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.444279 (E_RNA) where: Base-Base interactions energy: -404.070 where: short stacking energy: -167.406 Base-Backbone interact. energy: -0.382 local terms energy: -166.992528 where: bonds (distance) C4'-P energy: -24.894 bonds (distance) P-C4' energy: -33.755 flat angles C4'-P-C4' energy: -36.703 flat angles P-C4'-P energy: -20.400 tors. eta vs tors. theta energy: -51.241 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: 10, replica: 8 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -552.252586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.252586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.554603 (E_RNA) where: Base-Base interactions energy: -396.951 where: short stacking energy: -161.227 Base-Backbone interact. energy: 0.913 local terms energy: -157.517054 where: bonds (distance) C4'-P energy: -33.745 bonds (distance) P-C4' energy: -32.759 flat angles C4'-P-C4' energy: -31.374 flat angles P-C4'-P energy: -11.506 tors. eta vs tors. theta energy: -48.134 Dist. restrs. and SS energy: 1.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -711.414578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.414578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.664918 (E_RNA) where: Base-Base interactions energy: -492.736 where: short stacking energy: -216.577 Base-Backbone interact. energy: -0.611 local terms energy: -218.318396 where: bonds (distance) C4'-P energy: -32.777 bonds (distance) P-C4' energy: -42.798 flat angles C4'-P-C4' energy: -45.040 flat angles P-C4'-P energy: -30.965 tors. eta vs tors. theta energy: -66.739 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: 10 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -696.200266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.200266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.644794 (E_RNA) where: Base-Base interactions energy: -481.511 where: short stacking energy: -199.629 Base-Backbone interact. energy: -0.108 local terms energy: -215.025713 where: bonds (distance) C4'-P energy: -38.070 bonds (distance) P-C4' energy: -43.176 flat angles C4'-P-C4' energy: -45.428 flat angles P-C4'-P energy: -31.158 tors. eta vs tors. theta energy: -57.195 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -676.939436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.939436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.704392 (E_RNA) where: Base-Base interactions energy: -475.585 where: short stacking energy: -199.313 Base-Backbone interact. energy: -0.017 local terms energy: -203.102499 where: bonds (distance) C4'-P energy: -32.944 bonds (distance) P-C4' energy: -40.472 flat angles C4'-P-C4' energy: -41.970 flat angles P-C4'-P energy: -20.996 tors. eta vs tors. theta energy: -66.721 Dist. restrs. and SS energy: 1.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -674.286347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.286347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.746948 (E_RNA) where: Base-Base interactions energy: -467.551 where: short stacking energy: -189.647 Base-Backbone interact. energy: -0.065 local terms energy: -208.131296 where: bonds (distance) C4'-P energy: -39.103 bonds (distance) P-C4' energy: -39.442 flat angles C4'-P-C4' energy: -42.274 flat angles P-C4'-P energy: -29.243 tors. eta vs tors. theta energy: -58.069 Dist. restrs. and SS energy: 1.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -668.496037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.496037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.945212 (E_RNA) where: Base-Base interactions energy: -475.928 where: short stacking energy: -188.297 Base-Backbone interact. energy: -0.253 local terms energy: -192.764266 where: bonds (distance) C4'-P energy: -29.803 bonds (distance) P-C4' energy: -31.067 flat angles C4'-P-C4' energy: -37.063 flat angles P-C4'-P energy: -32.371 tors. eta vs tors. theta energy: -62.460 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: 7 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -650.034519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.034519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.401426 (E_RNA) where: Base-Base interactions energy: -465.063 where: short stacking energy: -195.777 Base-Backbone interact. energy: -0.378 local terms energy: -184.961000 where: bonds (distance) C4'-P energy: -27.801 bonds (distance) P-C4' energy: -36.875 flat angles C4'-P-C4' energy: -36.262 flat angles P-C4'-P energy: -27.229 tors. eta vs tors. theta energy: -56.795 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: 7, replica: 5 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -626.743667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.743667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.111961 (E_RNA) where: Base-Base interactions energy: -453.369 where: short stacking energy: -176.874 Base-Backbone interact. energy: -0.117 local terms energy: -173.625523 where: bonds (distance) C4'-P energy: -26.799 bonds (distance) P-C4' energy: -33.094 flat angles C4'-P-C4' energy: -30.651 flat angles P-C4'-P energy: -27.521 tors. eta vs tors. theta energy: -55.560 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: 4 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -614.169217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.169217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.304845 (E_RNA) where: Base-Base interactions energy: -444.693 where: short stacking energy: -171.334 Base-Backbone interact. energy: -0.119 local terms energy: -169.492665 where: bonds (distance) C4'-P energy: -28.942 bonds (distance) P-C4' energy: -36.143 flat angles C4'-P-C4' energy: -33.581 flat angles P-C4'-P energy: -20.742 tors. eta vs tors. theta energy: -50.085 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: 2 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -550.065542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.065542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.300471 (E_RNA) where: Base-Base interactions energy: -396.908 where: short stacking energy: -159.613 Base-Backbone interact. energy: -0.432 local terms energy: -152.960449 where: bonds (distance) C4'-P energy: -37.207 bonds (distance) P-C4' energy: -31.487 flat angles C4'-P-C4' energy: -25.095 flat angles P-C4'-P energy: -10.267 tors. eta vs tors. theta energy: -48.904 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: 8 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -569.244075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.244075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.853151 (E_RNA) where: Base-Base interactions energy: -398.268 where: short stacking energy: -169.877 Base-Backbone interact. energy: 1.772 local terms energy: -173.357756 where: bonds (distance) C4'-P energy: -31.793 bonds (distance) P-C4' energy: -36.518 flat angles C4'-P-C4' energy: -36.952 flat angles P-C4'-P energy: -19.550 tors. eta vs tors. theta energy: -48.545 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: 10 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -695.059106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.059106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.557987 (E_RNA) where: Base-Base interactions energy: -481.332 where: short stacking energy: -200.942 Base-Backbone interact. energy: -0.002 local terms energy: -214.224637 where: bonds (distance) C4'-P energy: -39.305 bonds (distance) P-C4' energy: -39.797 flat angles C4'-P-C4' energy: -43.438 flat angles P-C4'-P energy: -29.646 tors. eta vs tors. theta energy: -62.039 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: 1 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -696.445211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.445211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.579947 (E_RNA) where: Base-Base interactions energy: -488.745 where: short stacking energy: -200.705 Base-Backbone interact. energy: -0.168 local terms energy: -208.667362 where: bonds (distance) C4'-P energy: -38.036 bonds (distance) P-C4' energy: -34.901 flat angles C4'-P-C4' energy: -44.867 flat angles P-C4'-P energy: -28.372 tors. eta vs tors. theta energy: -62.491 Dist. restrs. and SS energy: 1.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -694.240757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.240757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.736231 (E_RNA) where: Base-Base interactions energy: -489.030 where: short stacking energy: -194.621 Base-Backbone interact. energy: -0.173 local terms energy: -205.532986 where: bonds (distance) C4'-P energy: -38.507 bonds (distance) P-C4' energy: -33.736 flat angles C4'-P-C4' energy: -43.377 flat angles P-C4'-P energy: -27.320 tors. eta vs tors. theta energy: -62.594 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -668.656239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.656239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.290908 (E_RNA) where: Base-Base interactions energy: -477.393 where: short stacking energy: -206.304 Base-Backbone interact. energy: -0.143 local terms energy: -191.754879 where: bonds (distance) C4'-P energy: -25.134 bonds (distance) P-C4' energy: -35.108 flat angles C4'-P-C4' energy: -42.906 flat angles P-C4'-P energy: -26.053 tors. eta vs tors. theta energy: -62.554 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: 5, replica: 7 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -637.401367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.401367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.549492 (E_RNA) where: Base-Base interactions energy: -442.716 where: short stacking energy: -181.462 Base-Backbone interact. energy: 0.115 local terms energy: -194.948328 where: bonds (distance) C4'-P energy: -34.823 bonds (distance) P-C4' energy: -28.614 flat angles C4'-P-C4' energy: -42.276 flat angles P-C4'-P energy: -33.199 tors. eta vs tors. theta energy: -56.037 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -632.648429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.648429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.349782 (E_RNA) where: Base-Base interactions energy: -459.518 where: short stacking energy: -179.986 Base-Backbone interact. energy: -0.256 local terms energy: -173.576464 where: bonds (distance) C4'-P energy: -25.793 bonds (distance) P-C4' energy: -35.946 flat angles C4'-P-C4' energy: -35.382 flat angles P-C4'-P energy: -25.601 tors. eta vs tors. theta energy: -50.856 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -606.542063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.542063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.706946 (E_RNA) where: Base-Base interactions energy: -428.885 where: short stacking energy: -158.784 Base-Backbone interact. energy: -0.336 local terms energy: -177.486332 where: bonds (distance) C4'-P energy: -33.898 bonds (distance) P-C4' energy: -31.263 flat angles C4'-P-C4' energy: -42.524 flat angles P-C4'-P energy: -22.268 tors. eta vs tors. theta energy: -47.534 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: 8, replica: 5 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -613.387264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.387264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.979452 (E_RNA) where: Base-Base interactions energy: -444.704 where: short stacking energy: -182.822 Base-Backbone interact. energy: -0.219 local terms energy: -169.055841 where: bonds (distance) C4'-P energy: -27.794 bonds (distance) P-C4' energy: -23.275 flat angles C4'-P-C4' energy: -38.902 flat angles P-C4'-P energy: -27.485 tors. eta vs tors. theta energy: -51.600 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -565.222544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.222544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.001965 (E_RNA) where: Base-Base interactions energy: -413.367 where: short stacking energy: -149.348 Base-Backbone interact. energy: -0.169 local terms energy: -152.466492 where: bonds (distance) C4'-P energy: -32.861 bonds (distance) P-C4' energy: -33.414 flat angles C4'-P-C4' energy: -27.150 flat angles P-C4'-P energy: -12.179 tors. eta vs tors. theta energy: -46.863 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: 10, replica: 8 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -574.851935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.851935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.382900 (E_RNA) where: Base-Base interactions energy: -396.543 where: short stacking energy: -162.438 Base-Backbone interact. energy: 0.229 local terms energy: -179.068312 where: bonds (distance) C4'-P energy: -29.071 bonds (distance) P-C4' energy: -37.235 flat angles C4'-P-C4' energy: -36.280 flat angles P-C4'-P energy: -27.529 tors. eta vs tors. theta energy: -48.954 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: 10 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -715.021249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.021249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.918483 (E_RNA) where: Base-Base interactions energy: -503.732 where: short stacking energy: -203.465 Base-Backbone interact. energy: -0.006 local terms energy: -212.180419 where: bonds (distance) C4'-P energy: -35.659 bonds (distance) P-C4' energy: -40.676 flat angles C4'-P-C4' energy: -42.271 flat angles P-C4'-P energy: -29.099 tors. eta vs tors. theta energy: -64.475 Dist. restrs. and SS energy: 0.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -703.172495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.172495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.111113 (E_RNA) where: Base-Base interactions energy: -505.738 where: short stacking energy: -199.072 Base-Backbone interact. energy: -0.071 local terms energy: -198.302563 where: bonds (distance) C4'-P energy: -34.586 bonds (distance) P-C4' energy: -35.554 flat angles C4'-P-C4' energy: -35.943 flat angles P-C4'-P energy: -29.522 tors. eta vs tors. theta energy: -62.698 Dist. restrs. and SS energy: 0.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -704.502350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.502350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.770704 (E_RNA) where: Base-Base interactions energy: -492.323 where: short stacking energy: -211.452 Base-Backbone interact. energy: -0.225 local terms energy: -212.223149 where: bonds (distance) C4'-P energy: -38.320 bonds (distance) P-C4' energy: -33.428 flat angles C4'-P-C4' energy: -42.438 flat angles P-C4'-P energy: -29.457 tors. eta vs tors. theta energy: -68.580 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: 3 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -689.012296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.012296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.540865 (E_RNA) where: Base-Base interactions energy: -490.218 where: short stacking energy: -201.579 Base-Backbone interact. energy: -0.040 local terms energy: -199.282817 where: bonds (distance) C4'-P energy: -34.672 bonds (distance) P-C4' energy: -36.622 flat angles C4'-P-C4' energy: -39.889 flat angles P-C4'-P energy: -27.381 tors. eta vs tors. theta energy: -60.719 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: 5, replica: 7 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -656.779942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.779942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.915662 (E_RNA) where: Base-Base interactions energy: -465.032 where: short stacking energy: -194.634 Base-Backbone interact. energy: -0.321 local terms energy: -191.562833 where: bonds (distance) C4'-P energy: -37.401 bonds (distance) P-C4' energy: -33.483 flat angles C4'-P-C4' energy: -35.968 flat angles P-C4'-P energy: -28.828 tors. eta vs tors. theta energy: -55.882 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -641.054453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.054453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.215000 (E_RNA) where: Base-Base interactions energy: -460.834 where: short stacking energy: -182.956 Base-Backbone interact. energy: 0.959 local terms energy: -181.339906 where: bonds (distance) C4'-P energy: -28.419 bonds (distance) P-C4' energy: -29.084 flat angles C4'-P-C4' energy: -39.870 flat angles P-C4'-P energy: -28.456 tors. eta vs tors. theta energy: -55.511 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: 7, replica: 9 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -626.576863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.576863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.008692 (E_RNA) where: Base-Base interactions energy: -438.595 where: short stacking energy: -187.643 Base-Backbone interact. energy: -0.061 local terms energy: -188.352787 where: bonds (distance) C4'-P energy: -36.908 bonds (distance) P-C4' energy: -36.051 flat angles C4'-P-C4' energy: -36.275 flat angles P-C4'-P energy: -22.146 tors. eta vs tors. theta energy: -56.972 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: 8, replica: 2 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -585.912978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.912978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.765591 (E_RNA) where: Base-Base interactions energy: -417.590 where: short stacking energy: -169.772 Base-Backbone interact. energy: -0.087 local terms energy: -169.088671 where: bonds (distance) C4'-P energy: -28.121 bonds (distance) P-C4' energy: -25.244 flat angles C4'-P-C4' energy: -39.942 flat angles P-C4'-P energy: -23.541 tors. eta vs tors. theta energy: -52.241 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: 9, replica: 5 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -587.416237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.416237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.027842 (E_RNA) where: Base-Base interactions energy: -419.807 where: short stacking energy: -164.769 Base-Backbone interact. energy: 1.139 local terms energy: -169.359611 where: bonds (distance) C4'-P energy: -24.517 bonds (distance) P-C4' energy: -35.615 flat angles C4'-P-C4' energy: -36.614 flat angles P-C4'-P energy: -27.945 tors. eta vs tors. theta energy: -44.669 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: 10, replica: 8 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -580.443931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.443931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.763929 (E_RNA) where: Base-Base interactions energy: -421.326 where: short stacking energy: -176.464 Base-Backbone interact. energy: 5.773 local terms energy: -165.210504 where: bonds (distance) C4'-P energy: -22.397 bonds (distance) P-C4' energy: -37.600 flat angles C4'-P-C4' energy: -34.939 flat angles P-C4'-P energy: -21.073 tors. eta vs tors. theta energy: -49.201 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: 1, replica: 10 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -713.749626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.749626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.843202 (E_RNA) where: Base-Base interactions energy: -502.671 where: short stacking energy: -216.138 Base-Backbone interact. energy: -0.584 local terms energy: -210.588876 where: bonds (distance) C4'-P energy: -37.948 bonds (distance) P-C4' energy: -37.170 flat angles C4'-P-C4' energy: -37.249 flat angles P-C4'-P energy: -33.038 tors. eta vs tors. theta energy: -65.184 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: 2, replica: 6 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -698.991972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.991972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.077949 (E_RNA) where: Base-Base interactions energy: -492.248 where: short stacking energy: -208.576 Base-Backbone interact. energy: 0.620 local terms energy: -207.449512 where: bonds (distance) C4'-P energy: -39.468 bonds (distance) P-C4' energy: -34.801 flat angles C4'-P-C4' energy: -38.356 flat angles P-C4'-P energy: -28.965 tors. eta vs tors. theta energy: -65.860 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -687.645014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.645014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.249752 (E_RNA) where: Base-Base interactions energy: -488.350 where: short stacking energy: -195.846 Base-Backbone interact. energy: -0.357 local terms energy: -199.542349 where: bonds (distance) C4'-P energy: -35.826 bonds (distance) P-C4' energy: -36.718 flat angles C4'-P-C4' energy: -34.901 flat angles P-C4'-P energy: -28.232 tors. eta vs tors. theta energy: -63.866 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -666.842665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.842665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.518480 (E_RNA) where: Base-Base interactions energy: -463.207 where: short stacking energy: -189.315 Base-Backbone interact. energy: -0.822 local terms energy: -203.488863 where: bonds (distance) C4'-P energy: -35.467 bonds (distance) P-C4' energy: -35.735 flat angles C4'-P-C4' energy: -40.961 flat angles P-C4'-P energy: -28.693 tors. eta vs tors. theta energy: -62.633 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: 4 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -652.115518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.115518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.560974 (E_RNA) where: Base-Base interactions energy: -457.052 where: short stacking energy: -187.610 Base-Backbone interact. energy: 1.705 local terms energy: -197.214234 where: bonds (distance) C4'-P energy: -34.887 bonds (distance) P-C4' energy: -43.014 flat angles C4'-P-C4' energy: -35.961 flat angles P-C4'-P energy: -30.513 tors. eta vs tors. theta energy: -52.840 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: 6, replica: 7 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -635.206293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.206293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.739933 (E_RNA) where: Base-Base interactions energy: -460.361 where: short stacking energy: -190.247 Base-Backbone interact. energy: -0.301 local terms energy: -175.077942 where: bonds (distance) C4'-P energy: -23.803 bonds (distance) P-C4' energy: -27.626 flat angles C4'-P-C4' energy: -41.095 flat angles P-C4'-P energy: -28.869 tors. eta vs tors. theta energy: -53.685 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -583.814170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.814170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.684308 (E_RNA) where: Base-Base interactions energy: -419.977 where: short stacking energy: -165.573 Base-Backbone interact. energy: -1.422 local terms energy: -163.285282 where: bonds (distance) C4'-P energy: -39.060 bonds (distance) P-C4' energy: -39.223 flat angles C4'-P-C4' energy: -26.473 flat angles P-C4'-P energy: -16.612 tors. eta vs tors. theta energy: -41.918 Dist. restrs. and SS energy: 0.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -614.000324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.000324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.197787 (E_RNA) where: Base-Base interactions energy: -439.186 where: short stacking energy: -175.769 Base-Backbone interact. energy: -0.033 local terms energy: -174.978406 where: bonds (distance) C4'-P energy: -29.165 bonds (distance) P-C4' energy: -35.770 flat angles C4'-P-C4' energy: -31.299 flat angles P-C4'-P energy: -24.276 tors. eta vs tors. theta energy: -54.468 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: 9, replica: 5 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -588.960172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.960172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.403467 (E_RNA) where: Base-Base interactions energy: -416.151 where: short stacking energy: -168.372 Base-Backbone interact. energy: -0.311 local terms energy: -172.941110 where: bonds (distance) C4'-P energy: -27.093 bonds (distance) P-C4' energy: -27.444 flat angles C4'-P-C4' energy: -39.324 flat angles P-C4'-P energy: -27.977 tors. eta vs tors. theta energy: -51.103 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: 8 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -576.060474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.060474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.882280 (E_RNA) where: Base-Base interactions energy: -399.577 where: short stacking energy: -165.991 Base-Backbone interact. energy: 1.895 local terms energy: -179.200351 where: bonds (distance) C4'-P energy: -23.546 bonds (distance) P-C4' energy: -36.702 flat angles C4'-P-C4' energy: -38.483 flat angles P-C4'-P energy: -30.967 tors. eta vs tors. theta energy: -49.502 Dist. restrs. and SS energy: 0.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -721.838800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.838800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.006198 (E_RNA) where: Base-Base interactions energy: -499.816 where: short stacking energy: -215.061 Base-Backbone interact. energy: -0.362 local terms energy: -221.828369 where: bonds (distance) C4'-P energy: -38.792 bonds (distance) P-C4' energy: -38.927 flat angles C4'-P-C4' energy: -45.528 flat angles P-C4'-P energy: -34.935 tors. eta vs tors. theta energy: -63.646 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: 1 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -687.172502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.172502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.340456 (E_RNA) where: Base-Base interactions energy: -472.537 where: short stacking energy: -200.309 Base-Backbone interact. energy: -0.088 local terms energy: -215.715642 where: bonds (distance) C4'-P energy: -38.801 bonds (distance) P-C4' energy: -41.709 flat angles C4'-P-C4' energy: -42.820 flat angles P-C4'-P energy: -26.969 tors. eta vs tors. theta energy: -65.417 Dist. restrs. and SS energy: 1.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -685.332928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.332928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.850516 (E_RNA) where: Base-Base interactions energy: -474.802 where: short stacking energy: -197.882 Base-Backbone interact. energy: -0.176 local terms energy: -210.872599 where: bonds (distance) C4'-P energy: -35.698 bonds (distance) P-C4' energy: -36.446 flat angles C4'-P-C4' energy: -45.189 flat angles P-C4'-P energy: -31.073 tors. eta vs tors. theta energy: -62.466 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: 4 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -664.515722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.515722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.588172 (E_RNA) where: Base-Base interactions energy: -467.373 where: short stacking energy: -202.751 Base-Backbone interact. energy: 0.548 local terms energy: -199.762882 where: bonds (distance) C4'-P energy: -32.816 bonds (distance) P-C4' energy: -30.440 flat angles C4'-P-C4' energy: -42.631 flat angles P-C4'-P energy: -30.218 tors. eta vs tors. theta energy: -63.657 Dist. restrs. and SS energy: 2.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -662.356153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.356153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.627535 (E_RNA) where: Base-Base interactions energy: -461.095 where: short stacking energy: -189.667 Base-Backbone interact. energy: -0.239 local terms energy: -201.293695 where: bonds (distance) C4'-P energy: -38.635 bonds (distance) P-C4' energy: -32.481 flat angles C4'-P-C4' energy: -40.244 flat angles P-C4'-P energy: -32.073 tors. eta vs tors. theta energy: -57.861 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -633.317133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.317133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.817032 (E_RNA) where: Base-Base interactions energy: -455.268 where: short stacking energy: -187.668 Base-Backbone interact. energy: -0.054 local terms energy: -178.495750 where: bonds (distance) C4'-P energy: -25.581 bonds (distance) P-C4' energy: -24.097 flat angles C4'-P-C4' energy: -41.220 flat angles P-C4'-P energy: -29.970 tors. eta vs tors. theta energy: -57.627 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: 7 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -615.825555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.825555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.419703 (E_RNA) where: Base-Base interactions energy: -438.705 where: short stacking energy: -177.359 Base-Backbone interact. energy: -0.076 local terms energy: -177.639191 where: bonds (distance) C4'-P energy: -36.760 bonds (distance) P-C4' energy: -36.303 flat angles C4'-P-C4' energy: -30.714 flat angles P-C4'-P energy: -21.048 tors. eta vs tors. theta energy: -52.814 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: 8, replica: 5 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -606.084394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.084394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.162635 (E_RNA) where: Base-Base interactions energy: -429.051 where: short stacking energy: -158.819 Base-Backbone interact. energy: -0.462 local terms energy: -176.650291 where: bonds (distance) C4'-P energy: -30.738 bonds (distance) P-C4' energy: -33.332 flat angles C4'-P-C4' energy: -35.803 flat angles P-C4'-P energy: -29.163 tors. eta vs tors. theta energy: -47.616 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -606.868977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.868977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.336236 (E_RNA) where: Base-Base interactions energy: -420.837 where: short stacking energy: -168.354 Base-Backbone interact. energy: -0.280 local terms energy: -186.219444 where: bonds (distance) C4'-P energy: -37.276 bonds (distance) P-C4' energy: -36.490 flat angles C4'-P-C4' energy: -34.538 flat angles P-C4'-P energy: -24.179 tors. eta vs tors. theta energy: -53.737 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -579.192066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.192066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.224418 (E_RNA) where: Base-Base interactions energy: -412.684 where: short stacking energy: -170.746 Base-Backbone interact. energy: -0.272 local terms energy: -167.268363 where: bonds (distance) C4'-P energy: -30.383 bonds (distance) P-C4' energy: -30.303 flat angles C4'-P-C4' energy: -34.387 flat angles P-C4'-P energy: -21.870 tors. eta vs tors. theta energy: -50.325 Dist. restrs. and SS energy: 1.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -707.561995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.561995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.999657 (E_RNA) where: Base-Base interactions energy: -500.739 where: short stacking energy: -203.688 Base-Backbone interact. energy: -0.001 local terms energy: -207.258834 where: bonds (distance) C4'-P energy: -33.866 bonds (distance) P-C4' energy: -42.899 flat angles C4'-P-C4' energy: -41.083 flat angles P-C4'-P energy: -29.269 tors. eta vs tors. theta energy: -60.142 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -692.462945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.462945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.823361 (E_RNA) where: Base-Base interactions energy: -482.525 where: short stacking energy: -203.663 Base-Backbone interact. energy: -0.265 local terms energy: -210.033307 where: bonds (distance) C4'-P energy: -35.719 bonds (distance) P-C4' energy: -39.393 flat angles C4'-P-C4' energy: -40.084 flat angles P-C4'-P energy: -30.962 tors. eta vs tors. theta energy: -63.875 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -676.273559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.273559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.367025 (E_RNA) where: Base-Base interactions energy: -459.818 where: short stacking energy: -192.688 Base-Backbone interact. energy: -0.124 local terms energy: -216.424615 where: bonds (distance) C4'-P energy: -37.973 bonds (distance) P-C4' energy: -42.935 flat angles C4'-P-C4' energy: -43.798 flat angles P-C4'-P energy: -31.269 tors. eta vs tors. theta energy: -60.450 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: 6 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -668.521880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.521880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.733160 (E_RNA) where: Base-Base interactions energy: -465.585 where: short stacking energy: -205.293 Base-Backbone interact. energy: 1.991 local terms energy: -205.139572 where: bonds (distance) C4'-P energy: -30.011 bonds (distance) P-C4' energy: -36.262 flat angles C4'-P-C4' energy: -43.183 flat angles P-C4'-P energy: -32.306 tors. eta vs tors. theta energy: -63.377 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: 2 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -664.670924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.670924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.131886 (E_RNA) where: Base-Base interactions energy: -467.395 where: short stacking energy: -190.210 Base-Backbone interact. energy: -0.077 local terms energy: -197.660231 where: bonds (distance) C4'-P energy: -35.322 bonds (distance) P-C4' energy: -26.906 flat angles C4'-P-C4' energy: -42.636 flat angles P-C4'-P energy: -32.021 tors. eta vs tors. theta energy: -60.775 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: 6, replica: 3 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -638.458007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.458007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.808772 (E_RNA) where: Base-Base interactions energy: -446.291 where: short stacking energy: -176.313 Base-Backbone interact. energy: -0.336 local terms energy: -192.182439 where: bonds (distance) C4'-P energy: -30.566 bonds (distance) P-C4' energy: -37.107 flat angles C4'-P-C4' energy: -44.710 flat angles P-C4'-P energy: -28.651 tors. eta vs tors. theta energy: -51.148 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: 7, replica: 7 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -629.029339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.029339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.615339 (E_RNA) where: Base-Base interactions energy: -433.636 where: short stacking energy: -172.002 Base-Backbone interact. energy: -0.205 local terms energy: -195.774322 where: bonds (distance) C4'-P energy: -34.828 bonds (distance) P-C4' energy: -35.109 flat angles C4'-P-C4' energy: -41.537 flat angles P-C4'-P energy: -28.122 tors. eta vs tors. theta energy: -56.178 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: 8, replica: 5 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -620.313722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.313722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.679344 (E_RNA) where: Base-Base interactions energy: -433.414 where: short stacking energy: -173.742 Base-Backbone interact. energy: -0.093 local terms energy: -187.173174 where: bonds (distance) C4'-P energy: -32.645 bonds (distance) P-C4' energy: -27.219 flat angles C4'-P-C4' energy: -42.481 flat angles P-C4'-P energy: -30.074 tors. eta vs tors. theta energy: -54.754 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: 9 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -614.631696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.631696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.904104 (E_RNA) where: Base-Base interactions energy: -426.348 where: short stacking energy: -169.411 Base-Backbone interact. energy: -0.453 local terms energy: -188.102699 where: bonds (distance) C4'-P energy: -32.788 bonds (distance) P-C4' energy: -33.455 flat angles C4'-P-C4' energy: -37.984 flat angles P-C4'-P energy: -26.240 tors. eta vs tors. theta energy: -57.636 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: 8 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -584.405149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.405149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.655200 (E_RNA) where: Base-Base interactions energy: -412.091 where: short stacking energy: -169.830 Base-Backbone interact. energy: -0.112 local terms energy: -172.451513 where: bonds (distance) C4'-P energy: -28.001 bonds (distance) P-C4' energy: -25.697 flat angles C4'-P-C4' energy: -40.459 flat angles P-C4'-P energy: -32.500 tors. eta vs tors. theta energy: -45.795 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: 1, replica: 10 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -708.928913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.928913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.257285 (E_RNA) where: Base-Base interactions energy: -491.570 where: short stacking energy: -216.009 Base-Backbone interact. energy: -0.057 local terms energy: -217.631066 where: bonds (distance) C4'-P energy: -38.234 bonds (distance) P-C4' energy: -35.680 flat angles C4'-P-C4' energy: -44.500 flat angles P-C4'-P energy: -32.289 tors. eta vs tors. theta energy: -66.927 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: 1 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -695.592980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.592980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.445944 (E_RNA) where: Base-Base interactions energy: -483.927 where: short stacking energy: -208.633 Base-Backbone interact. energy: -0.007 local terms energy: -212.511461 where: bonds (distance) C4'-P energy: -37.031 bonds (distance) P-C4' energy: -33.461 flat angles C4'-P-C4' energy: -43.541 flat angles P-C4'-P energy: -32.661 tors. eta vs tors. theta energy: -65.817 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: 4 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -681.866816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.866816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.690666 (E_RNA) where: Base-Base interactions energy: -487.631 where: short stacking energy: -202.822 Base-Backbone interact. energy: 1.552 local terms energy: -196.611894 where: bonds (distance) C4'-P energy: -30.342 bonds (distance) P-C4' energy: -36.277 flat angles C4'-P-C4' energy: -41.746 flat angles P-C4'-P energy: -26.735 tors. eta vs tors. theta energy: -61.512 Dist. restrs. and SS energy: 0.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -657.662500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.662500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.072307 (E_RNA) where: Base-Base interactions energy: -461.893 where: short stacking energy: -195.675 Base-Backbone interact. energy: 2.228 local terms energy: -198.408021 where: bonds (distance) C4'-P energy: -40.179 bonds (distance) P-C4' energy: -32.194 flat angles C4'-P-C4' energy: -41.882 flat angles P-C4'-P energy: -27.126 tors. eta vs tors. theta energy: -57.028 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: 2 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -665.520492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.520492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.952963 (E_RNA) where: Base-Base interactions energy: -482.347 where: short stacking energy: -200.973 Base-Backbone interact. energy: -0.194 local terms energy: -183.411886 where: bonds (distance) C4'-P energy: -31.575 bonds (distance) P-C4' energy: -27.057 flat angles C4'-P-C4' energy: -40.690 flat angles P-C4'-P energy: -22.730 tors. eta vs tors. theta energy: -61.359 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -632.458871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.458871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.231512 (E_RNA) where: Base-Base interactions energy: -447.255 where: short stacking energy: -176.570 Base-Backbone interact. energy: 2.623 local terms energy: -188.599046 where: bonds (distance) C4'-P energy: -35.832 bonds (distance) P-C4' energy: -34.592 flat angles C4'-P-C4' energy: -35.379 flat angles P-C4'-P energy: -27.282 tors. eta vs tors. theta energy: -55.514 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: 7, replica: 3 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -615.096334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.096334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.551300 (E_RNA) where: Base-Base interactions energy: -443.588 where: short stacking energy: -176.302 Base-Backbone interact. energy: -0.237 local terms energy: -171.727097 where: bonds (distance) C4'-P energy: -33.171 bonds (distance) P-C4' energy: -30.477 flat angles C4'-P-C4' energy: -36.334 flat angles P-C4'-P energy: -24.080 tors. eta vs tors. theta energy: -47.666 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -634.537028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.537028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.642701 (E_RNA) where: Base-Base interactions energy: -446.073 where: short stacking energy: -171.075 Base-Backbone interact. energy: -0.061 local terms energy: -188.508464 where: bonds (distance) C4'-P energy: -34.323 bonds (distance) P-C4' energy: -33.298 flat angles C4'-P-C4' energy: -41.720 flat angles P-C4'-P energy: -25.264 tors. eta vs tors. theta energy: -53.905 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: 9, replica: 5 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -576.039278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.039278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.373344 (E_RNA) where: Base-Base interactions energy: -414.840 where: short stacking energy: -164.830 Base-Backbone interact. energy: -1.026 local terms energy: -160.507001 where: bonds (distance) C4'-P energy: -21.330 bonds (distance) P-C4' energy: -33.449 flat angles C4'-P-C4' energy: -31.936 flat angles P-C4'-P energy: -19.905 tors. eta vs tors. theta energy: -53.886 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: 8 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -582.425893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.425893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.158310 (E_RNA) where: Base-Base interactions energy: -430.945 where: short stacking energy: -167.246 Base-Backbone interact. energy: 0.692 local terms energy: -152.904826 where: bonds (distance) C4'-P energy: -27.786 bonds (distance) P-C4' energy: -28.809 flat angles C4'-P-C4' energy: -33.051 flat angles P-C4'-P energy: -15.854 tors. eta vs tors. theta energy: -47.406 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: 1, replica: 1 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -706.245358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.245358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.749614 (E_RNA) where: Base-Base interactions energy: -501.049 where: short stacking energy: -210.807 Base-Backbone interact. energy: -0.092 local terms energy: -205.608470 where: bonds (distance) C4'-P energy: -34.916 bonds (distance) P-C4' energy: -36.154 flat angles C4'-P-C4' energy: -39.447 flat angles P-C4'-P energy: -29.744 tors. eta vs tors. theta energy: -65.347 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: 10 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -700.737177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.737177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.463676 (E_RNA) where: Base-Base interactions energy: -486.256 where: short stacking energy: -216.529 Base-Backbone interact. energy: -0.010 local terms energy: -215.197899 where: bonds (distance) C4'-P energy: -36.673 bonds (distance) P-C4' energy: -43.487 flat angles C4'-P-C4' energy: -42.934 flat angles P-C4'-P energy: -23.943 tors. eta vs tors. theta energy: -68.160 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -698.206858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.206858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.743137 (E_RNA) where: Base-Base interactions energy: -493.955 where: short stacking energy: -203.183 Base-Backbone interact. energy: -0.395 local terms energy: -204.393247 where: bonds (distance) C4'-P energy: -29.652 bonds (distance) P-C4' energy: -38.768 flat angles C4'-P-C4' energy: -42.086 flat angles P-C4'-P energy: -29.986 tors. eta vs tors. theta energy: -63.901 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -671.303731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.303731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.799955 (E_RNA) where: Base-Base interactions energy: -467.141 where: short stacking energy: -191.871 Base-Backbone interact. energy: -0.007 local terms energy: -204.651384 where: bonds (distance) C4'-P energy: -34.105 bonds (distance) P-C4' energy: -35.851 flat angles C4'-P-C4' energy: -42.543 flat angles P-C4'-P energy: -28.922 tors. eta vs tors. theta energy: -63.230 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: 7 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -651.881843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.881843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.158371 (E_RNA) where: Base-Base interactions energy: -457.052 where: short stacking energy: -192.996 Base-Backbone interact. energy: -0.700 local terms energy: -194.406416 where: bonds (distance) C4'-P energy: -44.777 bonds (distance) P-C4' energy: -28.028 flat angles C4'-P-C4' energy: -42.939 flat angles P-C4'-P energy: -23.720 tors. eta vs tors. theta energy: -54.942 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: 2 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -658.374775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.374775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.587030 (E_RNA) where: Base-Base interactions energy: -464.686 where: short stacking energy: -194.987 Base-Backbone interact. energy: -0.567 local terms energy: -193.334017 where: bonds (distance) C4'-P energy: -30.656 bonds (distance) P-C4' energy: -32.810 flat angles C4'-P-C4' energy: -42.217 flat angles P-C4'-P energy: -30.268 tors. eta vs tors. theta energy: -57.384 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: 3 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -605.935357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.935357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.389276 (E_RNA) where: Base-Base interactions energy: -430.896 where: short stacking energy: -180.019 Base-Backbone interact. energy: 1.203 local terms energy: -176.696408 where: bonds (distance) C4'-P energy: -33.131 bonds (distance) P-C4' energy: -30.628 flat angles C4'-P-C4' energy: -39.349 flat angles P-C4'-P energy: -22.143 tors. eta vs tors. theta energy: -51.446 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: 9 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -603.280673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.280673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.938032 (E_RNA) where: Base-Base interactions energy: -429.647 where: short stacking energy: -174.220 Base-Backbone interact. energy: 0.307 local terms energy: -174.598225 where: bonds (distance) C4'-P energy: -32.269 bonds (distance) P-C4' energy: -28.577 flat angles C4'-P-C4' energy: -34.100 flat angles P-C4'-P energy: -26.408 tors. eta vs tors. theta energy: -53.244 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: 8 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -597.998007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.998007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.416727 (E_RNA) where: Base-Base interactions energy: -425.420 where: short stacking energy: -160.868 Base-Backbone interact. energy: -0.726 local terms energy: -172.270336 where: bonds (distance) C4'-P energy: -32.889 bonds (distance) P-C4' energy: -31.803 flat angles C4'-P-C4' energy: -37.366 flat angles P-C4'-P energy: -24.196 tors. eta vs tors. theta energy: -46.017 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: 5 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -557.368665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.368665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.788218 (E_RNA) where: Base-Base interactions energy: -403.274 where: short stacking energy: -164.309 Base-Backbone interact. energy: -0.085 local terms energy: -154.429655 where: bonds (distance) C4'-P energy: -26.431 bonds (distance) P-C4' energy: -35.278 flat angles C4'-P-C4' energy: -25.232 flat angles P-C4'-P energy: -19.887 tors. eta vs tors. theta energy: -47.603 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: 1, replica: 1 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -717.794220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.794220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.128053 (E_RNA) where: Base-Base interactions energy: -497.759 where: short stacking energy: -214.691 Base-Backbone interact. energy: -0.640 local terms energy: -219.728858 where: bonds (distance) C4'-P energy: -40.964 bonds (distance) P-C4' energy: -35.259 flat angles C4'-P-C4' energy: -45.192 flat angles P-C4'-P energy: -31.692 tors. eta vs tors. theta energy: -66.622 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -710.210374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.210374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.932670 (E_RNA) where: Base-Base interactions energy: -497.415 where: short stacking energy: -215.131 Base-Backbone interact. energy: -0.109 local terms energy: -213.408523 where: bonds (distance) C4'-P energy: -32.761 bonds (distance) P-C4' energy: -39.618 flat angles C4'-P-C4' energy: -41.768 flat angles P-C4'-P energy: -32.513 tors. eta vs tors. theta energy: -66.749 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -696.499675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.499675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.173747 (E_RNA) where: Base-Base interactions energy: -487.763 where: short stacking energy: -203.651 Base-Backbone interact. energy: -0.004 local terms energy: -210.406914 where: bonds (distance) C4'-P energy: -37.526 bonds (distance) P-C4' energy: -36.959 flat angles C4'-P-C4' energy: -42.799 flat angles P-C4'-P energy: -26.155 tors. eta vs tors. theta energy: -66.968 Dist. restrs. and SS energy: 1.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -661.690503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.690503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.953280 (E_RNA) where: Base-Base interactions energy: -465.970 where: short stacking energy: -188.146 Base-Backbone interact. energy: -0.046 local terms energy: -195.937219 where: bonds (distance) C4'-P energy: -34.668 bonds (distance) P-C4' energy: -39.869 flat angles C4'-P-C4' energy: -38.621 flat angles P-C4'-P energy: -25.552 tors. eta vs tors. theta energy: -57.227 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: 6 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -659.864108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.864108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.575261 (E_RNA) where: Base-Base interactions energy: -464.050 where: short stacking energy: -192.253 Base-Backbone interact. energy: 0.747 local terms energy: -197.271441 where: bonds (distance) C4'-P energy: -28.563 bonds (distance) P-C4' energy: -35.434 flat angles C4'-P-C4' energy: -40.566 flat angles P-C4'-P energy: -27.900 tors. eta vs tors. theta energy: -64.809 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -640.318859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.318859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.566362 (E_RNA) where: Base-Base interactions energy: -451.885 where: short stacking energy: -177.416 Base-Backbone interact. energy: -0.514 local terms energy: -188.167271 where: bonds (distance) C4'-P energy: -38.360 bonds (distance) P-C4' energy: -36.457 flat angles C4'-P-C4' energy: -35.159 flat angles P-C4'-P energy: -16.963 tors. eta vs tors. theta energy: -61.228 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -603.417815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.417815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.153170 (E_RNA) where: Base-Base interactions energy: -435.861 where: short stacking energy: -182.368 Base-Backbone interact. energy: -0.614 local terms energy: -167.677698 where: bonds (distance) C4'-P energy: -34.956 bonds (distance) P-C4' energy: -22.780 flat angles C4'-P-C4' energy: -34.688 flat angles P-C4'-P energy: -25.128 tors. eta vs tors. theta energy: -50.127 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: 8, replica: 8 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -586.511516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.511516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.993169 (E_RNA) where: Base-Base interactions energy: -423.279 where: short stacking energy: -171.391 Base-Backbone interact. energy: -0.201 local terms energy: -163.513164 where: bonds (distance) C4'-P energy: -24.645 bonds (distance) P-C4' energy: -30.998 flat angles C4'-P-C4' energy: -37.516 flat angles P-C4'-P energy: -23.876 tors. eta vs tors. theta energy: -46.477 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: 9 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -602.764277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.764277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.165115 (E_RNA) where: Base-Base interactions energy: -431.211 where: short stacking energy: -178.110 Base-Backbone interact. energy: -0.665 local terms energy: -171.289194 where: bonds (distance) C4'-P energy: -28.679 bonds (distance) P-C4' energy: -30.437 flat angles C4'-P-C4' energy: -32.419 flat angles P-C4'-P energy: -26.816 tors. eta vs tors. theta energy: -52.937 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -569.135552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.135552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.464342 (E_RNA) where: Base-Base interactions energy: -412.065 where: short stacking energy: -169.896 Base-Backbone interact. energy: 1.560 local terms energy: -158.959313 where: bonds (distance) C4'-P energy: -20.697 bonds (distance) P-C4' energy: -31.926 flat angles C4'-P-C4' energy: -39.067 flat angles P-C4'-P energy: -19.817 tors. eta vs tors. theta energy: -47.452 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: 1, replica: 10 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -705.880997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.880997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.298437 (E_RNA) where: Base-Base interactions energy: -493.990 where: short stacking energy: -206.495 Base-Backbone interact. energy: -0.176 local terms energy: -212.132902 where: bonds (distance) C4'-P energy: -34.717 bonds (distance) P-C4' energy: -39.921 flat angles C4'-P-C4' energy: -38.327 flat angles P-C4'-P energy: -35.193 tors. eta vs tors. theta energy: -63.975 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -692.800397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.800397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.243351 (E_RNA) where: Base-Base interactions energy: -487.648 where: short stacking energy: -214.841 Base-Backbone interact. energy: -0.006 local terms energy: -205.589389 where: bonds (distance) C4'-P energy: -33.568 bonds (distance) P-C4' energy: -34.565 flat angles C4'-P-C4' energy: -41.576 flat angles P-C4'-P energy: -30.857 tors. eta vs tors. theta energy: -65.023 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -680.657122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.657122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.466453 (E_RNA) where: Base-Base interactions energy: -479.586 where: short stacking energy: -196.772 Base-Backbone interact. energy: -0.814 local terms energy: -201.066284 where: bonds (distance) C4'-P energy: -35.501 bonds (distance) P-C4' energy: -37.170 flat angles C4'-P-C4' energy: -41.838 flat angles P-C4'-P energy: -29.958 tors. eta vs tors. theta energy: -56.600 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: 4, replica: 7 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -659.243231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.243231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.763820 (E_RNA) where: Base-Base interactions energy: -462.710 where: short stacking energy: -196.843 Base-Backbone interact. energy: -0.002 local terms energy: -197.051721 where: bonds (distance) C4'-P energy: -32.574 bonds (distance) P-C4' energy: -38.869 flat angles C4'-P-C4' energy: -37.582 flat angles P-C4'-P energy: -25.918 tors. eta vs tors. theta energy: -62.108 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: 2 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -651.326155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.326155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.619561 (E_RNA) where: Base-Base interactions energy: -460.947 where: short stacking energy: -172.761 Base-Backbone interact. energy: -0.385 local terms energy: -190.287193 where: bonds (distance) C4'-P energy: -34.979 bonds (distance) P-C4' energy: -39.299 flat angles C4'-P-C4' energy: -33.700 flat angles P-C4'-P energy: -28.288 tors. eta vs tors. theta energy: -54.021 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: 6 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -657.979809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.979809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.580950 (E_RNA) where: Base-Base interactions energy: -467.344 where: short stacking energy: -185.553 Base-Backbone interact. energy: -0.011 local terms energy: -191.225776 where: bonds (distance) C4'-P energy: -31.546 bonds (distance) P-C4' energy: -29.498 flat angles C4'-P-C4' energy: -41.382 flat angles P-C4'-P energy: -25.122 tors. eta vs tors. theta energy: -63.678 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: 7, replica: 8 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -607.200761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.200761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.369954 (E_RNA) where: Base-Base interactions energy: -433.045 where: short stacking energy: -182.982 Base-Backbone interact. energy: 0.229 local terms energy: -174.554114 where: bonds (distance) C4'-P energy: -25.352 bonds (distance) P-C4' energy: -23.600 flat angles C4'-P-C4' energy: -40.828 flat angles P-C4'-P energy: -31.652 tors. eta vs tors. theta energy: -53.122 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -586.503446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.503446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.221830 (E_RNA) where: Base-Base interactions energy: -412.780 where: short stacking energy: -176.436 Base-Backbone interact. energy: 4.668 local terms energy: -179.108927 where: bonds (distance) C4'-P energy: -29.553 bonds (distance) P-C4' energy: -39.034 flat angles C4'-P-C4' energy: -34.104 flat angles P-C4'-P energy: -25.448 tors. eta vs tors. theta energy: -50.969 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: 9, replica: 9 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -600.579840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.579840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.879080 (E_RNA) where: Base-Base interactions energy: -426.898 where: short stacking energy: -186.702 Base-Backbone interact. energy: -1.747 local terms energy: -172.234122 where: bonds (distance) C4'-P energy: -35.671 bonds (distance) P-C4' energy: -35.399 flat angles C4'-P-C4' energy: -31.928 flat angles P-C4'-P energy: -18.457 tors. eta vs tors. theta energy: -50.780 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: 5 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -550.211640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.211640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.043307 (E_RNA) where: Base-Base interactions energy: -405.246 where: short stacking energy: -156.127 Base-Backbone interact. energy: 3.604 local terms energy: -149.401489 where: bonds (distance) C4'-P energy: -21.174 bonds (distance) P-C4' energy: -25.769 flat angles C4'-P-C4' energy: -33.336 flat angles P-C4'-P energy: -21.396 tors. eta vs tors. theta energy: -47.726 Dist. restrs. and SS energy: 0.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -710.337942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.337942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.635094 (E_RNA) where: Base-Base interactions energy: -501.562 where: short stacking energy: -200.273 Base-Backbone interact. energy: -0.401 local terms energy: -208.672044 where: bonds (distance) C4'-P energy: -36.214 bonds (distance) P-C4' energy: -37.761 flat angles C4'-P-C4' energy: -41.525 flat angles P-C4'-P energy: -30.095 tors. eta vs tors. theta energy: -63.076 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: 4 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -705.491059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.491059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.606024 (E_RNA) where: Base-Base interactions energy: -498.022 where: short stacking energy: -201.094 Base-Backbone interact. energy: 0.042 local terms energy: -207.626044 where: bonds (distance) C4'-P energy: -34.200 bonds (distance) P-C4' energy: -39.017 flat angles C4'-P-C4' energy: -40.534 flat angles P-C4'-P energy: -31.527 tors. eta vs tors. theta energy: -62.349 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: 1 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -692.225197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.225197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.446962 (E_RNA) where: Base-Base interactions energy: -476.283 where: short stacking energy: -201.064 Base-Backbone interact. energy: -0.596 local terms energy: -215.568137 where: bonds (distance) C4'-P energy: -39.346 bonds (distance) P-C4' energy: -40.367 flat angles C4'-P-C4' energy: -43.169 flat angles P-C4'-P energy: -28.552 tors. eta vs tors. theta energy: -64.133 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: 2 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -668.164400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.164400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.717790 (E_RNA) where: Base-Base interactions energy: -474.549 where: short stacking energy: -195.097 Base-Backbone interact. energy: 2.415 local terms energy: -196.582979 where: bonds (distance) C4'-P energy: -31.459 bonds (distance) P-C4' energy: -38.002 flat angles C4'-P-C4' energy: -40.509 flat angles P-C4'-P energy: -27.677 tors. eta vs tors. theta energy: -58.936 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -655.920309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.920309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.906058 (E_RNA) where: Base-Base interactions energy: -459.386 where: short stacking energy: -206.950 Base-Backbone interact. energy: -0.717 local terms energy: -196.802822 where: bonds (distance) C4'-P energy: -33.314 bonds (distance) P-C4' energy: -28.747 flat angles C4'-P-C4' energy: -40.698 flat angles P-C4'-P energy: -30.398 tors. eta vs tors. theta energy: -63.645 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: 6 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -643.163259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.163259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.817560 (E_RNA) where: Base-Base interactions energy: -451.131 where: short stacking energy: -190.327 Base-Backbone interact. energy: -0.257 local terms energy: -192.429228 where: bonds (distance) C4'-P energy: -21.039 bonds (distance) P-C4' energy: -41.592 flat angles C4'-P-C4' energy: -38.630 flat angles P-C4'-P energy: -29.705 tors. eta vs tors. theta energy: -61.463 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: 8 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -631.383747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.383747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.635034 (E_RNA) where: Base-Base interactions energy: -436.827 where: short stacking energy: -174.676 Base-Backbone interact. energy: -0.974 local terms energy: -193.834337 where: bonds (distance) C4'-P energy: -26.394 bonds (distance) P-C4' energy: -39.308 flat angles C4'-P-C4' energy: -44.061 flat angles P-C4'-P energy: -30.730 tors. eta vs tors. theta energy: -53.342 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: 9 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -610.277099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.277099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.734810 (E_RNA) where: Base-Base interactions energy: -439.281 where: short stacking energy: -175.697 Base-Backbone interact. energy: -0.242 local terms energy: -171.211743 where: bonds (distance) C4'-P energy: -25.978 bonds (distance) P-C4' energy: -34.766 flat angles C4'-P-C4' energy: -38.537 flat angles P-C4'-P energy: -18.278 tors. eta vs tors. theta energy: -53.651 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: 3 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -583.333012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.333012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.227912 (E_RNA) where: Base-Base interactions energy: -410.576 where: short stacking energy: -162.632 Base-Backbone interact. energy: -0.259 local terms energy: -174.393190 where: bonds (distance) C4'-P energy: -28.448 bonds (distance) P-C4' energy: -32.270 flat angles C4'-P-C4' energy: -31.591 flat angles P-C4'-P energy: -28.391 tors. eta vs tors. theta energy: -53.694 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: 5 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -556.491696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.491696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.737419 (E_RNA) where: Base-Base interactions energy: -404.189 where: short stacking energy: -162.360 Base-Backbone interact. energy: -0.314 local terms energy: -152.234651 where: bonds (distance) C4'-P energy: -33.644 bonds (distance) P-C4' energy: -29.169 flat angles C4'-P-C4' energy: -22.551 flat angles P-C4'-P energy: -26.691 tors. eta vs tors. theta energy: -40.179 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: 4 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -696.591449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.591449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.078079 (E_RNA) where: Base-Base interactions energy: -480.235 where: short stacking energy: -210.667 Base-Backbone interact. energy: -0.007 local terms energy: -216.835594 where: bonds (distance) C4'-P energy: -36.106 bonds (distance) P-C4' energy: -40.017 flat angles C4'-P-C4' energy: -41.154 flat angles P-C4'-P energy: -34.216 tors. eta vs tors. theta energy: -65.343 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: 2, replica: 10 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -704.608643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.608643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.977340 (E_RNA) where: Base-Base interactions energy: -489.984 where: short stacking energy: -215.933 Base-Backbone interact. energy: 0.148 local terms energy: -215.141619 where: bonds (distance) C4'-P energy: -36.212 bonds (distance) P-C4' energy: -36.082 flat angles C4'-P-C4' energy: -47.662 flat angles P-C4'-P energy: -26.232 tors. eta vs tors. theta energy: -68.954 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -690.691992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.691992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.151039 (E_RNA) where: Base-Base interactions energy: -482.199 where: short stacking energy: -208.429 Base-Backbone interact. energy: -0.131 local terms energy: -208.821140 where: bonds (distance) C4'-P energy: -34.262 bonds (distance) P-C4' energy: -40.044 flat angles C4'-P-C4' energy: -45.086 flat angles P-C4'-P energy: -25.566 tors. eta vs tors. theta energy: -63.863 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: 2 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -667.790514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.790514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.204831 (E_RNA) where: Base-Base interactions energy: -479.020 where: short stacking energy: -200.165 Base-Backbone interact. energy: -0.138 local terms energy: -189.046192 where: bonds (distance) C4'-P energy: -25.245 bonds (distance) P-C4' energy: -35.109 flat angles C4'-P-C4' energy: -34.343 flat angles P-C4'-P energy: -31.256 tors. eta vs tors. theta energy: -63.092 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -661.153773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.153773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.629993 (E_RNA) where: Base-Base interactions energy: -470.197 where: short stacking energy: -196.404 Base-Backbone interact. energy: -0.012 local terms energy: -191.420877 where: bonds (distance) C4'-P energy: -28.196 bonds (distance) P-C4' energy: -40.431 flat angles C4'-P-C4' energy: -42.512 flat angles P-C4'-P energy: -21.442 tors. eta vs tors. theta energy: -58.840 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: 6, replica: 6 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -652.135063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.135063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.570104 (E_RNA) where: Base-Base interactions energy: -459.101 where: short stacking energy: -201.647 Base-Backbone interact. energy: -0.003 local terms energy: -193.465803 where: bonds (distance) C4'-P energy: -37.565 bonds (distance) P-C4' energy: -30.776 flat angles C4'-P-C4' energy: -39.779 flat angles P-C4'-P energy: -24.977 tors. eta vs tors. theta energy: -60.369 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: 8 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -626.619139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.619139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.539111 (E_RNA) where: Base-Base interactions energy: -445.473 where: short stacking energy: -174.219 Base-Backbone interact. energy: -0.146 local terms energy: -181.919784 where: bonds (distance) C4'-P energy: -32.712 bonds (distance) P-C4' energy: -36.348 flat angles C4'-P-C4' energy: -37.820 flat angles P-C4'-P energy: -23.746 tors. eta vs tors. theta energy: -51.294 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: 9 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -618.913134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.913134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.126802 (E_RNA) where: Base-Base interactions energy: -431.167 where: short stacking energy: -170.596 Base-Backbone interact. energy: -0.375 local terms energy: -187.584972 where: bonds (distance) C4'-P energy: -36.119 bonds (distance) P-C4' energy: -34.712 flat angles C4'-P-C4' energy: -33.827 flat angles P-C4'-P energy: -27.801 tors. eta vs tors. theta energy: -55.125 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: 5 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -585.027409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.027409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.547565 (E_RNA) where: Base-Base interactions energy: -424.988 where: short stacking energy: -178.218 Base-Backbone interact. energy: -0.366 local terms energy: -160.193611 where: bonds (distance) C4'-P energy: -23.553 bonds (distance) P-C4' energy: -32.008 flat angles C4'-P-C4' energy: -29.994 flat angles P-C4'-P energy: -23.238 tors. eta vs tors. theta energy: -51.401 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: 132 Temperature: 1.350000 Total energy: -586.063375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.063375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.531892 (E_RNA) where: Base-Base interactions energy: -403.931 where: short stacking energy: -157.813 Base-Backbone interact. energy: -0.826 local terms energy: -181.775025 where: bonds (distance) C4'-P energy: -31.547 bonds (distance) P-C4' energy: -33.806 flat angles C4'-P-C4' energy: -37.788 flat angles P-C4'-P energy: -27.737 tors. eta vs tors. theta energy: -50.897 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: 4 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -703.006624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.006624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.171757 (E_RNA) where: Base-Base interactions energy: -500.478 where: short stacking energy: -212.638 Base-Backbone interact. energy: -0.080 local terms energy: -202.614076 where: bonds (distance) C4'-P energy: -26.946 bonds (distance) P-C4' energy: -40.700 flat angles C4'-P-C4' energy: -40.763 flat angles P-C4'-P energy: -31.589 tors. eta vs tors. theta energy: -62.615 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -691.605385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.605385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.883134 (E_RNA) where: Base-Base interactions energy: -484.695 where: short stacking energy: -203.381 Base-Backbone interact. energy: -0.119 local terms energy: -207.069509 where: bonds (distance) C4'-P energy: -31.515 bonds (distance) P-C4' energy: -35.865 flat angles C4'-P-C4' energy: -43.444 flat angles P-C4'-P energy: -30.438 tors. eta vs tors. theta energy: -65.808 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: 10 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -689.271612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.271612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.468337 (E_RNA) where: Base-Base interactions energy: -485.699 where: short stacking energy: -207.983 Base-Backbone interact. energy: -0.038 local terms energy: -204.731369 where: bonds (distance) C4'-P energy: -35.962 bonds (distance) P-C4' energy: -26.135 flat angles C4'-P-C4' energy: -44.088 flat angles P-C4'-P energy: -29.587 tors. eta vs tors. theta energy: -68.960 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: 7 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -657.757957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.757957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.569867 (E_RNA) where: Base-Base interactions energy: -456.799 where: short stacking energy: -183.041 Base-Backbone interact. energy: 0.081 local terms energy: -201.852473 where: bonds (distance) C4'-P energy: -37.741 bonds (distance) P-C4' energy: -37.079 flat angles C4'-P-C4' energy: -39.430 flat angles P-C4'-P energy: -25.885 tors. eta vs tors. theta energy: -61.717 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: 5, replica: 2 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -652.473860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.473860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.573875 (E_RNA) where: Base-Base interactions energy: -460.443 where: short stacking energy: -187.965 Base-Backbone interact. energy: -0.008 local terms energy: -193.122890 where: bonds (distance) C4'-P energy: -37.126 bonds (distance) P-C4' energy: -33.256 flat angles C4'-P-C4' energy: -40.737 flat angles P-C4'-P energy: -20.876 tors. eta vs tors. theta energy: -61.128 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: 6 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -644.329556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.329556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.587755 (E_RNA) where: Base-Base interactions energy: -453.680 where: short stacking energy: -198.353 Base-Backbone interact. energy: 0.368 local terms energy: -191.275309 where: bonds (distance) C4'-P energy: -37.978 bonds (distance) P-C4' energy: -27.623 flat angles C4'-P-C4' energy: -41.779 flat angles P-C4'-P energy: -29.538 tors. eta vs tors. theta energy: -54.357 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: 7, replica: 8 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -612.665664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.665664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.738953 (E_RNA) where: Base-Base interactions energy: -443.623 where: short stacking energy: -163.941 Base-Backbone interact. energy: 0.055 local terms energy: -170.170374 where: bonds (distance) C4'-P energy: -21.445 bonds (distance) P-C4' energy: -38.543 flat angles C4'-P-C4' energy: -29.195 flat angles P-C4'-P energy: -30.165 tors. eta vs tors. theta energy: -50.821 Dist. restrs. and SS energy: 1.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -621.167987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.167987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.142158 (E_RNA) where: Base-Base interactions energy: -437.852 where: short stacking energy: -173.775 Base-Backbone interact. energy: 1.172 local terms energy: -185.462082 where: bonds (distance) C4'-P energy: -38.416 bonds (distance) P-C4' energy: -34.874 flat angles C4'-P-C4' energy: -39.203 flat angles P-C4'-P energy: -19.928 tors. eta vs tors. theta energy: -53.041 Dist. restrs. and SS energy: 0.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -565.315331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.315331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.859122 (E_RNA) where: Base-Base interactions energy: -402.948 where: short stacking energy: -163.726 Base-Backbone interact. energy: -1.389 local terms energy: -161.522305 where: bonds (distance) C4'-P energy: -27.573 bonds (distance) P-C4' energy: -21.455 flat angles C4'-P-C4' energy: -37.429 flat angles P-C4'-P energy: -26.494 tors. eta vs tors. theta energy: -48.571 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: 3 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -591.692518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.692518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.449306 (E_RNA) where: Base-Base interactions energy: -418.842 where: short stacking energy: -176.991 Base-Backbone interact. energy: -0.182 local terms energy: -173.425535 where: bonds (distance) C4'-P energy: -26.878 bonds (distance) P-C4' energy: -24.714 flat angles C4'-P-C4' energy: -38.316 flat angles P-C4'-P energy: -25.748 tors. eta vs tors. theta energy: -57.769 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: 1, replica: 1 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -709.422236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.422236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.910739 (E_RNA) where: Base-Base interactions energy: -504.689 where: short stacking energy: -216.129 Base-Backbone interact. energy: 0.988 local terms energy: -206.209027 where: bonds (distance) C4'-P energy: -32.010 bonds (distance) P-C4' energy: -39.578 flat angles C4'-P-C4' energy: -42.879 flat angles P-C4'-P energy: -25.999 tors. eta vs tors. theta energy: -65.743 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -683.751317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.751317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.173592 (E_RNA) where: Base-Base interactions energy: -483.982 where: short stacking energy: -194.621 Base-Backbone interact. energy: 0.293 local terms energy: -200.484700 where: bonds (distance) C4'-P energy: -36.239 bonds (distance) P-C4' energy: -35.289 flat angles C4'-P-C4' energy: -40.365 flat angles P-C4'-P energy: -29.212 tors. eta vs tors. theta energy: -59.380 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: 3, replica: 7 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -680.720889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.720889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.053428 (E_RNA) where: Base-Base interactions energy: -472.962 where: short stacking energy: -194.890 Base-Backbone interact. energy: -2.500 local terms energy: -205.591331 where: bonds (distance) C4'-P energy: -33.506 bonds (distance) P-C4' energy: -39.275 flat angles C4'-P-C4' energy: -38.775 flat angles P-C4'-P energy: -31.319 tors. eta vs tors. theta energy: -62.717 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: 10 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -685.445560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.445560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.702040 (E_RNA) where: Base-Base interactions energy: -488.049 where: short stacking energy: -183.178 Base-Backbone interact. energy: -0.187 local terms energy: -197.465613 where: bonds (distance) C4'-P energy: -34.738 bonds (distance) P-C4' energy: -33.941 flat angles C4'-P-C4' energy: -43.769 flat angles P-C4'-P energy: -27.449 tors. eta vs tors. theta energy: -57.568 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: 6 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -655.843458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.843458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.048193 (E_RNA) where: Base-Base interactions energy: -463.897 where: short stacking energy: -195.462 Base-Backbone interact. energy: -0.184 local terms energy: -191.967455 where: bonds (distance) C4'-P energy: -32.553 bonds (distance) P-C4' energy: -28.487 flat angles C4'-P-C4' energy: -42.006 flat angles P-C4'-P energy: -31.703 tors. eta vs tors. theta energy: -57.219 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: 2 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -647.557784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.557784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.211312 (E_RNA) where: Base-Base interactions energy: -469.155 where: short stacking energy: -183.966 Base-Backbone interact. energy: 0.694 local terms energy: -179.751016 where: bonds (distance) C4'-P energy: -26.320 bonds (distance) P-C4' energy: -27.841 flat angles C4'-P-C4' energy: -39.809 flat angles P-C4'-P energy: -24.512 tors. eta vs tors. theta energy: -61.270 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: 9 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -609.903009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.903009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.158250 (E_RNA) where: Base-Base interactions energy: -426.764 where: short stacking energy: -176.624 Base-Backbone interact. energy: -0.076 local terms energy: -183.318374 where: bonds (distance) C4'-P energy: -40.485 bonds (distance) P-C4' energy: -27.708 flat angles C4'-P-C4' energy: -34.155 flat angles P-C4'-P energy: -31.536 tors. eta vs tors. theta energy: -49.434 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: 8, replica: 8 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -585.422214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.422214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.927751 (E_RNA) where: Base-Base interactions energy: -428.546 where: short stacking energy: -172.789 Base-Backbone interact. energy: 1.521 local terms energy: -158.903451 where: bonds (distance) C4'-P energy: -21.685 bonds (distance) P-C4' energy: -28.135 flat angles C4'-P-C4' energy: -32.268 flat angles P-C4'-P energy: -23.449 tors. eta vs tors. theta energy: -53.366 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -571.240288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.240288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.580200 (E_RNA) where: Base-Base interactions energy: -400.728 where: short stacking energy: -163.422 Base-Backbone interact. energy: 0.727 local terms energy: -171.579659 where: bonds (distance) C4'-P energy: -29.680 bonds (distance) P-C4' energy: -28.156 flat angles C4'-P-C4' energy: -33.411 flat angles P-C4'-P energy: -29.850 tors. eta vs tors. theta energy: -50.483 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: 10, replica: 5 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -554.173069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.173069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.622561 (E_RNA) where: Base-Base interactions energy: -383.565 where: short stacking energy: -158.365 Base-Backbone interact. energy: -0.983 local terms energy: -170.073896 where: bonds (distance) C4'-P energy: -30.069 bonds (distance) P-C4' energy: -33.831 flat angles C4'-P-C4' energy: -38.649 flat angles P-C4'-P energy: -20.921 tors. eta vs tors. theta energy: -46.604 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: 1, replica: 1 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -713.009806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.009806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.526791 (E_RNA) where: Base-Base interactions energy: -503.167 where: short stacking energy: -209.731 Base-Backbone interact. energy: -0.029 local terms energy: -210.330297 where: bonds (distance) C4'-P energy: -36.173 bonds (distance) P-C4' energy: -38.074 flat angles C4'-P-C4' energy: -42.667 flat angles P-C4'-P energy: -29.271 tors. eta vs tors. theta energy: -64.145 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: 4 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -699.325504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.325504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.725511 (E_RNA) where: Base-Base interactions energy: -490.603 where: short stacking energy: -197.373 Base-Backbone interact. energy: -0.093 local terms energy: -210.029317 where: bonds (distance) C4'-P energy: -42.563 bonds (distance) P-C4' energy: -25.262 flat angles C4'-P-C4' energy: -41.514 flat angles P-C4'-P energy: -36.623 tors. eta vs tors. theta energy: -64.067 Dist. restrs. and SS energy: 1.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -669.891913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.891913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.320090 (E_RNA) where: Base-Base interactions energy: -480.496 where: short stacking energy: -198.975 Base-Backbone interact. energy: -0.054 local terms energy: -189.769822 where: bonds (distance) C4'-P energy: -34.134 bonds (distance) P-C4' energy: -34.979 flat angles C4'-P-C4' energy: -34.879 flat angles P-C4'-P energy: -27.096 tors. eta vs tors. theta energy: -58.682 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: 4, replica: 10 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -673.104408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.104408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.460676 (E_RNA) where: Base-Base interactions energy: -468.812 where: short stacking energy: -197.289 Base-Backbone interact. energy: -0.279 local terms energy: -204.369486 where: bonds (distance) C4'-P energy: -35.460 bonds (distance) P-C4' energy: -36.340 flat angles C4'-P-C4' energy: -36.830 flat angles P-C4'-P energy: -31.744 tors. eta vs tors. theta energy: -63.996 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: 5, replica: 6 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -655.164018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.164018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.407088 (E_RNA) where: Base-Base interactions energy: -466.193 where: short stacking energy: -190.155 Base-Backbone interact. energy: -0.107 local terms energy: -189.106327 where: bonds (distance) C4'-P energy: -31.818 bonds (distance) P-C4' energy: -37.883 flat angles C4'-P-C4' energy: -35.891 flat angles P-C4'-P energy: -23.966 tors. eta vs tors. theta energy: -59.549 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -642.251091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.251091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.606640 (E_RNA) where: Base-Base interactions energy: -458.565 where: short stacking energy: -180.487 Base-Backbone interact. energy: -0.133 local terms energy: -184.909132 where: bonds (distance) C4'-P energy: -24.172 bonds (distance) P-C4' energy: -29.711 flat angles C4'-P-C4' energy: -41.543 flat angles P-C4'-P energy: -27.955 tors. eta vs tors. theta energy: -61.528 Dist. restrs. and SS energy: 1.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -601.954877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.954877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.225088 (E_RNA) where: Base-Base interactions energy: -430.754 where: short stacking energy: -178.738 Base-Backbone interact. energy: -0.190 local terms energy: -171.280470 where: bonds (distance) C4'-P energy: -36.164 bonds (distance) P-C4' energy: -32.614 flat angles C4'-P-C4' energy: -27.989 flat angles P-C4'-P energy: -24.568 tors. eta vs tors. theta energy: -49.945 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: 8, replica: 8 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -594.389158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.389158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.641753 (E_RNA) where: Base-Base interactions energy: -422.588 where: short stacking energy: -159.209 Base-Backbone interact. energy: 3.715 local terms energy: -175.768773 where: bonds (distance) C4'-P energy: -33.699 bonds (distance) P-C4' energy: -31.561 flat angles C4'-P-C4' energy: -39.048 flat angles P-C4'-P energy: -26.594 tors. eta vs tors. theta energy: -44.867 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -580.515383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.515383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.783253 (E_RNA) where: Base-Base interactions energy: -410.255 where: short stacking energy: -155.557 Base-Backbone interact. energy: 2.079 local terms energy: -172.607563 where: bonds (distance) C4'-P energy: -26.235 bonds (distance) P-C4' energy: -29.564 flat angles C4'-P-C4' energy: -37.464 flat angles P-C4'-P energy: -31.472 tors. eta vs tors. theta energy: -47.872 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: 10, replica: 5 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -539.456558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.456558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.635202 (E_RNA) where: Base-Base interactions energy: -403.146 where: short stacking energy: -158.333 Base-Backbone interact. energy: 0.471 local terms energy: -136.960486 where: bonds (distance) C4'-P energy: -17.143 bonds (distance) P-C4' energy: -27.218 flat angles C4'-P-C4' energy: -27.854 flat angles P-C4'-P energy: -25.326 tors. eta vs tors. theta energy: -39.419 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: 1, replica: 1 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -710.438108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.438108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.455184 (E_RNA) where: Base-Base interactions energy: -497.324 where: short stacking energy: -216.622 Base-Backbone interact. energy: -0.416 local terms energy: -212.715598 where: bonds (distance) C4'-P energy: -28.820 bonds (distance) P-C4' energy: -45.450 flat angles C4'-P-C4' energy: -43.750 flat angles P-C4'-P energy: -28.431 tors. eta vs tors. theta energy: -66.266 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: 2, replica: 4 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -702.914022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.914022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.554640 (E_RNA) where: Base-Base interactions energy: -492.785 where: short stacking energy: -203.726 Base-Backbone interact. energy: -0.055 local terms energy: -210.715289 where: bonds (distance) C4'-P energy: -36.924 bonds (distance) P-C4' energy: -36.870 flat angles C4'-P-C4' energy: -42.612 flat angles P-C4'-P energy: -28.889 tors. eta vs tors. theta energy: -65.421 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -689.497864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.497864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.620360 (E_RNA) where: Base-Base interactions energy: -492.492 where: short stacking energy: -193.807 Base-Backbone interact. energy: -0.076 local terms energy: -197.052588 where: bonds (distance) C4'-P energy: -37.179 bonds (distance) P-C4' energy: -33.408 flat angles C4'-P-C4' energy: -39.208 flat angles P-C4'-P energy: -26.541 tors. eta vs tors. theta energy: -60.717 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -656.508058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.508058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.817235 (E_RNA) where: Base-Base interactions energy: -467.243 where: short stacking energy: -190.688 Base-Backbone interact. energy: -0.364 local terms energy: -190.209892 where: bonds (distance) C4'-P energy: -36.129 bonds (distance) P-C4' energy: -27.692 flat angles C4'-P-C4' energy: -41.168 flat angles P-C4'-P energy: -29.128 tors. eta vs tors. theta energy: -56.093 Dist. restrs. and SS energy: 1.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -655.911144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.911144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.639567 (E_RNA) where: Base-Base interactions energy: -464.450 where: short stacking energy: -179.376 Base-Backbone interact. energy: 0.912 local terms energy: -193.101755 where: bonds (distance) C4'-P energy: -30.246 bonds (distance) P-C4' energy: -33.743 flat angles C4'-P-C4' energy: -42.891 flat angles P-C4'-P energy: -26.791 tors. eta vs tors. theta energy: -59.431 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -643.404078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.404078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.653338 (E_RNA) where: Base-Base interactions energy: -454.994 where: short stacking energy: -177.381 Base-Backbone interact. energy: 0.364 local terms energy: -189.023021 where: bonds (distance) C4'-P energy: -35.495 bonds (distance) P-C4' energy: -33.585 flat angles C4'-P-C4' energy: -38.294 flat angles P-C4'-P energy: -21.584 tors. eta vs tors. theta energy: -60.065 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: 8 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -609.951409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.951409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.093065 (E_RNA) where: Base-Base interactions energy: -424.806 where: short stacking energy: -165.522 Base-Backbone interact. energy: -0.309 local terms energy: -184.977865 where: bonds (distance) C4'-P energy: -30.545 bonds (distance) P-C4' energy: -35.233 flat angles C4'-P-C4' energy: -41.375 flat angles P-C4'-P energy: -25.084 tors. eta vs tors. theta energy: -52.741 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: 8, replica: 9 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -626.591912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.591912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.808409 (E_RNA) where: Base-Base interactions energy: -432.671 where: short stacking energy: -172.103 Base-Backbone interact. energy: -0.410 local terms energy: -193.728114 where: bonds (distance) C4'-P energy: -35.008 bonds (distance) P-C4' energy: -39.442 flat angles C4'-P-C4' energy: -42.181 flat angles P-C4'-P energy: -24.652 tors. eta vs tors. theta energy: -52.444 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: 9, replica: 3 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -611.956033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.956033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.139583 (E_RNA) where: Base-Base interactions energy: -433.265 where: short stacking energy: -175.525 Base-Backbone interact. energy: -0.166 local terms energy: -179.709263 where: bonds (distance) C4'-P energy: -26.862 bonds (distance) P-C4' energy: -27.469 flat angles C4'-P-C4' energy: -37.365 flat angles P-C4'-P energy: -26.080 tors. eta vs tors. theta energy: -61.933 Dist. restrs. and SS energy: 1.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -553.808380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.808380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.927837 (E_RNA) where: Base-Base interactions energy: -394.318 where: short stacking energy: -151.941 Base-Backbone interact. energy: -0.216 local terms energy: -160.394722 where: bonds (distance) C4'-P energy: -28.688 bonds (distance) P-C4' energy: -33.852 flat angles C4'-P-C4' energy: -34.608 flat angles P-C4'-P energy: -17.328 tors. eta vs tors. theta energy: -45.919 Dist. restrs. and SS energy: 1.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -717.091664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.091664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.288296 (E_RNA) where: Base-Base interactions energy: -501.848 where: short stacking energy: -209.377 Base-Backbone interact. energy: -0.810 local terms energy: -214.630905 where: bonds (distance) C4'-P energy: -36.931 bonds (distance) P-C4' energy: -37.859 flat angles C4'-P-C4' energy: -43.728 flat angles P-C4'-P energy: -31.276 tors. eta vs tors. theta energy: -64.838 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -701.929695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.929695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.576146 (E_RNA) where: Base-Base interactions energy: -481.235 where: short stacking energy: -203.689 Base-Backbone interact. energy: 0.457 local terms energy: -221.798371 where: bonds (distance) C4'-P energy: -41.564 bonds (distance) P-C4' energy: -37.878 flat angles C4'-P-C4' energy: -46.258 flat angles P-C4'-P energy: -32.090 tors. eta vs tors. theta energy: -64.009 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: 10 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -688.694369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.694369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.999729 (E_RNA) where: Base-Base interactions energy: -492.825 where: short stacking energy: -204.111 Base-Backbone interact. energy: -0.081 local terms energy: -196.092909 where: bonds (distance) C4'-P energy: -38.424 bonds (distance) P-C4' energy: -29.759 flat angles C4'-P-C4' energy: -38.501 flat angles P-C4'-P energy: -27.306 tors. eta vs tors. theta energy: -62.103 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: 2 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -661.504073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.504073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.825644 (E_RNA) where: Base-Base interactions energy: -467.957 where: short stacking energy: -198.862 Base-Backbone interact. energy: -0.809 local terms energy: -193.059951 where: bonds (distance) C4'-P energy: -29.263 bonds (distance) P-C4' energy: -35.144 flat angles C4'-P-C4' energy: -41.513 flat angles P-C4'-P energy: -30.264 tors. eta vs tors. theta energy: -56.877 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: 7 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -655.777555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.777555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.644362 (E_RNA) where: Base-Base interactions energy: -479.356 where: short stacking energy: -192.851 Base-Backbone interact. energy: 0.477 local terms energy: -178.765225 where: bonds (distance) C4'-P energy: -30.371 bonds (distance) P-C4' energy: -25.250 flat angles C4'-P-C4' energy: -39.955 flat angles P-C4'-P energy: -22.575 tors. eta vs tors. theta energy: -60.614 Dist. restrs. and SS energy: 1.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -635.121214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.121214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.653068 (E_RNA) where: Base-Base interactions energy: -457.839 where: short stacking energy: -185.147 Base-Backbone interact. energy: -0.157 local terms energy: -177.657019 where: bonds (distance) C4'-P energy: -26.872 bonds (distance) P-C4' energy: -37.515 flat angles C4'-P-C4' energy: -32.458 flat angles P-C4'-P energy: -22.592 tors. eta vs tors. theta energy: -58.220 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -611.633383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.633383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.866336 (E_RNA) where: Base-Base interactions energy: -419.953 where: short stacking energy: -164.524 Base-Backbone interact. energy: -0.650 local terms energy: -191.263285 where: bonds (distance) C4'-P energy: -36.599 bonds (distance) P-C4' energy: -36.019 flat angles C4'-P-C4' energy: -40.962 flat angles P-C4'-P energy: -28.559 tors. eta vs tors. theta energy: -49.123 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: 8, replica: 3 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -625.902038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.902038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.289365 (E_RNA) where: Base-Base interactions energy: -444.307 where: short stacking energy: -194.131 Base-Backbone interact. energy: -0.024 local terms energy: -181.958363 where: bonds (distance) C4'-P energy: -26.074 bonds (distance) P-C4' energy: -32.965 flat angles C4'-P-C4' energy: -32.726 flat angles P-C4'-P energy: -25.660 tors. eta vs tors. theta energy: -64.533 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: 9 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -601.084354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.084354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.503280 (E_RNA) where: Base-Base interactions energy: -426.838 where: short stacking energy: -180.963 Base-Backbone interact. energy: -0.160 local terms energy: -174.505376 where: bonds (distance) C4'-P energy: -32.385 bonds (distance) P-C4' energy: -27.441 flat angles C4'-P-C4' energy: -36.624 flat angles P-C4'-P energy: -22.758 tors. eta vs tors. theta energy: -55.297 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: 5 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -555.112293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.112293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.030463 (E_RNA) where: Base-Base interactions energy: -386.098 where: short stacking energy: -153.336 Base-Backbone interact. energy: -1.232 local terms energy: -168.699819 where: bonds (distance) C4'-P energy: -31.416 bonds (distance) P-C4' energy: -36.812 flat angles C4'-P-C4' energy: -31.756 flat angles P-C4'-P energy: -28.754 tors. eta vs tors. theta energy: -39.961 Dist. restrs. and SS energy: 0.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -700.349563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.349563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.807896 (E_RNA) where: Base-Base interactions energy: -491.237 where: short stacking energy: -206.397 Base-Backbone interact. energy: 0.716 local terms energy: -211.286813 where: bonds (distance) C4'-P energy: -35.605 bonds (distance) P-C4' energy: -42.387 flat angles C4'-P-C4' energy: -43.041 flat angles P-C4'-P energy: -27.134 tors. eta vs tors. theta energy: -63.119 Dist. restrs. and SS energy: 1.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -693.244424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.244424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.303889 (E_RNA) where: Base-Base interactions energy: -484.157 where: short stacking energy: -192.500 Base-Backbone interact. energy: -0.786 local terms energy: -210.360626 where: bonds (distance) C4'-P energy: -35.765 bonds (distance) P-C4' energy: -37.642 flat angles C4'-P-C4' energy: -40.833 flat angles P-C4'-P energy: -32.063 tors. eta vs tors. theta energy: -64.058 Dist. restrs. and SS energy: 2.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -671.943423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.943423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.126660 (E_RNA) where: Base-Base interactions energy: -466.798 where: short stacking energy: -186.239 Base-Backbone interact. energy: 1.725 local terms energy: -207.053841 where: bonds (distance) C4'-P energy: -39.939 bonds (distance) P-C4' energy: -33.080 flat angles C4'-P-C4' energy: -42.373 flat angles P-C4'-P energy: -33.046 tors. eta vs tors. theta energy: -58.615 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: 10 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -667.166922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.166922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.438416 (E_RNA) where: Base-Base interactions energy: -478.374 where: short stacking energy: -198.398 Base-Backbone interact. energy: -0.579 local terms energy: -188.484911 where: bonds (distance) C4'-P energy: -38.317 bonds (distance) P-C4' energy: -33.748 flat angles C4'-P-C4' energy: -27.615 flat angles P-C4'-P energy: -29.391 tors. eta vs tors. theta energy: -59.414 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: 7 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -663.416022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.416022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.052055 (E_RNA) where: Base-Base interactions energy: -467.620 where: short stacking energy: -190.941 Base-Backbone interact. energy: -0.204 local terms energy: -196.228728 where: bonds (distance) C4'-P energy: -37.336 bonds (distance) P-C4' energy: -34.532 flat angles C4'-P-C4' energy: -41.245 flat angles P-C4'-P energy: -29.856 tors. eta vs tors. theta energy: -53.260 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: 6 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -642.991609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.991609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.356896 (E_RNA) where: Base-Base interactions energy: -446.861 where: short stacking energy: -186.287 Base-Backbone interact. energy: -0.132 local terms energy: -197.364025 where: bonds (distance) C4'-P energy: -28.128 bonds (distance) P-C4' energy: -35.103 flat angles C4'-P-C4' energy: -40.376 flat angles P-C4'-P energy: -29.055 tors. eta vs tors. theta energy: -64.702 Dist. restrs. and SS energy: 1.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -634.911803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.911803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.379270 (E_RNA) where: Base-Base interactions energy: -451.558 where: short stacking energy: -177.923 Base-Backbone interact. energy: -0.066 local terms energy: -183.755230 where: bonds (distance) C4'-P energy: -36.891 bonds (distance) P-C4' energy: -23.879 flat angles C4'-P-C4' energy: -36.091 flat angles P-C4'-P energy: -30.628 tors. eta vs tors. theta energy: -56.267 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: 138 Temperature: 1.250000 Total energy: -594.792676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.792676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.925554 (E_RNA) where: Base-Base interactions energy: -428.194 where: short stacking energy: -169.123 Base-Backbone interact. energy: -0.444 local terms energy: -166.287528 where: bonds (distance) C4'-P energy: -28.781 bonds (distance) P-C4' energy: -26.849 flat angles C4'-P-C4' energy: -31.816 flat angles P-C4'-P energy: -21.488 tors. eta vs tors. theta energy: -57.354 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: 9, replica: 9 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -598.440418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.440418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.068622 (E_RNA) where: Base-Base interactions energy: -433.914 where: short stacking energy: -177.317 Base-Backbone interact. energy: -0.046 local terms energy: -165.109557 where: bonds (distance) C4'-P energy: -26.742 bonds (distance) P-C4' energy: -32.232 flat angles C4'-P-C4' energy: -37.529 flat angles P-C4'-P energy: -17.540 tors. eta vs tors. theta energy: -51.066 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: 10, replica: 5 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -515.329749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.329749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.263821 (E_RNA) where: Base-Base interactions energy: -373.510 where: short stacking energy: -149.033 Base-Backbone interact. energy: 0.692 local terms energy: -143.445651 where: bonds (distance) C4'-P energy: -26.192 bonds (distance) P-C4' energy: -27.808 flat angles C4'-P-C4' energy: -29.835 flat angles P-C4'-P energy: -20.732 tors. eta vs tors. theta energy: -38.879 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: 1, replica: 4 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -704.672129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.672129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.147447 (E_RNA) where: Base-Base interactions energy: -498.978 where: short stacking energy: -208.222 Base-Backbone interact. energy: -0.095 local terms energy: -206.074225 where: bonds (distance) C4'-P energy: -35.951 bonds (distance) P-C4' energy: -32.320 flat angles C4'-P-C4' energy: -46.672 flat angles P-C4'-P energy: -30.903 tors. eta vs tors. theta energy: -60.228 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -707.527840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.527840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.685663 (E_RNA) where: Base-Base interactions energy: -501.346 where: short stacking energy: -214.363 Base-Backbone interact. energy: -0.253 local terms energy: -206.086109 where: bonds (distance) C4'-P energy: -33.473 bonds (distance) P-C4' energy: -33.904 flat angles C4'-P-C4' energy: -42.354 flat angles P-C4'-P energy: -34.168 tors. eta vs tors. theta energy: -62.187 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: 3, replica: 2 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -680.321186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.321186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.515730 (E_RNA) where: Base-Base interactions energy: -481.787 where: short stacking energy: -205.198 Base-Backbone interact. energy: -0.021 local terms energy: -198.707688 where: bonds (distance) C4'-P energy: -35.060 bonds (distance) P-C4' energy: -29.739 flat angles C4'-P-C4' energy: -37.104 flat angles P-C4'-P energy: -32.759 tors. eta vs tors. theta energy: -64.046 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: 4, replica: 7 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -675.769895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.769895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.477117 (E_RNA) where: Base-Base interactions energy: -477.954 where: short stacking energy: -199.409 Base-Backbone interact. energy: -0.174 local terms energy: -198.349736 where: bonds (distance) C4'-P energy: -32.396 bonds (distance) P-C4' energy: -31.842 flat angles C4'-P-C4' energy: -39.564 flat angles P-C4'-P energy: -34.516 tors. eta vs tors. theta energy: -60.032 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: 10 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -649.983291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.983291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.617095 (E_RNA) where: Base-Base interactions energy: -467.466 where: short stacking energy: -191.867 Base-Backbone interact. energy: -0.377 local terms energy: -182.774285 where: bonds (distance) C4'-P energy: -24.101 bonds (distance) P-C4' energy: -37.629 flat angles C4'-P-C4' energy: -37.674 flat angles P-C4'-P energy: -27.580 tors. eta vs tors. theta energy: -55.791 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -644.872360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.872360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.702086 (E_RNA) where: Base-Base interactions energy: -462.693 where: short stacking energy: -185.184 Base-Backbone interact. energy: -0.711 local terms energy: -182.298156 where: bonds (distance) C4'-P energy: -30.141 bonds (distance) P-C4' energy: -27.165 flat angles C4'-P-C4' energy: -40.880 flat angles P-C4'-P energy: -24.374 tors. eta vs tors. theta energy: -59.739 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: 7, replica: 3 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -636.205707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.205707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.684922 (E_RNA) where: Base-Base interactions energy: -448.048 where: short stacking energy: -181.649 Base-Backbone interact. energy: -0.070 local terms energy: -188.567108 where: bonds (distance) C4'-P energy: -34.078 bonds (distance) P-C4' energy: -34.300 flat angles C4'-P-C4' energy: -36.846 flat angles P-C4'-P energy: -22.351 tors. eta vs tors. theta energy: -60.993 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: 9 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -600.101221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.101221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.072944 (E_RNA) where: Base-Base interactions energy: -425.677 where: short stacking energy: -161.351 Base-Backbone interact. energy: -0.276 local terms energy: -175.119814 where: bonds (distance) C4'-P energy: -34.311 bonds (distance) P-C4' energy: -23.685 flat angles C4'-P-C4' energy: -39.468 flat angles P-C4'-P energy: -26.114 tors. eta vs tors. theta energy: -51.541 Dist. restrs. and SS energy: 0.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -579.923560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.923560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.527168 (E_RNA) where: Base-Base interactions energy: -407.348 where: short stacking energy: -153.184 Base-Backbone interact. energy: -0.084 local terms energy: -173.094942 where: bonds (distance) C4'-P energy: -21.962 bonds (distance) P-C4' energy: -34.017 flat angles C4'-P-C4' energy: -38.665 flat angles P-C4'-P energy: -24.412 tors. eta vs tors. theta energy: -54.039 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: 10, replica: 5 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -538.236015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.236015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.497683 (E_RNA) where: Base-Base interactions energy: -373.206 where: short stacking energy: -138.854 Base-Backbone interact. energy: -1.412 local terms energy: -163.879981 where: bonds (distance) C4'-P energy: -27.584 bonds (distance) P-C4' energy: -35.001 flat angles C4'-P-C4' energy: -33.624 flat angles P-C4'-P energy: -30.269 tors. eta vs tors. theta energy: -37.402 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: 1, replica: 1 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -704.658557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.658557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.983323 (E_RNA) where: Base-Base interactions energy: -495.545 where: short stacking energy: -205.049 Base-Backbone interact. energy: -0.015 local terms energy: -209.423650 where: bonds (distance) C4'-P energy: -40.799 bonds (distance) P-C4' energy: -39.553 flat angles C4'-P-C4' energy: -35.953 flat angles P-C4'-P energy: -32.068 tors. eta vs tors. theta energy: -61.051 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: 4 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -693.777995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.777995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.065466 (E_RNA) where: Base-Base interactions energy: -476.497 where: short stacking energy: -199.692 Base-Backbone interact. energy: -0.044 local terms energy: -217.524632 where: bonds (distance) C4'-P energy: -37.127 bonds (distance) P-C4' energy: -42.404 flat angles C4'-P-C4' energy: -42.511 flat angles P-C4'-P energy: -30.611 tors. eta vs tors. theta energy: -64.872 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: 3, replica: 7 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -672.091890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.091890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.117817 (E_RNA) where: Base-Base interactions energy: -481.996 where: short stacking energy: -202.159 Base-Backbone interact. energy: -0.099 local terms energy: -190.022897 where: bonds (distance) C4'-P energy: -29.826 bonds (distance) P-C4' energy: -34.862 flat angles C4'-P-C4' energy: -37.576 flat angles P-C4'-P energy: -29.594 tors. eta vs tors. theta energy: -58.164 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: 4, replica: 2 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -689.887259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.887259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.079016 (E_RNA) where: Base-Base interactions energy: -478.733 where: short stacking energy: -197.650 Base-Backbone interact. energy: -0.543 local terms energy: -210.802907 where: bonds (distance) C4'-P energy: -40.252 bonds (distance) P-C4' energy: -35.572 flat angles C4'-P-C4' energy: -41.595 flat angles P-C4'-P energy: -29.335 tors. eta vs tors. theta energy: -64.048 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: 6 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -663.229851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.229851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.864348 (E_RNA) where: Base-Base interactions energy: -465.995 where: short stacking energy: -192.670 Base-Backbone interact. energy: -0.695 local terms energy: -197.175131 where: bonds (distance) C4'-P energy: -39.403 bonds (distance) P-C4' energy: -31.058 flat angles C4'-P-C4' energy: -35.260 flat angles P-C4'-P energy: -33.836 tors. eta vs tors. theta energy: -57.617 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -642.866240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.866240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.212261 (E_RNA) where: Base-Base interactions energy: -462.847 where: short stacking energy: -180.615 Base-Backbone interact. energy: -0.304 local terms energy: -180.060895 where: bonds (distance) C4'-P energy: -26.054 bonds (distance) P-C4' energy: -28.311 flat angles C4'-P-C4' energy: -38.217 flat angles P-C4'-P energy: -26.686 tors. eta vs tors. theta energy: -60.793 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -643.414487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.414487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.922539 (E_RNA) where: Base-Base interactions energy: -440.086 where: short stacking energy: -186.458 Base-Backbone interact. energy: 2.087 local terms energy: -205.922850 where: bonds (distance) C4'-P energy: -33.442 bonds (distance) P-C4' energy: -40.221 flat angles C4'-P-C4' energy: -41.990 flat angles P-C4'-P energy: -30.281 tors. eta vs tors. theta energy: -59.989 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: 9 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -606.994633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.994633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.573771 (E_RNA) where: Base-Base interactions energy: -433.954 where: short stacking energy: -175.504 Base-Backbone interact. energy: -0.065 local terms energy: -173.554090 where: bonds (distance) C4'-P energy: -33.578 bonds (distance) P-C4' energy: -30.179 flat angles C4'-P-C4' energy: -34.502 flat angles P-C4'-P energy: -22.709 tors. eta vs tors. theta energy: -52.587 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: 140 Temperature: 1.300000 Total energy: -591.979698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.979698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.722181 (E_RNA) where: Base-Base interactions energy: -419.978 where: short stacking energy: -164.765 Base-Backbone interact. energy: -0.659 local terms energy: -172.084726 where: bonds (distance) C4'-P energy: -32.043 bonds (distance) P-C4' energy: -32.515 flat angles C4'-P-C4' energy: -36.009 flat angles P-C4'-P energy: -23.411 tors. eta vs tors. theta energy: -48.107 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: 8 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -550.810967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.810967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.579031 (E_RNA) where: Base-Base interactions energy: -406.770 where: short stacking energy: -160.690 Base-Backbone interact. energy: -0.259 local terms energy: -144.549442 where: bonds (distance) C4'-P energy: -21.799 bonds (distance) P-C4' energy: -27.204 flat angles C4'-P-C4' energy: -30.028 flat angles P-C4'-P energy: -17.825 tors. eta vs tors. theta energy: -47.693 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: 1, replica: 1 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -717.518347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.518347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.786798 (E_RNA) where: Base-Base interactions energy: -495.217 where: short stacking energy: -222.740 Base-Backbone interact. energy: -0.014 local terms energy: -222.555550 where: bonds (distance) C4'-P energy: -41.224 bonds (distance) P-C4' energy: -35.841 flat angles C4'-P-C4' energy: -41.702 flat angles P-C4'-P energy: -35.422 tors. eta vs tors. theta energy: -68.366 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: 2, replica: 7 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -696.542933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.542933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.012638 (E_RNA) where: Base-Base interactions energy: -498.806 where: short stacking energy: -211.107 Base-Backbone interact. energy: -0.011 local terms energy: -198.196319 where: bonds (distance) C4'-P energy: -37.129 bonds (distance) P-C4' energy: -34.069 flat angles C4'-P-C4' energy: -39.777 flat angles P-C4'-P energy: -22.201 tors. eta vs tors. theta energy: -65.020 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -689.815386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.815386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.962176 (E_RNA) where: Base-Base interactions energy: -472.507 where: short stacking energy: -194.004 Base-Backbone interact. energy: -0.704 local terms energy: -216.751092 where: bonds (distance) C4'-P energy: -39.825 bonds (distance) P-C4' energy: -41.688 flat angles C4'-P-C4' energy: -43.824 flat angles P-C4'-P energy: -28.625 tors. eta vs tors. theta energy: -62.789 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: 4, replica: 2 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -683.782157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.782157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.047870 (E_RNA) where: Base-Base interactions energy: -478.998 where: short stacking energy: -200.017 Base-Backbone interact. energy: -0.156 local terms energy: -204.894172 where: bonds (distance) C4'-P energy: -31.928 bonds (distance) P-C4' energy: -32.469 flat angles C4'-P-C4' energy: -44.622 flat angles P-C4'-P energy: -29.080 tors. eta vs tors. theta energy: -66.796 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -681.450250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.450250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.754074 (E_RNA) where: Base-Base interactions energy: -461.121 where: short stacking energy: -200.846 Base-Backbone interact. energy: -0.456 local terms energy: -220.176624 where: bonds (distance) C4'-P energy: -43.318 bonds (distance) P-C4' energy: -36.285 flat angles C4'-P-C4' energy: -44.102 flat angles P-C4'-P energy: -32.196 tors. eta vs tors. theta energy: -64.275 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: 141 Temperature: 1.150000 Total energy: -641.823498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.823498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.959993 (E_RNA) where: Base-Base interactions energy: -460.016 where: short stacking energy: -192.017 Base-Backbone interact. energy: -0.060 local terms energy: -181.883868 where: bonds (distance) C4'-P energy: -31.796 bonds (distance) P-C4' energy: -26.669 flat angles C4'-P-C4' energy: -36.560 flat angles P-C4'-P energy: -28.757 tors. eta vs tors. theta energy: -58.103 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: 3 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -653.495272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.495272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.173644 (E_RNA) where: Base-Base interactions energy: -463.638 where: short stacking energy: -187.234 Base-Backbone interact. energy: -0.003 local terms energy: -191.532590 where: bonds (distance) C4'-P energy: -28.533 bonds (distance) P-C4' energy: -30.336 flat angles C4'-P-C4' energy: -39.427 flat angles P-C4'-P energy: -30.662 tors. eta vs tors. theta energy: -62.575 Dist. restrs. and SS energy: 1.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -596.131642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.131642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.664894 (E_RNA) where: Base-Base interactions energy: -425.159 where: short stacking energy: -157.980 Base-Backbone interact. energy: -0.298 local terms energy: -171.207783 where: bonds (distance) C4'-P energy: -26.728 bonds (distance) P-C4' energy: -36.296 flat angles C4'-P-C4' energy: -34.241 flat angles P-C4'-P energy: -29.186 tors. eta vs tors. theta energy: -44.756 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: 9, replica: 9 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -587.883782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.883782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.364033 (E_RNA) where: Base-Base interactions energy: -405.181 where: short stacking energy: -158.567 Base-Backbone interact. energy: -0.300 local terms energy: -182.883051 where: bonds (distance) C4'-P energy: -31.646 bonds (distance) P-C4' energy: -36.712 flat angles C4'-P-C4' energy: -39.204 flat angles P-C4'-P energy: -27.498 tors. eta vs tors. theta energy: -47.823 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: 10, replica: 8 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -578.050123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.050123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.295604 (E_RNA) where: Base-Base interactions energy: -407.029 where: short stacking energy: -159.165 Base-Backbone interact. energy: -0.148 local terms energy: -171.118117 where: bonds (distance) C4'-P energy: -28.201 bonds (distance) P-C4' energy: -31.396 flat angles C4'-P-C4' energy: -32.406 flat angles P-C4'-P energy: -28.515 tors. eta vs tors. theta energy: -50.600 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: 1, replica: 7 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -700.874270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.874270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.010222 (E_RNA) where: Base-Base interactions energy: -490.050 where: short stacking energy: -207.420 Base-Backbone interact. energy: -0.073 local terms energy: -210.886575 where: bonds (distance) C4'-P energy: -36.409 bonds (distance) P-C4' energy: -38.327 flat angles C4'-P-C4' energy: -44.069 flat angles P-C4'-P energy: -30.185 tors. eta vs tors. theta energy: -61.898 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: 1 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -705.778713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.778713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.145132 (E_RNA) where: Base-Base interactions energy: -496.351 where: short stacking energy: -199.114 Base-Backbone interact. energy: -0.147 local terms energy: -209.646972 where: bonds (distance) C4'-P energy: -40.793 bonds (distance) P-C4' energy: -35.372 flat angles C4'-P-C4' energy: -44.485 flat angles P-C4'-P energy: -29.829 tors. eta vs tors. theta energy: -59.169 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -680.411509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.411509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.357196 (E_RNA) where: Base-Base interactions energy: -475.887 where: short stacking energy: -198.323 Base-Backbone interact. energy: 0.185 local terms energy: -205.654564 where: bonds (distance) C4'-P energy: -38.548 bonds (distance) P-C4' energy: -38.531 flat angles C4'-P-C4' energy: -35.430 flat angles P-C4'-P energy: -31.518 tors. eta vs tors. theta energy: -61.629 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: 4, replica: 4 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -667.533583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.533583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.398878 (E_RNA) where: Base-Base interactions energy: -474.502 where: short stacking energy: -189.866 Base-Backbone interact. energy: -0.101 local terms energy: -193.795849 where: bonds (distance) C4'-P energy: -32.599 bonds (distance) P-C4' energy: -35.258 flat angles C4'-P-C4' energy: -40.002 flat angles P-C4'-P energy: -28.679 tors. eta vs tors. theta energy: -57.258 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: 5, replica: 10 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -649.276967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.276967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.276541 (E_RNA) where: Base-Base interactions energy: -458.302 where: short stacking energy: -184.873 Base-Backbone interact. energy: -1.380 local terms energy: -190.594337 where: bonds (distance) C4'-P energy: -33.041 bonds (distance) P-C4' energy: -30.351 flat angles C4'-P-C4' energy: -36.509 flat angles P-C4'-P energy: -31.027 tors. eta vs tors. theta energy: -59.666 Dist. restrs. and SS energy: 1.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -654.268999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.268999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.572916 (E_RNA) where: Base-Base interactions energy: -461.853 where: short stacking energy: -196.609 Base-Backbone interact. energy: -0.256 local terms energy: -192.463621 where: bonds (distance) C4'-P energy: -31.391 bonds (distance) P-C4' energy: -37.671 flat angles C4'-P-C4' energy: -41.277 flat angles P-C4'-P energy: -27.474 tors. eta vs tors. theta energy: -54.651 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: 3 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -641.248556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.248556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.959849 (E_RNA) where: Base-Base interactions energy: -438.891 where: short stacking energy: -186.037 Base-Backbone interact. energy: -0.377 local terms energy: -202.691066 where: bonds (distance) C4'-P energy: -31.750 bonds (distance) P-C4' energy: -41.768 flat angles C4'-P-C4' energy: -41.085 flat angles P-C4'-P energy: -26.740 tors. eta vs tors. theta energy: -61.349 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -587.763119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.763119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.980045 (E_RNA) where: Base-Base interactions energy: -420.415 where: short stacking energy: -165.677 Base-Backbone interact. energy: -0.092 local terms energy: -167.473063 where: bonds (distance) C4'-P energy: -32.612 bonds (distance) P-C4' energy: -37.077 flat angles C4'-P-C4' energy: -32.880 flat angles P-C4'-P energy: -20.342 tors. eta vs tors. theta energy: -44.562 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: 9, replica: 8 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -583.483654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.483654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.658284 (E_RNA) where: Base-Base interactions energy: -420.258 where: short stacking energy: -172.270 Base-Backbone interact. energy: -0.291 local terms energy: -163.109388 where: bonds (distance) C4'-P energy: -28.022 bonds (distance) P-C4' energy: -36.108 flat angles C4'-P-C4' energy: -28.801 flat angles P-C4'-P energy: -19.768 tors. eta vs tors. theta energy: -50.410 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: 9 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -590.222295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.222295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.663006 (E_RNA) where: Base-Base interactions energy: -431.337 where: short stacking energy: -166.550 Base-Backbone interact. energy: -0.065 local terms energy: -160.260307 where: bonds (distance) C4'-P energy: -26.193 bonds (distance) P-C4' energy: -17.814 flat angles C4'-P-C4' energy: -40.961 flat angles P-C4'-P energy: -22.016 tors. eta vs tors. theta energy: -53.276 Dist. restrs. and SS energy: 1.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -719.714835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.714835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.957517 (E_RNA) where: Base-Base interactions energy: -506.910 where: short stacking energy: -208.781 Base-Backbone interact. energy: -0.032 local terms energy: -213.015175 where: bonds (distance) C4'-P energy: -36.359 bonds (distance) P-C4' energy: -38.398 flat angles C4'-P-C4' energy: -45.480 flat angles P-C4'-P energy: -31.032 tors. eta vs tors. theta energy: -61.746 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: 2, replica: 2 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -683.365927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.365927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.770534 (E_RNA) where: Base-Base interactions energy: -480.437 where: short stacking energy: -202.209 Base-Backbone interact. energy: 0.522 local terms energy: -203.856143 where: bonds (distance) C4'-P energy: -33.366 bonds (distance) P-C4' energy: -36.262 flat angles C4'-P-C4' energy: -46.074 flat angles P-C4'-P energy: -29.901 tors. eta vs tors. theta energy: -58.253 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: 3, replica: 1 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -687.386765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.386765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.486569 (E_RNA) where: Base-Base interactions energy: -490.101 where: short stacking energy: -216.536 Base-Backbone interact. energy: -0.139 local terms energy: -197.247116 where: bonds (distance) C4'-P energy: -21.388 bonds (distance) P-C4' energy: -43.235 flat angles C4'-P-C4' energy: -40.950 flat angles P-C4'-P energy: -26.784 tors. eta vs tors. theta energy: -64.889 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: 10 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -672.679654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.679654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.033324 (E_RNA) where: Base-Base interactions energy: -471.734 where: short stacking energy: -198.407 Base-Backbone interact. energy: -0.403 local terms energy: -200.896064 where: bonds (distance) C4'-P energy: -38.991 bonds (distance) P-C4' energy: -27.483 flat angles C4'-P-C4' energy: -41.912 flat angles P-C4'-P energy: -31.977 tors. eta vs tors. theta energy: -60.534 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: 5, replica: 4 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -662.408715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.408715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.466856 (E_RNA) where: Base-Base interactions energy: -471.754 where: short stacking energy: -207.841 Base-Backbone interact. energy: -0.011 local terms energy: -191.701954 where: bonds (distance) C4'-P energy: -33.663 bonds (distance) P-C4' energy: -27.393 flat angles C4'-P-C4' energy: -41.430 flat angles P-C4'-P energy: -25.456 tors. eta vs tors. theta energy: -63.760 Dist. restrs. and SS energy: 1.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -646.715281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.715281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.518230 (E_RNA) where: Base-Base interactions energy: -457.414 where: short stacking energy: -190.854 Base-Backbone interact. energy: -0.042 local terms energy: -190.062750 where: bonds (distance) C4'-P energy: -36.049 bonds (distance) P-C4' energy: -32.588 flat angles C4'-P-C4' energy: -36.561 flat angles P-C4'-P energy: -26.944 tors. eta vs tors. theta energy: -57.920 Dist. restrs. and SS energy: 0.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -624.178694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.178694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.583304 (E_RNA) where: Base-Base interactions energy: -452.014 where: short stacking energy: -178.733 Base-Backbone interact. energy: -0.561 local terms energy: -172.007498 where: bonds (distance) C4'-P energy: -28.491 bonds (distance) P-C4' energy: -36.495 flat angles C4'-P-C4' energy: -26.736 flat angles P-C4'-P energy: -23.198 tors. eta vs tors. theta energy: -57.087 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -629.453209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.453209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.178340 (E_RNA) where: Base-Base interactions energy: -453.974 where: short stacking energy: -189.244 Base-Backbone interact. energy: -0.197 local terms energy: -176.007567 where: bonds (distance) C4'-P energy: -20.363 bonds (distance) P-C4' energy: -33.724 flat angles C4'-P-C4' energy: -33.600 flat angles P-C4'-P energy: -28.714 tors. eta vs tors. theta energy: -59.608 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: 5 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -595.853732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.853732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.672174 (E_RNA) where: Base-Base interactions energy: -440.262 where: short stacking energy: -173.629 Base-Backbone interact. energy: -0.162 local terms energy: -156.248096 where: bonds (distance) C4'-P energy: -24.897 bonds (distance) P-C4' energy: -31.596 flat angles C4'-P-C4' energy: -36.128 flat angles P-C4'-P energy: -14.308 tors. eta vs tors. theta energy: -49.320 Dist. restrs. and SS energy: 0.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -605.219979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.219979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.983256 (E_RNA) where: Base-Base interactions energy: -419.030 where: short stacking energy: -176.284 Base-Backbone interact. energy: -0.492 local terms energy: -186.460773 where: bonds (distance) C4'-P energy: -25.498 bonds (distance) P-C4' energy: -37.515 flat angles C4'-P-C4' energy: -41.293 flat angles P-C4'-P energy: -28.138 tors. eta vs tors. theta energy: -54.017 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: 7 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -724.040965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.040965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.286122 (E_RNA) where: Base-Base interactions energy: -502.276 where: short stacking energy: -204.307 Base-Backbone interact. energy: -0.031 local terms energy: -221.979584 where: bonds (distance) C4'-P energy: -38.209 bonds (distance) P-C4' energy: -45.499 flat angles C4'-P-C4' energy: -44.473 flat angles P-C4'-P energy: -29.291 tors. eta vs tors. theta energy: -64.508 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: 144 Temperature: 0.950000 Total energy: -694.470049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.470049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.909341 (E_RNA) where: Base-Base interactions energy: -489.299 where: short stacking energy: -206.882 Base-Backbone interact. energy: 0.667 local terms energy: -206.277804 where: bonds (distance) C4'-P energy: -35.827 bonds (distance) P-C4' energy: -36.893 flat angles C4'-P-C4' energy: -44.306 flat angles P-C4'-P energy: -31.337 tors. eta vs tors. theta energy: -57.915 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: 1 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -682.479231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.479231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.430604 (E_RNA) where: Base-Base interactions energy: -494.320 where: short stacking energy: -201.429 Base-Backbone interact. energy: -0.046 local terms energy: -189.063926 where: bonds (distance) C4'-P energy: -33.872 bonds (distance) P-C4' energy: -34.407 flat angles C4'-P-C4' energy: -35.422 flat angles P-C4'-P energy: -26.234 tors. eta vs tors. theta energy: -59.129 Dist. restrs. and SS energy: 0.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -664.638574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.638574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.134802 (E_RNA) where: Base-Base interactions energy: -464.977 where: short stacking energy: -197.136 Base-Backbone interact. energy: -0.014 local terms energy: -200.144375 where: bonds (distance) C4'-P energy: -29.547 bonds (distance) P-C4' energy: -37.432 flat angles C4'-P-C4' energy: -41.266 flat angles P-C4'-P energy: -30.354 tors. eta vs tors. theta energy: -61.545 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: 3 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -650.492590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.492590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.647104 (E_RNA) where: Base-Base interactions energy: -459.215 where: short stacking energy: -184.101 Base-Backbone interact. energy: -0.184 local terms energy: -191.247830 where: bonds (distance) C4'-P energy: -29.571 bonds (distance) P-C4' energy: -37.835 flat angles C4'-P-C4' energy: -41.914 flat angles P-C4'-P energy: -28.950 tors. eta vs tors. theta energy: -52.978 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: 4 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -654.272694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.272694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.890805 (E_RNA) where: Base-Base interactions energy: -456.261 where: short stacking energy: -191.862 Base-Backbone interact. energy: -0.573 local terms energy: -198.057249 where: bonds (distance) C4'-P energy: -37.850 bonds (distance) P-C4' energy: -32.370 flat angles C4'-P-C4' energy: -40.715 flat angles P-C4'-P energy: -28.769 tors. eta vs tors. theta energy: -58.352 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -619.425453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.425453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.569303 (E_RNA) where: Base-Base interactions energy: -435.036 where: short stacking energy: -179.590 Base-Backbone interact. energy: -0.256 local terms energy: -184.276883 where: bonds (distance) C4'-P energy: -35.538 bonds (distance) P-C4' energy: -30.613 flat angles C4'-P-C4' energy: -38.941 flat angles P-C4'-P energy: -24.048 tors. eta vs tors. theta energy: -55.137 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: 8, replica: 6 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -612.385049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.385049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.748195 (E_RNA) where: Base-Base interactions energy: -437.582 where: short stacking energy: -181.285 Base-Backbone interact. energy: 1.049 local terms energy: -176.216081 where: bonds (distance) C4'-P energy: -32.318 bonds (distance) P-C4' energy: -29.735 flat angles C4'-P-C4' energy: -33.555 flat angles P-C4'-P energy: -26.428 tors. eta vs tors. theta energy: -54.180 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: 9, replica: 9 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -604.388068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.388068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.611424 (E_RNA) where: Base-Base interactions energy: -436.498 where: short stacking energy: -171.479 Base-Backbone interact. energy: -0.235 local terms energy: -167.878697 where: bonds (distance) C4'-P energy: -29.684 bonds (distance) P-C4' energy: -33.835 flat angles C4'-P-C4' energy: -33.473 flat angles P-C4'-P energy: -20.753 tors. eta vs tors. theta energy: -50.134 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: 10, replica: 5 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -575.623969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.623969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.701476 (E_RNA) where: Base-Base interactions energy: -415.111 where: short stacking energy: -166.406 Base-Backbone interact. energy: -0.681 local terms energy: -160.909154 where: bonds (distance) C4'-P energy: -24.130 bonds (distance) P-C4' energy: -31.284 flat angles C4'-P-C4' energy: -39.146 flat angles P-C4'-P energy: -18.902 tors. eta vs tors. theta energy: -47.448 Dist. restrs. and SS energy: 1.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -712.496052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.496052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.124673 (E_RNA) where: Base-Base interactions energy: -494.954 where: short stacking energy: -204.569 Base-Backbone interact. energy: -0.210 local terms energy: -217.961287 where: bonds (distance) C4'-P energy: -38.861 bonds (distance) P-C4' energy: -41.475 flat angles C4'-P-C4' energy: -42.325 flat angles P-C4'-P energy: -31.696 tors. eta vs tors. theta energy: -63.603 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -706.701477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.701477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.326565 (E_RNA) where: Base-Base interactions energy: -503.040 where: short stacking energy: -202.508 Base-Backbone interact. energy: -0.011 local terms energy: -204.275029 where: bonds (distance) C4'-P energy: -37.550 bonds (distance) P-C4' energy: -38.143 flat angles C4'-P-C4' energy: -42.301 flat angles P-C4'-P energy: -25.920 tors. eta vs tors. theta energy: -60.361 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: 2 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -668.705104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.705104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.266318 (E_RNA) where: Base-Base interactions energy: -470.227 where: short stacking energy: -189.138 Base-Backbone interact. energy: -0.176 local terms energy: -198.863340 where: bonds (distance) C4'-P energy: -31.251 bonds (distance) P-C4' energy: -42.941 flat angles C4'-P-C4' energy: -41.623 flat angles P-C4'-P energy: -29.920 tors. eta vs tors. theta energy: -53.129 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: 10 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -668.200916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.200916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.898441 (E_RNA) where: Base-Base interactions energy: -461.668 where: short stacking energy: -194.205 Base-Backbone interact. energy: 1.953 local terms energy: -209.182910 where: bonds (distance) C4'-P energy: -29.680 bonds (distance) P-C4' energy: -35.537 flat angles C4'-P-C4' energy: -40.616 flat angles P-C4'-P energy: -35.242 tors. eta vs tors. theta energy: -68.108 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -650.576288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.576288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.810390 (E_RNA) where: Base-Base interactions energy: -460.761 where: short stacking energy: -189.022 Base-Backbone interact. energy: -0.123 local terms energy: -189.926269 where: bonds (distance) C4'-P energy: -39.509 bonds (distance) P-C4' energy: -35.662 flat angles C4'-P-C4' energy: -36.638 flat angles P-C4'-P energy: -25.479 tors. eta vs tors. theta energy: -52.638 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: 4 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -650.902687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.902687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.904311 (E_RNA) where: Base-Base interactions energy: -450.368 where: short stacking energy: -189.597 Base-Backbone interact. energy: 0.950 local terms energy: -202.485945 where: bonds (distance) C4'-P energy: -36.816 bonds (distance) P-C4' energy: -30.764 flat angles C4'-P-C4' energy: -42.077 flat angles P-C4'-P energy: -28.587 tors. eta vs tors. theta energy: -64.242 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: 8 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -624.617420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.617420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.003292 (E_RNA) where: Base-Base interactions energy: -436.695 where: short stacking energy: -179.328 Base-Backbone interact. energy: -0.758 local terms energy: -187.550751 where: bonds (distance) C4'-P energy: -34.459 bonds (distance) P-C4' energy: -34.859 flat angles C4'-P-C4' energy: -36.412 flat angles P-C4'-P energy: -30.218 tors. eta vs tors. theta energy: -51.603 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -595.914145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.914145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.286255 (E_RNA) where: Base-Base interactions energy: -432.312 where: short stacking energy: -184.294 Base-Backbone interact. energy: 0.128 local terms energy: -164.101495 where: bonds (distance) C4'-P energy: -26.908 bonds (distance) P-C4' energy: -32.248 flat angles C4'-P-C4' energy: -32.336 flat angles P-C4'-P energy: -23.551 tors. eta vs tors. theta energy: -49.059 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: 145 Temperature: 1.300000 Total energy: -590.527983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.527983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.059404 (E_RNA) where: Base-Base interactions energy: -418.396 where: short stacking energy: -177.123 Base-Backbone interact. energy: 0.312 local terms energy: -172.976050 where: bonds (distance) C4'-P energy: -18.042 bonds (distance) P-C4' energy: -33.977 flat angles C4'-P-C4' energy: -40.359 flat angles P-C4'-P energy: -24.952 tors. eta vs tors. theta energy: -55.646 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: 5 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -599.102828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.102828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.726912 (E_RNA) where: Base-Base interactions energy: -431.465 where: short stacking energy: -183.627 Base-Backbone interact. energy: 0.495 local terms energy: -168.757091 where: bonds (distance) C4'-P energy: -27.129 bonds (distance) P-C4' energy: -30.964 flat angles C4'-P-C4' energy: -30.417 flat angles P-C4'-P energy: -22.933 tors. eta vs tors. theta energy: -57.314 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: 146 Temperature: 0.900000 Total energy: -700.053290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.053290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.820529 (E_RNA) where: Base-Base interactions energy: -480.132 where: short stacking energy: -207.943 Base-Backbone interact. energy: -0.006 local terms energy: -220.682542 where: bonds (distance) C4'-P energy: -37.281 bonds (distance) P-C4' energy: -43.938 flat angles C4'-P-C4' energy: -44.411 flat angles P-C4'-P energy: -29.337 tors. eta vs tors. theta energy: -65.715 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: 2, replica: 7 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -698.193611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.193611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.320213 (E_RNA) where: Base-Base interactions energy: -497.109 where: short stacking energy: -206.229 Base-Backbone interact. energy: -0.006 local terms energy: -201.204994 where: bonds (distance) C4'-P energy: -35.308 bonds (distance) P-C4' energy: -32.075 flat angles C4'-P-C4' energy: -44.688 flat angles P-C4'-P energy: -27.226 tors. eta vs tors. theta energy: -61.909 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -686.235261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.235261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.956211 (E_RNA) where: Base-Base interactions energy: -484.760 where: short stacking energy: -197.099 Base-Backbone interact. energy: -0.023 local terms energy: -202.172550 where: bonds (distance) C4'-P energy: -35.125 bonds (distance) P-C4' energy: -37.411 flat angles C4'-P-C4' energy: -39.986 flat angles P-C4'-P energy: -26.702 tors. eta vs tors. theta energy: -62.949 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -674.465456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.465456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.647817 (E_RNA) where: Base-Base interactions energy: -481.190 where: short stacking energy: -202.773 Base-Backbone interact. energy: 1.699 local terms energy: -195.156654 where: bonds (distance) C4'-P energy: -37.673 bonds (distance) P-C4' energy: -30.681 flat angles C4'-P-C4' energy: -38.419 flat angles P-C4'-P energy: -26.162 tors. eta vs tors. theta energy: -62.222 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: 3 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -660.968840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.968840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.195846 (E_RNA) where: Base-Base interactions energy: -460.423 where: short stacking energy: -197.540 Base-Backbone interact. energy: 0.148 local terms energy: -200.920330 where: bonds (distance) C4'-P energy: -36.545 bonds (distance) P-C4' energy: -32.875 flat angles C4'-P-C4' energy: -39.531 flat angles P-C4'-P energy: -29.703 tors. eta vs tors. theta energy: -62.266 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -654.737634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.737634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.643206 (E_RNA) where: Base-Base interactions energy: -477.446 where: short stacking energy: -209.345 Base-Backbone interact. energy: -0.092 local terms energy: -178.105803 where: bonds (distance) C4'-P energy: -24.839 bonds (distance) P-C4' energy: -25.083 flat angles C4'-P-C4' energy: -39.368 flat angles P-C4'-P energy: -24.804 tors. eta vs tors. theta energy: -64.012 Dist. restrs. and SS energy: 0.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -631.264400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.264400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.613828 (E_RNA) where: Base-Base interactions energy: -445.951 where: short stacking energy: -173.276 Base-Backbone interact. energy: 0.454 local terms energy: -186.116265 where: bonds (distance) C4'-P energy: -28.089 bonds (distance) P-C4' energy: -32.914 flat angles C4'-P-C4' energy: -39.170 flat angles P-C4'-P energy: -27.382 tors. eta vs tors. theta energy: -58.561 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: 8, replica: 8 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -627.475154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.475154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.654099 (E_RNA) where: Base-Base interactions energy: -442.143 where: short stacking energy: -182.508 Base-Backbone interact. energy: -0.413 local terms energy: -185.097864 where: bonds (distance) C4'-P energy: -22.010 bonds (distance) P-C4' energy: -36.887 flat angles C4'-P-C4' energy: -41.696 flat angles P-C4'-P energy: -25.950 tors. eta vs tors. theta energy: -58.554 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -590.847426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.847426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.456065 (E_RNA) where: Base-Base interactions energy: -430.098 where: short stacking energy: -164.433 Base-Backbone interact. energy: 1.572 local terms energy: -162.930386 where: bonds (distance) C4'-P energy: -31.836 bonds (distance) P-C4' energy: -27.846 flat angles C4'-P-C4' energy: -28.925 flat angles P-C4'-P energy: -26.417 tors. eta vs tors. theta energy: -47.907 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -560.069728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.069728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.608780 (E_RNA) where: Base-Base interactions energy: -402.284 where: short stacking energy: -156.868 Base-Backbone interact. energy: -0.128 local terms energy: -158.196259 where: bonds (distance) C4'-P energy: -32.748 bonds (distance) P-C4' energy: -33.531 flat angles C4'-P-C4' energy: -26.808 flat angles P-C4'-P energy: -25.074 tors. eta vs tors. theta energy: -40.035 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: 1 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -709.931129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.931129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.232140 (E_RNA) where: Base-Base interactions energy: -502.346 where: short stacking energy: -213.389 Base-Backbone interact. energy: -0.005 local terms energy: -207.880921 where: bonds (distance) C4'-P energy: -39.295 bonds (distance) P-C4' energy: -37.931 flat angles C4'-P-C4' energy: -41.549 flat angles P-C4'-P energy: -27.837 tors. eta vs tors. theta energy: -61.269 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -691.619068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.619068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.942873 (E_RNA) where: Base-Base interactions energy: -484.862 where: short stacking energy: -200.037 Base-Backbone interact. energy: -0.306 local terms energy: -206.775127 where: bonds (distance) C4'-P energy: -36.710 bonds (distance) P-C4' energy: -38.543 flat angles C4'-P-C4' energy: -38.466 flat angles P-C4'-P energy: -33.621 tors. eta vs tors. theta energy: -59.435 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: 7 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -697.983231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.983231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.343938 (E_RNA) where: Base-Base interactions energy: -490.891 where: short stacking energy: -196.794 Base-Backbone interact. energy: 1.137 local terms energy: -208.589843 where: bonds (distance) C4'-P energy: -36.668 bonds (distance) P-C4' energy: -37.450 flat angles C4'-P-C4' energy: -43.037 flat angles P-C4'-P energy: -27.644 tors. eta vs tors. theta energy: -63.791 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: 10 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -683.285186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.285186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.798209 (E_RNA) where: Base-Base interactions energy: -482.309 where: short stacking energy: -193.708 Base-Backbone interact. energy: -0.037 local terms energy: -201.452774 where: bonds (distance) C4'-P energy: -37.197 bonds (distance) P-C4' energy: -33.827 flat angles C4'-P-C4' energy: -39.561 flat angles P-C4'-P energy: -29.091 tors. eta vs tors. theta energy: -61.777 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -665.038594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.038594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.209254 (E_RNA) where: Base-Base interactions energy: -457.836 where: short stacking energy: -177.789 Base-Backbone interact. energy: -0.103 local terms energy: -207.270293 where: bonds (distance) C4'-P energy: -42.071 bonds (distance) P-C4' energy: -38.646 flat angles C4'-P-C4' energy: -40.251 flat angles P-C4'-P energy: -27.142 tors. eta vs tors. theta energy: -59.160 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: 4 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -641.258537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.258537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.721770 (E_RNA) where: Base-Base interactions energy: -459.452 where: short stacking energy: -186.936 Base-Backbone interact. energy: -0.373 local terms energy: -181.896720 where: bonds (distance) C4'-P energy: -25.643 bonds (distance) P-C4' energy: -29.890 flat angles C4'-P-C4' energy: -42.767 flat angles P-C4'-P energy: -26.317 tors. eta vs tors. theta energy: -57.281 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: 9 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -629.973182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.973182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.506608 (E_RNA) where: Base-Base interactions energy: -447.486 where: short stacking energy: -187.166 Base-Backbone interact. energy: -0.109 local terms energy: -182.911214 where: bonds (distance) C4'-P energy: -30.781 bonds (distance) P-C4' energy: -30.684 flat angles C4'-P-C4' energy: -35.082 flat angles P-C4'-P energy: -31.524 tors. eta vs tors. theta energy: -54.840 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -618.758158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.758158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.922050 (E_RNA) where: Base-Base interactions energy: -443.480 where: short stacking energy: -183.276 Base-Backbone interact. energy: -0.204 local terms energy: -175.237435 where: bonds (distance) C4'-P energy: -24.505 bonds (distance) P-C4' energy: -31.796 flat angles C4'-P-C4' energy: -37.254 flat angles P-C4'-P energy: -27.226 tors. eta vs tors. theta energy: -54.456 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: 6 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -574.253814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.253814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.087646 (E_RNA) where: Base-Base interactions energy: -413.355 where: short stacking energy: -163.538 Base-Backbone interact. energy: -0.069 local terms energy: -162.663307 where: bonds (distance) C4'-P energy: -33.019 bonds (distance) P-C4' energy: -34.629 flat angles C4'-P-C4' energy: -25.888 flat angles P-C4'-P energy: -19.826 tors. eta vs tors. theta energy: -49.301 Dist. restrs. and SS energy: 1.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -528.673029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.673029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.445197 (E_RNA) where: Base-Base interactions energy: -370.077 where: short stacking energy: -150.135 Base-Backbone interact. energy: -0.338 local terms energy: -159.030921 where: bonds (distance) C4'-P energy: -29.315 bonds (distance) P-C4' energy: -35.820 flat angles C4'-P-C4' energy: -40.520 flat angles P-C4'-P energy: -18.852 tors. eta vs tors. theta energy: -34.523 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: 1, replica: 1 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -714.156896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.156896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.652081 (E_RNA) where: Base-Base interactions energy: -503.759 where: short stacking energy: -217.262 Base-Backbone interact. energy: -0.034 local terms energy: -210.858898 where: bonds (distance) C4'-P energy: -38.168 bonds (distance) P-C4' energy: -34.550 flat angles C4'-P-C4' energy: -40.971 flat angles P-C4'-P energy: -28.512 tors. eta vs tors. theta energy: -68.657 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: 2, replica: 2 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -686.511076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.511076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.768685 (E_RNA) where: Base-Base interactions energy: -481.953 where: short stacking energy: -190.787 Base-Backbone interact. energy: -0.286 local terms energy: -204.529370 where: bonds (distance) C4'-P energy: -39.542 bonds (distance) P-C4' energy: -32.893 flat angles C4'-P-C4' energy: -46.038 flat angles P-C4'-P energy: -29.680 tors. eta vs tors. theta energy: -56.376 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: 7 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -697.141198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.141198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.146633 (E_RNA) where: Base-Base interactions energy: -483.338 where: short stacking energy: -203.669 Base-Backbone interact. energy: -0.491 local terms energy: -214.317741 where: bonds (distance) C4'-P energy: -39.191 bonds (distance) P-C4' energy: -39.418 flat angles C4'-P-C4' energy: -37.972 flat angles P-C4'-P energy: -31.837 tors. eta vs tors. theta energy: -65.900 Dist. restrs. and SS energy: 1.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -677.752884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.752884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.692861 (E_RNA) where: Base-Base interactions energy: -488.016 where: short stacking energy: -205.216 Base-Backbone interact. energy: -0.119 local terms energy: -190.557326 where: bonds (distance) C4'-P energy: -33.664 bonds (distance) P-C4' energy: -31.908 flat angles C4'-P-C4' energy: -39.122 flat angles P-C4'-P energy: -26.732 tors. eta vs tors. theta energy: -59.132 Dist. restrs. and SS energy: 0.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -653.042406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.042406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.654908 (E_RNA) where: Base-Base interactions energy: -470.949 where: short stacking energy: -189.393 Base-Backbone interact. energy: 1.043 local terms energy: -183.749459 where: bonds (distance) C4'-P energy: -30.281 bonds (distance) P-C4' energy: -30.324 flat angles C4'-P-C4' energy: -39.622 flat angles P-C4'-P energy: -26.323 tors. eta vs tors. theta energy: -57.199 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -641.862133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.862133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.260712 (E_RNA) where: Base-Base interactions energy: -460.906 where: short stacking energy: -188.757 Base-Backbone interact. energy: -0.332 local terms energy: -181.022547 where: bonds (distance) C4'-P energy: -34.754 bonds (distance) P-C4' energy: -30.635 flat angles C4'-P-C4' energy: -34.904 flat angles P-C4'-P energy: -27.304 tors. eta vs tors. theta energy: -53.426 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -628.335056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.335056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.818932 (E_RNA) where: Base-Base interactions energy: -442.739 where: short stacking energy: -183.497 Base-Backbone interact. energy: -0.162 local terms energy: -185.917508 where: bonds (distance) C4'-P energy: -41.525 bonds (distance) P-C4' energy: -30.355 flat angles C4'-P-C4' energy: -42.342 flat angles P-C4'-P energy: -18.103 tors. eta vs tors. theta energy: -53.593 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: 148 Temperature: 1.250000 Total energy: -616.766568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.766568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.179218 (E_RNA) where: Base-Base interactions energy: -432.572 where: short stacking energy: -182.029 Base-Backbone interact. energy: -0.058 local terms energy: -184.549116 where: bonds (distance) C4'-P energy: -28.900 bonds (distance) P-C4' energy: -32.350 flat angles C4'-P-C4' energy: -38.346 flat angles P-C4'-P energy: -23.177 tors. eta vs tors. theta energy: -61.776 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: 9, replica: 6 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -604.805798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.805798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.259281 (E_RNA) where: Base-Base interactions energy: -418.864 where: short stacking energy: -177.885 Base-Backbone interact. energy: -0.653 local terms energy: -185.742748 where: bonds (distance) C4'-P energy: -32.208 bonds (distance) P-C4' energy: -39.184 flat angles C4'-P-C4' energy: -36.324 flat angles P-C4'-P energy: -27.465 tors. eta vs tors. theta energy: -50.561 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: 148 Temperature: 1.350000 Total energy: -539.049122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.049122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.266380 (E_RNA) where: Base-Base interactions energy: -380.668 where: short stacking energy: -155.731 Base-Backbone interact. energy: -0.004 local terms energy: -158.595032 where: bonds (distance) C4'-P energy: -35.069 bonds (distance) P-C4' energy: -35.341 flat angles C4'-P-C4' energy: -25.825 flat angles P-C4'-P energy: -21.719 tors. eta vs tors. theta energy: -40.640 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: 1 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -703.943838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.943838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.242678 (E_RNA) where: Base-Base interactions energy: -486.315 where: short stacking energy: -198.080 Base-Backbone interact. energy: 0.712 local terms energy: -218.640222 where: bonds (distance) C4'-P energy: -41.626 bonds (distance) P-C4' energy: -41.341 flat angles C4'-P-C4' energy: -38.556 flat angles P-C4'-P energy: -32.174 tors. eta vs tors. theta energy: -64.944 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: 7 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -694.748812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.748812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.345478 (E_RNA) where: Base-Base interactions energy: -490.019 where: short stacking energy: -213.788 Base-Backbone interact. energy: -0.018 local terms energy: -205.308677 where: bonds (distance) C4'-P energy: -34.994 bonds (distance) P-C4' energy: -41.497 flat angles C4'-P-C4' energy: -41.731 flat angles P-C4'-P energy: -23.641 tors. eta vs tors. theta energy: -63.446 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: 2 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -676.514446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.514446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.118752 (E_RNA) where: Base-Base interactions energy: -472.159 where: short stacking energy: -200.233 Base-Backbone interact. energy: -0.900 local terms energy: -204.060275 where: bonds (distance) C4'-P energy: -29.818 bonds (distance) P-C4' energy: -35.228 flat angles C4'-P-C4' energy: -39.010 flat angles P-C4'-P energy: -34.193 tors. eta vs tors. theta energy: -65.811 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -666.832025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.832025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.502085 (E_RNA) where: Base-Base interactions energy: -471.461 where: short stacking energy: -187.583 Base-Backbone interact. energy: -0.049 local terms energy: -195.991793 where: bonds (distance) C4'-P energy: -33.770 bonds (distance) P-C4' energy: -33.686 flat angles C4'-P-C4' energy: -39.772 flat angles P-C4'-P energy: -32.285 tors. eta vs tors. theta energy: -56.479 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: 5, replica: 3 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -661.031295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.031295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.579770 (E_RNA) where: Base-Base interactions energy: -457.877 where: short stacking energy: -195.809 Base-Backbone interact. energy: -0.054 local terms energy: -203.649326 where: bonds (distance) C4'-P energy: -30.953 bonds (distance) P-C4' energy: -35.834 flat angles C4'-P-C4' energy: -43.968 flat angles P-C4'-P energy: -29.385 tors. eta vs tors. theta energy: -63.510 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -660.403746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.403746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.344910 (E_RNA) where: Base-Base interactions energy: -463.206 where: short stacking energy: -194.675 Base-Backbone interact. energy: -0.002 local terms energy: -198.136480 where: bonds (distance) C4'-P energy: -38.611 bonds (distance) P-C4' energy: -29.723 flat angles C4'-P-C4' energy: -35.007 flat angles P-C4'-P energy: -28.272 tors. eta vs tors. theta energy: -66.523 Dist. restrs. and SS energy: 0.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -644.364463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.364463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.312858 (E_RNA) where: Base-Base interactions energy: -448.772 where: short stacking energy: -186.063 Base-Backbone interact. energy: -0.657 local terms energy: -195.884693 where: bonds (distance) C4'-P energy: -33.128 bonds (distance) P-C4' energy: -32.560 flat angles C4'-P-C4' energy: -42.329 flat angles P-C4'-P energy: -27.364 tors. eta vs tors. theta energy: -60.504 Dist. restrs. and SS energy: 0.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -599.880010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.880010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.321577 (E_RNA) where: Base-Base interactions energy: -432.241 where: short stacking energy: -177.480 Base-Backbone interact. energy: -0.231 local terms energy: -167.848986 where: bonds (distance) C4'-P energy: -20.829 bonds (distance) P-C4' energy: -29.740 flat angles C4'-P-C4' energy: -35.172 flat angles P-C4'-P energy: -22.631 tors. eta vs tors. theta energy: -59.478 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: 9, replica: 6 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -611.836221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.836221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.811742 (E_RNA) where: Base-Base interactions energy: -435.261 where: short stacking energy: -179.994 Base-Backbone interact. energy: -0.160 local terms energy: -178.390071 where: bonds (distance) C4'-P energy: -32.971 bonds (distance) P-C4' energy: -30.715 flat angles C4'-P-C4' energy: -37.794 flat angles P-C4'-P energy: -22.304 tors. eta vs tors. theta energy: -54.606 Dist. restrs. and SS energy: 1.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -506.932488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.932488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.968011 (E_RNA) where: Base-Base interactions energy: -358.332 where: short stacking energy: -145.333 Base-Backbone interact. energy: -1.037 local terms energy: -149.599113 where: bonds (distance) C4'-P energy: -22.697 bonds (distance) P-C4' energy: -35.989 flat angles C4'-P-C4' energy: -36.945 flat angles P-C4'-P energy: -12.444 tors. eta vs tors. theta energy: -41.524 Dist. restrs. and SS energy: 2.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -707.098736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.098736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.229395 (E_RNA) where: Base-Base interactions energy: -492.173 where: short stacking energy: -206.706 Base-Backbone interact. energy: -0.019 local terms energy: -215.037366 where: bonds (distance) C4'-P energy: -37.978 bonds (distance) P-C4' energy: -40.961 flat angles C4'-P-C4' energy: -44.413 flat angles P-C4'-P energy: -29.672 tors. eta vs tors. theta energy: -62.013 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: 2, replica: 1 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -686.938162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.938162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.412227 (E_RNA) where: Base-Base interactions energy: -486.870 where: short stacking energy: -199.562 Base-Backbone interact. energy: -0.370 local terms energy: -200.171727 where: bonds (distance) C4'-P energy: -33.514 bonds (distance) P-C4' energy: -38.423 flat angles C4'-P-C4' energy: -42.013 flat angles P-C4'-P energy: -29.506 tors. eta vs tors. theta energy: -56.715 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -674.555927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.555927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.111689 (E_RNA) where: Base-Base interactions energy: -469.655 where: short stacking energy: -192.369 Base-Backbone interact. energy: -0.931 local terms energy: -204.525914 where: bonds (distance) C4'-P energy: -35.894 bonds (distance) P-C4' energy: -38.234 flat angles C4'-P-C4' energy: -41.305 flat angles P-C4'-P energy: -25.747 tors. eta vs tors. theta energy: -63.345 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -664.370769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.370769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.508456 (E_RNA) where: Base-Base interactions energy: -461.708 where: short stacking energy: -200.583 Base-Backbone interact. energy: 0.942 local terms energy: -203.743034 where: bonds (distance) C4'-P energy: -34.651 bonds (distance) P-C4' energy: -37.668 flat angles C4'-P-C4' energy: -41.980 flat angles P-C4'-P energy: -26.709 tors. eta vs tors. theta energy: -62.735 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: 5, replica: 3 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -644.984743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.984743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.714891 (E_RNA) where: Base-Base interactions energy: -465.734 where: short stacking energy: -192.010 Base-Backbone interact. energy: -0.220 local terms energy: -179.761221 where: bonds (distance) C4'-P energy: -29.315 bonds (distance) P-C4' energy: -32.516 flat angles C4'-P-C4' energy: -37.446 flat angles P-C4'-P energy: -27.697 tors. eta vs tors. theta energy: -52.788 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: 4 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -646.344078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.344078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.060955 (E_RNA) where: Base-Base interactions energy: -453.400 where: short stacking energy: -183.346 Base-Backbone interact. energy: -0.438 local terms energy: -193.223605 where: bonds (distance) C4'-P energy: -36.529 bonds (distance) P-C4' energy: -37.051 flat angles C4'-P-C4' energy: -39.210 flat angles P-C4'-P energy: -24.036 tors. eta vs tors. theta energy: -56.398 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: 7, replica: 9 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -621.450710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.450710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.865271 (E_RNA) where: Base-Base interactions energy: -448.825 where: short stacking energy: -173.712 Base-Backbone interact. energy: -0.007 local terms energy: -173.033440 where: bonds (distance) C4'-P energy: -29.896 bonds (distance) P-C4' energy: -39.358 flat angles C4'-P-C4' energy: -28.926 flat angles P-C4'-P energy: -24.971 tors. eta vs tors. theta energy: -49.883 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: 8, replica: 8 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -601.952963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.952963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.169737 (E_RNA) where: Base-Base interactions energy: -429.815 where: short stacking energy: -173.673 Base-Backbone interact. energy: -0.258 local terms energy: -172.096692 where: bonds (distance) C4'-P energy: -26.772 bonds (distance) P-C4' energy: -28.452 flat angles C4'-P-C4' energy: -39.621 flat angles P-C4'-P energy: -22.163 tors. eta vs tors. theta energy: -55.088 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: 9, replica: 5 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -570.156291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.156291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.104551 (E_RNA) where: Base-Base interactions energy: -398.839 where: short stacking energy: -159.031 Base-Backbone interact. energy: -0.410 local terms energy: -171.855728 where: bonds (distance) C4'-P energy: -33.009 bonds (distance) P-C4' energy: -32.312 flat angles C4'-P-C4' energy: -35.614 flat angles P-C4'-P energy: -23.376 tors. eta vs tors. theta energy: -47.545 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: 10, replica: 6 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -608.531753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.531753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.472823 (E_RNA) where: Base-Base interactions energy: -438.381 where: short stacking energy: -169.926 Base-Backbone interact. energy: 0.196 local terms energy: -171.288586 where: bonds (distance) C4'-P energy: -24.179 bonds (distance) P-C4' energy: -34.872 flat angles C4'-P-C4' energy: -32.668 flat angles P-C4'-P energy: -26.811 tors. eta vs tors. theta energy: -52.760 Dist. restrs. and SS energy: 0.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -717.058680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.058680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.506560 (E_RNA) where: Base-Base interactions energy: -502.861 where: short stacking energy: -212.793 Base-Backbone interact. energy: -0.097 local terms energy: -214.548983 where: bonds (distance) C4'-P energy: -37.779 bonds (distance) P-C4' energy: -36.932 flat angles C4'-P-C4' energy: -41.485 flat angles P-C4'-P energy: -32.901 tors. eta vs tors. theta energy: -65.452 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: 1 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -685.106189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.106189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.407516 (E_RNA) where: Base-Base interactions energy: -485.138 where: short stacking energy: -201.023 Base-Backbone interact. energy: -0.168 local terms energy: -200.101481 where: bonds (distance) C4'-P energy: -32.897 bonds (distance) P-C4' energy: -36.695 flat angles C4'-P-C4' energy: -41.676 flat angles P-C4'-P energy: -28.384 tors. eta vs tors. theta energy: -60.450 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: 3, replica: 2 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -680.351624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.351624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.826379 (E_RNA) where: Base-Base interactions energy: -480.370 where: short stacking energy: -194.263 Base-Backbone interact. energy: -0.004 local terms energy: -200.452557 where: bonds (distance) C4'-P energy: -30.698 bonds (distance) P-C4' energy: -37.291 flat angles C4'-P-C4' energy: -40.656 flat angles P-C4'-P energy: -32.166 tors. eta vs tors. theta energy: -59.641 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -666.272264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.272264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.964594 (E_RNA) where: Base-Base interactions energy: -472.062 where: short stacking energy: -205.401 Base-Backbone interact. energy: -0.030 local terms energy: -194.871863 where: bonds (distance) C4'-P energy: -26.619 bonds (distance) P-C4' energy: -34.722 flat angles C4'-P-C4' energy: -39.547 flat angles P-C4'-P energy: -29.661 tors. eta vs tors. theta energy: -64.322 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: 151 Temperature: 1.100000 Total energy: -646.145701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.145701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.515712 (E_RNA) where: Base-Base interactions energy: -468.662 where: short stacking energy: -201.273 Base-Backbone interact. energy: -0.131 local terms energy: -177.723416 where: bonds (distance) C4'-P energy: -23.337 bonds (distance) P-C4' energy: -36.583 flat angles C4'-P-C4' energy: -38.117 flat angles P-C4'-P energy: -22.186 tors. eta vs tors. theta energy: -57.501 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: 9 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -656.311575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.311575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.605932 (E_RNA) where: Base-Base interactions energy: -461.107 where: short stacking energy: -200.074 Base-Backbone interact. energy: -0.027 local terms energy: -195.471574 where: bonds (distance) C4'-P energy: -31.345 bonds (distance) P-C4' energy: -34.326 flat angles C4'-P-C4' energy: -39.068 flat angles P-C4'-P energy: -27.674 tors. eta vs tors. theta energy: -63.059 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -646.682761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.682761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.277035 (E_RNA) where: Base-Base interactions energy: -453.086 where: short stacking energy: -179.357 Base-Backbone interact. energy: -0.134 local terms energy: -194.056401 where: bonds (distance) C4'-P energy: -38.844 bonds (distance) P-C4' energy: -35.436 flat angles C4'-P-C4' energy: -36.608 flat angles P-C4'-P energy: -27.707 tors. eta vs tors. theta energy: -55.461 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: 8, replica: 5 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -598.910761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.910761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.409856 (E_RNA) where: Base-Base interactions energy: -422.728 where: short stacking energy: -167.302 Base-Backbone interact. energy: -0.231 local terms energy: -176.450949 where: bonds (distance) C4'-P energy: -29.970 bonds (distance) P-C4' energy: -37.220 flat angles C4'-P-C4' energy: -36.702 flat angles P-C4'-P energy: -23.187 tors. eta vs tors. theta energy: -49.371 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: 9, replica: 8 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -589.080861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.080861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.387372 (E_RNA) where: Base-Base interactions energy: -430.769 where: short stacking energy: -172.295 Base-Backbone interact. energy: -0.206 local terms energy: -158.412541 where: bonds (distance) C4'-P energy: -25.473 bonds (distance) P-C4' energy: -26.788 flat angles C4'-P-C4' energy: -37.945 flat angles P-C4'-P energy: -17.789 tors. eta vs tors. theta energy: -50.417 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: 6 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -576.323584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.323584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.643559 (E_RNA) where: Base-Base interactions energy: -410.920 where: short stacking energy: -156.374 Base-Backbone interact. energy: -0.195 local terms energy: -166.528617 where: bonds (distance) C4'-P energy: -31.024 bonds (distance) P-C4' energy: -29.197 flat angles C4'-P-C4' energy: -28.885 flat angles P-C4'-P energy: -27.698 tors. eta vs tors. theta energy: -49.725 Dist. restrs. and SS energy: 1.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -719.083494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.083494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.517726 (E_RNA) where: Base-Base interactions energy: -496.373 where: short stacking energy: -218.378 Base-Backbone interact. energy: -0.930 local terms energy: -222.214796 where: bonds (distance) C4'-P energy: -40.493 bonds (distance) P-C4' energy: -34.462 flat angles C4'-P-C4' energy: -45.624 flat angles P-C4'-P energy: -33.490 tors. eta vs tors. theta energy: -68.145 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: 1 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -699.231891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.231891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.562175 (E_RNA) where: Base-Base interactions energy: -491.565 where: short stacking energy: -212.032 Base-Backbone interact. energy: -0.441 local terms energy: -207.556135 where: bonds (distance) C4'-P energy: -43.209 bonds (distance) P-C4' energy: -31.783 flat angles C4'-P-C4' energy: -39.920 flat angles P-C4'-P energy: -32.261 tors. eta vs tors. theta energy: -60.383 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: 3, replica: 2 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -704.828542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.828542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.350669 (E_RNA) where: Base-Base interactions energy: -496.826 where: short stacking energy: -212.042 Base-Backbone interact. energy: -0.418 local terms energy: -208.106080 where: bonds (distance) C4'-P energy: -28.189 bonds (distance) P-C4' energy: -41.133 flat angles C4'-P-C4' energy: -40.596 flat angles P-C4'-P energy: -33.652 tors. eta vs tors. theta energy: -64.535 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: 10 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -667.328723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.328723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.526247 (E_RNA) where: Base-Base interactions energy: -473.615 where: short stacking energy: -205.991 Base-Backbone interact. energy: -0.291 local terms energy: -193.620006 where: bonds (distance) C4'-P energy: -27.437 bonds (distance) P-C4' energy: -32.842 flat angles C4'-P-C4' energy: -41.082 flat angles P-C4'-P energy: -30.670 tors. eta vs tors. theta energy: -61.589 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: 3 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -644.340116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.340116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.965731 (E_RNA) where: Base-Base interactions energy: -457.446 where: short stacking energy: -188.490 Base-Backbone interact. energy: -0.032 local terms energy: -187.487520 where: bonds (distance) C4'-P energy: -25.502 bonds (distance) P-C4' energy: -32.663 flat angles C4'-P-C4' energy: -40.700 flat angles P-C4'-P energy: -28.381 tors. eta vs tors. theta energy: -60.241 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: 6, replica: 9 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -639.886614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.886614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.178405 (E_RNA) where: Base-Base interactions energy: -444.203 where: short stacking energy: -192.048 Base-Backbone interact. energy: -0.395 local terms energy: -195.580048 where: bonds (distance) C4'-P energy: -28.403 bonds (distance) P-C4' energy: -37.090 flat angles C4'-P-C4' energy: -44.802 flat angles P-C4'-P energy: -29.772 tors. eta vs tors. theta energy: -55.513 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: 7, replica: 5 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -617.206250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.206250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.817742 (E_RNA) where: Base-Base interactions energy: -444.096 where: short stacking energy: -182.515 Base-Backbone interact. energy: -0.411 local terms energy: -173.310679 where: bonds (distance) C4'-P energy: -24.124 bonds (distance) P-C4' energy: -31.282 flat angles C4'-P-C4' energy: -42.623 flat angles P-C4'-P energy: -26.474 tors. eta vs tors. theta energy: -48.808 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: 8, replica: 4 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -636.194149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.194149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.909140 (E_RNA) where: Base-Base interactions energy: -453.897 where: short stacking energy: -176.995 Base-Backbone interact. energy: 2.318 local terms energy: -185.330271 where: bonds (distance) C4'-P energy: -25.161 bonds (distance) P-C4' energy: -35.413 flat angles C4'-P-C4' energy: -35.509 flat angles P-C4'-P energy: -33.026 tors. eta vs tors. theta energy: -56.221 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -600.462428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.462428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.012625 (E_RNA) where: Base-Base interactions energy: -421.404 where: short stacking energy: -171.874 Base-Backbone interact. energy: 0.406 local terms energy: -180.015267 where: bonds (distance) C4'-P energy: -33.536 bonds (distance) P-C4' energy: -27.491 flat angles C4'-P-C4' energy: -42.229 flat angles P-C4'-P energy: -26.215 tors. eta vs tors. theta energy: -50.545 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -551.492939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.492939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.693705 (E_RNA) where: Base-Base interactions energy: -395.469 where: short stacking energy: -149.366 Base-Backbone interact. energy: 1.239 local terms energy: -157.463191 where: bonds (distance) C4'-P energy: -21.733 bonds (distance) P-C4' energy: -27.174 flat angles C4'-P-C4' energy: -35.406 flat angles P-C4'-P energy: -28.113 tors. eta vs tors. theta energy: -45.037 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: 1, replica: 7 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -713.626554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.626554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.764651 (E_RNA) where: Base-Base interactions energy: -504.375 where: short stacking energy: -213.686 Base-Backbone interact. energy: -0.423 local terms energy: -208.966842 where: bonds (distance) C4'-P energy: -27.705 bonds (distance) P-C4' energy: -40.408 flat angles C4'-P-C4' energy: -42.391 flat angles P-C4'-P energy: -30.180 tors. eta vs tors. theta energy: -68.282 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: 153 Temperature: 0.950000 Total energy: -702.593492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.593492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.944684 (E_RNA) where: Base-Base interactions energy: -483.928 where: short stacking energy: -214.210 Base-Backbone interact. energy: -0.016 local terms energy: -219.000290 where: bonds (distance) C4'-P energy: -34.745 bonds (distance) P-C4' energy: -37.121 flat angles C4'-P-C4' energy: -47.076 flat angles P-C4'-P energy: -32.174 tors. eta vs tors. theta energy: -67.885 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: 1 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -684.554890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.554890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.782200 (E_RNA) where: Base-Base interactions energy: -486.190 where: short stacking energy: -211.121 Base-Backbone interact. energy: -0.063 local terms energy: -198.529337 where: bonds (distance) C4'-P energy: -33.216 bonds (distance) P-C4' energy: -32.508 flat angles C4'-P-C4' energy: -41.797 flat angles P-C4'-P energy: -28.977 tors. eta vs tors. theta energy: -62.031 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: 10 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -676.871627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.871627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.001061 (E_RNA) where: Base-Base interactions energy: -481.521 where: short stacking energy: -203.971 Base-Backbone interact. energy: -0.048 local terms energy: -195.431985 where: bonds (distance) C4'-P energy: -31.374 bonds (distance) P-C4' energy: -31.174 flat angles C4'-P-C4' energy: -42.296 flat angles P-C4'-P energy: -24.058 tors. eta vs tors. theta energy: -66.531 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: 3 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -639.860042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.860042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.037162 (E_RNA) where: Base-Base interactions energy: -439.614 where: short stacking energy: -168.861 Base-Backbone interact. energy: -0.622 local terms energy: -199.801351 where: bonds (distance) C4'-P energy: -39.880 bonds (distance) P-C4' energy: -35.008 flat angles C4'-P-C4' energy: -43.416 flat angles P-C4'-P energy: -30.727 tors. eta vs tors. theta energy: -50.770 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -657.013547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.013547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.614301 (E_RNA) where: Base-Base interactions energy: -467.863 where: short stacking energy: -205.074 Base-Backbone interact. energy: -0.016 local terms energy: -189.735330 where: bonds (distance) C4'-P energy: -36.617 bonds (distance) P-C4' energy: -29.192 flat angles C4'-P-C4' energy: -41.933 flat angles P-C4'-P energy: -20.846 tors. eta vs tors. theta energy: -61.147 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: 7, replica: 9 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -624.374469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.374469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.482463 (E_RNA) where: Base-Base interactions energy: -439.357 where: short stacking energy: -184.804 Base-Backbone interact. energy: 0.035 local terms energy: -185.160904 where: bonds (distance) C4'-P energy: -19.797 bonds (distance) P-C4' energy: -38.212 flat angles C4'-P-C4' energy: -38.538 flat angles P-C4'-P energy: -32.206 tors. eta vs tors. theta energy: -56.407 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: 6 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -615.268346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.268346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.446205 (E_RNA) where: Base-Base interactions energy: -448.000 where: short stacking energy: -187.336 Base-Backbone interact. energy: 0.894 local terms energy: -168.339836 where: bonds (distance) C4'-P energy: -24.011 bonds (distance) P-C4' energy: -32.061 flat angles C4'-P-C4' energy: -39.263 flat angles P-C4'-P energy: -25.124 tors. eta vs tors. theta energy: -47.881 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -620.438673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.438673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.105306 (E_RNA) where: Base-Base interactions energy: -447.772 where: short stacking energy: -182.032 Base-Backbone interact. energy: -0.244 local terms energy: -173.089796 where: bonds (distance) C4'-P energy: -38.598 bonds (distance) P-C4' energy: -20.869 flat angles C4'-P-C4' energy: -32.533 flat angles P-C4'-P energy: -22.624 tors. eta vs tors. theta energy: -58.466 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: 10, replica: 8 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -564.589018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.589018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.538358 (E_RNA) where: Base-Base interactions energy: -404.715 where: short stacking energy: -158.957 Base-Backbone interact. energy: -0.408 local terms energy: -160.415748 where: bonds (distance) C4'-P energy: -25.625 bonds (distance) P-C4' energy: -33.821 flat angles C4'-P-C4' energy: -31.086 flat angles P-C4'-P energy: -20.451 tors. eta vs tors. theta energy: -49.433 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: 1, replica: 2 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -703.620166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.620166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.705736 (E_RNA) where: Base-Base interactions energy: -486.897 where: short stacking energy: -204.601 Base-Backbone interact. energy: -0.011 local terms energy: -216.797281 where: bonds (distance) C4'-P energy: -40.773 bonds (distance) P-C4' energy: -36.254 flat angles C4'-P-C4' energy: -42.289 flat angles P-C4'-P energy: -29.515 tors. eta vs tors. theta energy: -67.966 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: 2, replica: 7 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -699.206428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.206428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.593689 (E_RNA) where: Base-Base interactions energy: -481.971 where: short stacking energy: -202.735 Base-Backbone interact. energy: -1.374 local terms energy: -216.247964 where: bonds (distance) C4'-P energy: -34.788 bonds (distance) P-C4' energy: -37.985 flat angles C4'-P-C4' energy: -43.083 flat angles P-C4'-P energy: -31.605 tors. eta vs tors. theta energy: -68.787 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -685.587062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.587062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.840832 (E_RNA) where: Base-Base interactions energy: -475.565 where: short stacking energy: -201.856 Base-Backbone interact. energy: -0.081 local terms energy: -210.194483 where: bonds (distance) C4'-P energy: -42.291 bonds (distance) P-C4' energy: -34.199 flat angles C4'-P-C4' energy: -42.329 flat angles P-C4'-P energy: -27.518 tors. eta vs tors. theta energy: -63.858 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -661.823453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.823453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.713730 (E_RNA) where: Base-Base interactions energy: -454.490 where: short stacking energy: -205.510 Base-Backbone interact. energy: -0.018 local terms energy: -208.206193 where: bonds (distance) C4'-P energy: -39.250 bonds (distance) P-C4' energy: -28.525 flat angles C4'-P-C4' energy: -43.349 flat angles P-C4'-P energy: -31.545 tors. eta vs tors. theta energy: -65.537 Dist. restrs. and SS energy: 0.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -656.365470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.365470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.820188 (E_RNA) where: Base-Base interactions energy: -459.578 where: short stacking energy: -192.753 Base-Backbone interact. energy: -0.029 local terms energy: -197.212647 where: bonds (distance) C4'-P energy: -33.153 bonds (distance) P-C4' energy: -27.681 flat angles C4'-P-C4' energy: -43.192 flat angles P-C4'-P energy: -32.241 tors. eta vs tors. theta energy: -60.945 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: 3 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -634.599791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.599791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.230918 (E_RNA) where: Base-Base interactions energy: -459.776 where: short stacking energy: -191.846 Base-Backbone interact. energy: 0.033 local terms energy: -175.488026 where: bonds (distance) C4'-P energy: -30.711 bonds (distance) P-C4' energy: -29.322 flat angles C4'-P-C4' energy: -30.040 flat angles P-C4'-P energy: -29.370 tors. eta vs tors. theta energy: -56.044 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: 6 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -627.223221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.223221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.473299 (E_RNA) where: Base-Base interactions energy: -438.569 where: short stacking energy: -188.220 Base-Backbone interact. energy: -0.014 local terms energy: -188.890016 where: bonds (distance) C4'-P energy: -33.758 bonds (distance) P-C4' energy: -24.498 flat angles C4'-P-C4' energy: -37.208 flat angles P-C4'-P energy: -31.217 tors. eta vs tors. theta energy: -62.209 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: 9 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -597.164130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.164130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.394413 (E_RNA) where: Base-Base interactions energy: -451.643 where: short stacking energy: -183.240 Base-Backbone interact. energy: -0.121 local terms energy: -145.630038 where: bonds (distance) C4'-P energy: -29.750 bonds (distance) P-C4' energy: -17.841 flat angles C4'-P-C4' energy: -26.608 flat angles P-C4'-P energy: -21.443 tors. eta vs tors. theta energy: -49.988 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: 8 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -598.883207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.883207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.360125 (E_RNA) where: Base-Base interactions energy: -428.397 where: short stacking energy: -163.017 Base-Backbone interact. energy: -0.507 local terms energy: -170.456244 where: bonds (distance) C4'-P energy: -32.362 bonds (distance) P-C4' energy: -31.257 flat angles C4'-P-C4' energy: -35.038 flat angles P-C4'-P energy: -23.391 tors. eta vs tors. theta energy: -48.408 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: 4 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -580.635764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.635764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.573527 (E_RNA) where: Base-Base interactions energy: -421.768 where: short stacking energy: -163.945 Base-Backbone interact. energy: 0.211 local terms energy: -160.016847 where: bonds (distance) C4'-P energy: -27.418 bonds (distance) P-C4' energy: -26.124 flat angles C4'-P-C4' energy: -34.383 flat angles P-C4'-P energy: -22.591 tors. eta vs tors. theta energy: -49.501 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: 2 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -707.221769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.221769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.353975 (E_RNA) where: Base-Base interactions energy: -495.549 where: short stacking energy: -209.028 Base-Backbone interact. energy: -0.026 local terms energy: -211.779719 where: bonds (distance) C4'-P energy: -36.065 bonds (distance) P-C4' energy: -38.738 flat angles C4'-P-C4' energy: -42.991 flat angles P-C4'-P energy: -31.022 tors. eta vs tors. theta energy: -62.964 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: 2, replica: 7 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -703.375823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.375823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.560262 (E_RNA) where: Base-Base interactions energy: -491.659 where: short stacking energy: -207.572 Base-Backbone interact. energy: -0.291 local terms energy: -211.609926 where: bonds (distance) C4'-P energy: -34.695 bonds (distance) P-C4' energy: -38.799 flat angles C4'-P-C4' energy: -41.429 flat angles P-C4'-P energy: -30.721 tors. eta vs tors. theta energy: -65.966 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: 10 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -685.389676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.389676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.695067 (E_RNA) where: Base-Base interactions energy: -479.787 where: short stacking energy: -202.403 Base-Backbone interact. energy: 0.258 local terms energy: -206.166251 where: bonds (distance) C4'-P energy: -34.292 bonds (distance) P-C4' energy: -37.771 flat angles C4'-P-C4' energy: -46.628 flat angles P-C4'-P energy: -23.996 tors. eta vs tors. theta energy: -63.479 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: 1 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -667.854077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.854077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.018201 (E_RNA) where: Base-Base interactions energy: -468.260 where: short stacking energy: -199.815 Base-Backbone interact. energy: -0.018 local terms energy: -199.739716 where: bonds (distance) C4'-P energy: -33.814 bonds (distance) P-C4' energy: -32.602 flat angles C4'-P-C4' energy: -43.328 flat angles P-C4'-P energy: -30.757 tors. eta vs tors. theta energy: -59.239 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: 5 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -660.758329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.758329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.199739 (E_RNA) where: Base-Base interactions energy: -475.977 where: short stacking energy: -196.619 Base-Backbone interact. energy: -0.072 local terms energy: -185.150340 where: bonds (distance) C4'-P energy: -31.197 bonds (distance) P-C4' energy: -25.621 flat angles C4'-P-C4' energy: -41.679 flat angles P-C4'-P energy: -28.679 tors. eta vs tors. theta energy: -57.975 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -628.136640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.136640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.531473 (E_RNA) where: Base-Base interactions energy: -438.921 where: short stacking energy: -173.155 Base-Backbone interact. energy: -0.498 local terms energy: -189.112947 where: bonds (distance) C4'-P energy: -29.572 bonds (distance) P-C4' energy: -37.697 flat angles C4'-P-C4' energy: -41.918 flat angles P-C4'-P energy: -27.284 tors. eta vs tors. theta energy: -52.641 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -635.863506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.863506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.339120 (E_RNA) where: Base-Base interactions energy: -450.089 where: short stacking energy: -180.826 Base-Backbone interact. energy: -0.681 local terms energy: -185.568505 where: bonds (distance) C4'-P energy: -37.093 bonds (distance) P-C4' energy: -30.747 flat angles C4'-P-C4' energy: -38.032 flat angles P-C4'-P energy: -22.259 tors. eta vs tors. theta energy: -57.438 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: 8 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -623.633216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.633216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.353843 (E_RNA) where: Base-Base interactions energy: -440.068 where: short stacking energy: -182.324 Base-Backbone interact. energy: -0.733 local terms energy: -183.552570 where: bonds (distance) C4'-P energy: -36.219 bonds (distance) P-C4' energy: -30.040 flat angles C4'-P-C4' energy: -39.930 flat angles P-C4'-P energy: -21.730 tors. eta vs tors. theta energy: -55.634 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: 9, replica: 9 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -580.955371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.955371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.265907 (E_RNA) where: Base-Base interactions energy: -427.286 where: short stacking energy: -172.880 Base-Backbone interact. energy: -0.167 local terms energy: -153.813090 where: bonds (distance) C4'-P energy: -30.305 bonds (distance) P-C4' energy: -20.736 flat angles C4'-P-C4' energy: -26.516 flat angles P-C4'-P energy: -25.822 tors. eta vs tors. theta energy: -50.434 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -576.907730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.907730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.752066 (E_RNA) where: Base-Base interactions energy: -409.435 where: short stacking energy: -161.953 Base-Backbone interact. energy: -0.366 local terms energy: -167.951037 where: bonds (distance) C4'-P energy: -32.628 bonds (distance) P-C4' energy: -27.266 flat angles C4'-P-C4' energy: -42.078 flat angles P-C4'-P energy: -17.775 tors. eta vs tors. theta energy: -48.203 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: 156 Temperature: 0.900000 Total energy: -701.977155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.977155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.309011 (E_RNA) where: Base-Base interactions energy: -482.044 where: short stacking energy: -205.988 Base-Backbone interact. energy: -0.035 local terms energy: -220.230291 where: bonds (distance) C4'-P energy: -37.902 bonds (distance) P-C4' energy: -39.191 flat angles C4'-P-C4' energy: -46.318 flat angles P-C4'-P energy: -30.267 tors. eta vs tors. theta energy: -66.552 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -712.183273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.183273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.198086 (E_RNA) where: Base-Base interactions energy: -501.675 where: short stacking energy: -207.674 Base-Backbone interact. energy: -0.845 local terms energy: -209.678592 where: bonds (distance) C4'-P energy: -37.043 bonds (distance) P-C4' energy: -35.134 flat angles C4'-P-C4' energy: -44.187 flat angles P-C4'-P energy: -27.111 tors. eta vs tors. theta energy: -66.204 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -694.265896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.265896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.509243 (E_RNA) where: Base-Base interactions energy: -481.998 where: short stacking energy: -204.339 Base-Backbone interact. energy: 0.058 local terms energy: -212.569582 where: bonds (distance) C4'-P energy: -34.508 bonds (distance) P-C4' energy: -34.666 flat angles C4'-P-C4' energy: -44.154 flat angles P-C4'-P energy: -30.951 tors. eta vs tors. theta energy: -68.290 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: 4, replica: 10 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -681.576954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.576954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.283354 (E_RNA) where: Base-Base interactions energy: -485.567 where: short stacking energy: -201.283 Base-Backbone interact. energy: -0.014 local terms energy: -196.702882 where: bonds (distance) C4'-P energy: -28.337 bonds (distance) P-C4' energy: -32.984 flat angles C4'-P-C4' energy: -40.906 flat angles P-C4'-P energy: -29.056 tors. eta vs tors. theta energy: -65.419 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -669.697557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.697557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.125589 (E_RNA) where: Base-Base interactions energy: -463.471 where: short stacking energy: -187.448 Base-Backbone interact. energy: -0.283 local terms energy: -206.371290 where: bonds (distance) C4'-P energy: -33.986 bonds (distance) P-C4' energy: -39.167 flat angles C4'-P-C4' energy: -39.173 flat angles P-C4'-P energy: -33.624 tors. eta vs tors. theta energy: -60.422 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -627.754947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.754947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.960319 (E_RNA) where: Base-Base interactions energy: -446.869 where: short stacking energy: -173.274 Base-Backbone interact. energy: -0.156 local terms energy: -180.935427 where: bonds (distance) C4'-P energy: -33.042 bonds (distance) P-C4' energy: -29.621 flat angles C4'-P-C4' energy: -36.120 flat angles P-C4'-P energy: -24.795 tors. eta vs tors. theta energy: -57.357 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -627.479109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.479109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.106396 (E_RNA) where: Base-Base interactions energy: -449.737 where: short stacking energy: -174.078 Base-Backbone interact. energy: -0.079 local terms energy: -178.290445 where: bonds (distance) C4'-P energy: -31.870 bonds (distance) P-C4' energy: -27.359 flat angles C4'-P-C4' energy: -40.683 flat angles P-C4'-P energy: -24.520 tors. eta vs tors. theta energy: -53.858 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -634.949968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.949968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.509891 (E_RNA) where: Base-Base interactions energy: -444.685 where: short stacking energy: -181.541 Base-Backbone interact. energy: -0.274 local terms energy: -190.551458 where: bonds (distance) C4'-P energy: -32.123 bonds (distance) P-C4' energy: -27.766 flat angles C4'-P-C4' energy: -41.114 flat angles P-C4'-P energy: -29.010 tors. eta vs tors. theta energy: -60.539 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: 9, replica: 4 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -575.635733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.635733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.440426 (E_RNA) where: Base-Base interactions energy: -404.690 where: short stacking energy: -157.481 Base-Backbone interact. energy: -0.423 local terms energy: -172.327016 where: bonds (distance) C4'-P energy: -33.248 bonds (distance) P-C4' energy: -29.601 flat angles C4'-P-C4' energy: -37.574 flat angles P-C4'-P energy: -18.981 tors. eta vs tors. theta energy: -52.923 Dist. restrs. and SS energy: 1.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -563.447891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.447891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.851083 (E_RNA) where: Base-Base interactions energy: -402.937 where: short stacking energy: -164.832 Base-Backbone interact. energy: -0.355 local terms energy: -161.559093 where: bonds (distance) C4'-P energy: -26.423 bonds (distance) P-C4' energy: -27.478 flat angles C4'-P-C4' energy: -37.841 flat angles P-C4'-P energy: -23.619 tors. eta vs tors. theta energy: -46.198 Dist. restrs. and SS energy: 1.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -706.581004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.581004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.842470 (E_RNA) where: Base-Base interactions energy: -491.023 where: short stacking energy: -207.957 Base-Backbone interact. energy: -0.159 local terms energy: -215.659525 where: bonds (distance) C4'-P energy: -40.142 bonds (distance) P-C4' energy: -39.901 flat angles C4'-P-C4' energy: -44.765 flat angles P-C4'-P energy: -26.513 tors. eta vs tors. theta energy: -64.339 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: 2, replica: 2 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -694.746214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.746214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.929203 (E_RNA) where: Base-Base interactions energy: -485.324 where: short stacking energy: -210.134 Base-Backbone interact. energy: -0.442 local terms energy: -209.163213 where: bonds (distance) C4'-P energy: -38.439 bonds (distance) P-C4' energy: -38.929 flat angles C4'-P-C4' energy: -43.162 flat angles P-C4'-P energy: -24.191 tors. eta vs tors. theta energy: -64.442 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: 1 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -691.290755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.290755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.835703 (E_RNA) where: Base-Base interactions energy: -483.820 where: short stacking energy: -197.583 Base-Backbone interact. energy: -0.666 local terms energy: -207.350164 where: bonds (distance) C4'-P energy: -42.478 bonds (distance) P-C4' energy: -38.715 flat angles C4'-P-C4' energy: -39.182 flat angles P-C4'-P energy: -29.660 tors. eta vs tors. theta energy: -57.315 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -673.846235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.846235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.405025 (E_RNA) where: Base-Base interactions energy: -467.057 where: short stacking energy: -204.205 Base-Backbone interact. energy: -0.625 local terms energy: -206.723100 where: bonds (distance) C4'-P energy: -33.557 bonds (distance) P-C4' energy: -41.788 flat angles C4'-P-C4' energy: -40.965 flat angles P-C4'-P energy: -25.920 tors. eta vs tors. theta energy: -64.493 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: 5, replica: 5 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -671.486622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.486622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.969566 (E_RNA) where: Base-Base interactions energy: -471.258 where: short stacking energy: -203.686 Base-Backbone interact. energy: 0.802 local terms energy: -201.513839 where: bonds (distance) C4'-P energy: -36.638 bonds (distance) P-C4' energy: -32.407 flat angles C4'-P-C4' energy: -42.652 flat angles P-C4'-P energy: -23.455 tors. eta vs tors. theta energy: -66.362 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -652.345837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.345837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.930751 (E_RNA) where: Base-Base interactions energy: -460.995 where: short stacking energy: -195.252 Base-Backbone interact. energy: -0.030 local terms energy: -191.906015 where: bonds (distance) C4'-P energy: -29.279 bonds (distance) P-C4' energy: -35.105 flat angles C4'-P-C4' energy: -40.499 flat angles P-C4'-P energy: -27.831 tors. eta vs tors. theta energy: -59.192 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -620.642572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.642572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.199363 (E_RNA) where: Base-Base interactions energy: -436.134 where: short stacking energy: -173.862 Base-Backbone interact. energy: 1.403 local terms energy: -186.468127 where: bonds (distance) C4'-P energy: -33.035 bonds (distance) P-C4' energy: -31.874 flat angles C4'-P-C4' energy: -39.873 flat angles P-C4'-P energy: -27.181 tors. eta vs tors. theta energy: -54.505 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: 8, replica: 6 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -635.236601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.236601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.747904 (E_RNA) where: Base-Base interactions energy: -441.804 where: short stacking energy: -172.454 Base-Backbone interact. energy: -0.262 local terms energy: -193.682253 where: bonds (distance) C4'-P energy: -28.095 bonds (distance) P-C4' energy: -32.777 flat angles C4'-P-C4' energy: -41.042 flat angles P-C4'-P energy: -30.986 tors. eta vs tors. theta energy: -60.783 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: 9, replica: 4 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -569.869928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.869928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.188497 (E_RNA) where: Base-Base interactions energy: -403.468 where: short stacking energy: -157.643 Base-Backbone interact. energy: -0.176 local terms energy: -166.544086 where: bonds (distance) C4'-P energy: -37.576 bonds (distance) P-C4' energy: -27.190 flat angles C4'-P-C4' energy: -31.336 flat angles P-C4'-P energy: -21.294 tors. eta vs tors. theta energy: -49.148 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: 10, replica: 9 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -596.409512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.409512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.659520 (E_RNA) where: Base-Base interactions energy: -426.549 where: short stacking energy: -163.501 Base-Backbone interact. energy: -0.268 local terms energy: -169.842453 where: bonds (distance) C4'-P energy: -18.717 bonds (distance) P-C4' energy: -35.431 flat angles C4'-P-C4' energy: -41.227 flat angles P-C4'-P energy: -23.150 tors. eta vs tors. theta energy: -51.317 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: 1, replica: 7 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -698.363427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.363427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.627632 (E_RNA) where: Base-Base interactions energy: -492.077 where: short stacking energy: -207.878 Base-Backbone interact. energy: -1.692 local terms energy: -204.858399 where: bonds (distance) C4'-P energy: -31.262 bonds (distance) P-C4' energy: -42.633 flat angles C4'-P-C4' energy: -40.935 flat angles P-C4'-P energy: -29.767 tors. eta vs tors. theta energy: -60.261 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: 2 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -692.973400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.973400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.120396 (E_RNA) where: Base-Base interactions energy: -476.456 where: short stacking energy: -204.005 Base-Backbone interact. energy: -0.605 local terms energy: -217.059235 where: bonds (distance) C4'-P energy: -34.788 bonds (distance) P-C4' energy: -44.210 flat angles C4'-P-C4' energy: -42.560 flat angles P-C4'-P energy: -34.213 tors. eta vs tors. theta energy: -61.288 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: 3, replica: 10 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -684.609174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.609174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.091959 (E_RNA) where: Base-Base interactions energy: -484.985 where: short stacking energy: -197.316 Base-Backbone interact. energy: -0.045 local terms energy: -200.062142 where: bonds (distance) C4'-P energy: -39.666 bonds (distance) P-C4' energy: -29.733 flat angles C4'-P-C4' energy: -38.770 flat angles P-C4'-P energy: -28.450 tors. eta vs tors. theta energy: -63.443 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: 1 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -672.945870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.945870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.300453 (E_RNA) where: Base-Base interactions energy: -477.788 where: short stacking energy: -199.271 Base-Backbone interact. energy: -0.434 local terms energy: -195.078327 where: bonds (distance) C4'-P energy: -33.156 bonds (distance) P-C4' energy: -34.430 flat angles C4'-P-C4' energy: -38.871 flat angles P-C4'-P energy: -23.904 tors. eta vs tors. theta energy: -64.717 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: 5, replica: 8 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -659.299804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.299804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.560082 (E_RNA) where: Base-Base interactions energy: -463.822 where: short stacking energy: -187.509 Base-Backbone interact. energy: -0.003 local terms energy: -195.735091 where: bonds (distance) C4'-P energy: -31.590 bonds (distance) P-C4' energy: -36.771 flat angles C4'-P-C4' energy: -40.300 flat angles P-C4'-P energy: -26.018 tors. eta vs tors. theta energy: -61.056 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: 6, replica: 5 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -655.166654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.166654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.934271 (E_RNA) where: Base-Base interactions energy: -464.547 where: short stacking energy: -196.887 Base-Backbone interact. energy: -0.024 local terms energy: -191.364013 where: bonds (distance) C4'-P energy: -33.514 bonds (distance) P-C4' energy: -29.476 flat angles C4'-P-C4' energy: -37.992 flat angles P-C4'-P energy: -26.218 tors. eta vs tors. theta energy: -64.163 Dist. restrs. and SS energy: 0.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -616.794825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.794825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.141408 (E_RNA) where: Base-Base interactions energy: -446.162 where: short stacking energy: -168.708 Base-Backbone interact. energy: 0.927 local terms energy: -171.906717 where: bonds (distance) C4'-P energy: -26.335 bonds (distance) P-C4' energy: -36.749 flat angles C4'-P-C4' energy: -31.282 flat angles P-C4'-P energy: -25.743 tors. eta vs tors. theta energy: -51.798 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: 158 Temperature: 1.250000 Total energy: -610.193400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.193400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.713229 (E_RNA) where: Base-Base interactions energy: -452.147 where: short stacking energy: -180.334 Base-Backbone interact. energy: -0.624 local terms energy: -157.941626 where: bonds (distance) C4'-P energy: -17.549 bonds (distance) P-C4' energy: -27.659 flat angles C4'-P-C4' energy: -33.846 flat angles P-C4'-P energy: -23.900 tors. eta vs tors. theta energy: -54.987 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -608.928778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.928778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.167014 (E_RNA) where: Base-Base interactions energy: -434.289 where: short stacking energy: -165.100 Base-Backbone interact. energy: -0.462 local terms energy: -174.416597 where: bonds (distance) C4'-P energy: -29.372 bonds (distance) P-C4' energy: -22.087 flat angles C4'-P-C4' energy: -43.418 flat angles P-C4'-P energy: -29.660 tors. eta vs tors. theta energy: -49.879 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: 10, replica: 4 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -579.014886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.014886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.452991 (E_RNA) where: Base-Base interactions energy: -409.181 where: short stacking energy: -161.041 Base-Backbone interact. energy: -1.056 local terms energy: -169.215955 where: bonds (distance) C4'-P energy: -34.243 bonds (distance) P-C4' energy: -25.981 flat angles C4'-P-C4' energy: -35.999 flat angles P-C4'-P energy: -26.136 tors. eta vs tors. theta energy: -46.858 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: 1, replica: 7 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -710.670352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.670352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.098750 (E_RNA) where: Base-Base interactions energy: -500.446 where: short stacking energy: -205.898 Base-Backbone interact. energy: -0.092 local terms energy: -210.561263 where: bonds (distance) C4'-P energy: -32.564 bonds (distance) P-C4' energy: -38.724 flat angles C4'-P-C4' energy: -46.444 flat angles P-C4'-P energy: -28.104 tors. eta vs tors. theta energy: -64.726 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: 2, replica: 10 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -686.282677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.282677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.455699 (E_RNA) where: Base-Base interactions energy: -474.097 where: short stacking energy: -195.267 Base-Backbone interact. energy: -0.078 local terms energy: -212.281092 where: bonds (distance) C4'-P energy: -43.897 bonds (distance) P-C4' energy: -38.578 flat angles C4'-P-C4' energy: -38.897 flat angles P-C4'-P energy: -33.942 tors. eta vs tors. theta energy: -56.967 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: 2 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -686.807536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.807536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.872118 (E_RNA) where: Base-Base interactions energy: -479.700 where: short stacking energy: -205.388 Base-Backbone interact. energy: -0.225 local terms energy: -206.947815 where: bonds (distance) C4'-P energy: -32.503 bonds (distance) P-C4' energy: -34.301 flat angles C4'-P-C4' energy: -44.108 flat angles P-C4'-P energy: -32.076 tors. eta vs tors. theta energy: -63.959 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: 4, replica: 1 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -677.271932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.271932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.115911 (E_RNA) where: Base-Base interactions energy: -481.011 where: short stacking energy: -198.986 Base-Backbone interact. energy: -0.027 local terms energy: -197.078072 where: bonds (distance) C4'-P energy: -20.641 bonds (distance) P-C4' energy: -29.880 flat angles C4'-P-C4' energy: -44.761 flat angles P-C4'-P energy: -34.204 tors. eta vs tors. theta energy: -67.592 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: 5, replica: 8 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -670.906274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.906274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.541540 (E_RNA) where: Base-Base interactions energy: -460.123 where: short stacking energy: -203.563 Base-Backbone interact. energy: -0.104 local terms energy: -211.314711 where: bonds (distance) C4'-P energy: -41.947 bonds (distance) P-C4' energy: -36.715 flat angles C4'-P-C4' energy: -36.397 flat angles P-C4'-P energy: -30.841 tors. eta vs tors. theta energy: -65.415 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -644.853681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.853681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.515223 (E_RNA) where: Base-Base interactions energy: -453.391 where: short stacking energy: -179.866 Base-Backbone interact. energy: -0.485 local terms energy: -191.639629 where: bonds (distance) C4'-P energy: -31.311 bonds (distance) P-C4' energy: -35.024 flat angles C4'-P-C4' energy: -43.644 flat angles P-C4'-P energy: -30.145 tors. eta vs tors. theta energy: -51.516 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -635.628431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.628431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.783586 (E_RNA) where: Base-Base interactions energy: -452.532 where: short stacking energy: -187.136 Base-Backbone interact. energy: 0.108 local terms energy: -183.359740 where: bonds (distance) C4'-P energy: -20.455 bonds (distance) P-C4' energy: -33.953 flat angles C4'-P-C4' energy: -36.858 flat angles P-C4'-P energy: -33.494 tors. eta vs tors. theta energy: -58.600 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: 9 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -611.048375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.048375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.703349 (E_RNA) where: Base-Base interactions energy: -429.693 where: short stacking energy: -172.560 Base-Backbone interact. energy: -1.021 local terms energy: -180.989533 where: bonds (distance) C4'-P energy: -32.410 bonds (distance) P-C4' energy: -31.625 flat angles C4'-P-C4' energy: -37.349 flat angles P-C4'-P energy: -31.304 tors. eta vs tors. theta energy: -48.303 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: 9, replica: 3 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -599.753775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.753775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.239751 (E_RNA) where: Base-Base interactions energy: -417.180 where: short stacking energy: -178.818 Base-Backbone interact. energy: -0.198 local terms energy: -182.861595 where: bonds (distance) C4'-P energy: -29.402 bonds (distance) P-C4' energy: -33.063 flat angles C4'-P-C4' energy: -43.236 flat angles P-C4'-P energy: -22.738 tors. eta vs tors. theta energy: -54.423 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -559.050488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.050488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.582086 (E_RNA) where: Base-Base interactions energy: -402.606 where: short stacking energy: -154.635 Base-Backbone interact. energy: -0.451 local terms energy: -157.524560 where: bonds (distance) C4'-P energy: -36.452 bonds (distance) P-C4' energy: -26.588 flat angles C4'-P-C4' energy: -31.893 flat angles P-C4'-P energy: -18.876 tors. eta vs tors. theta energy: -43.715 Dist. restrs. and SS energy: 1.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -712.670457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.670457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.828280 (E_RNA) where: Base-Base interactions energy: -501.544 where: short stacking energy: -200.133 Base-Backbone interact. energy: -0.260 local terms energy: -211.024028 where: bonds (distance) C4'-P energy: -41.488 bonds (distance) P-C4' energy: -35.693 flat angles C4'-P-C4' energy: -43.536 flat angles P-C4'-P energy: -26.729 tors. eta vs tors. theta energy: -63.578 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -691.503435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.503435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.777739 (E_RNA) where: Base-Base interactions energy: -494.486 where: short stacking energy: -204.437 Base-Backbone interact. energy: -0.411 local terms energy: -196.880401 where: bonds (distance) C4'-P energy: -28.807 bonds (distance) P-C4' energy: -36.005 flat angles C4'-P-C4' energy: -39.205 flat angles P-C4'-P energy: -26.336 tors. eta vs tors. theta energy: -66.527 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -682.089557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.089557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.661557 (E_RNA) where: Base-Base interactions energy: -469.592 where: short stacking energy: -201.139 Base-Backbone interact. energy: -0.011 local terms energy: -213.058351 where: bonds (distance) C4'-P energy: -30.437 bonds (distance) P-C4' energy: -38.348 flat angles C4'-P-C4' energy: -47.390 flat angles P-C4'-P energy: -35.956 tors. eta vs tors. theta energy: -60.927 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -675.879193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.879193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.148656 (E_RNA) where: Base-Base interactions energy: -480.900 where: short stacking energy: -203.622 Base-Backbone interact. energy: 0.322 local terms energy: -195.570632 where: bonds (distance) C4'-P energy: -32.473 bonds (distance) P-C4' energy: -31.693 flat angles C4'-P-C4' energy: -42.765 flat angles P-C4'-P energy: -26.923 tors. eta vs tors. theta energy: -61.715 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: 8 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -664.678019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.678019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.231190 (E_RNA) where: Base-Base interactions energy: -472.268 where: short stacking energy: -200.287 Base-Backbone interact. energy: -0.199 local terms energy: -192.763585 where: bonds (distance) C4'-P energy: -40.993 bonds (distance) P-C4' energy: -30.516 flat angles C4'-P-C4' energy: -36.752 flat angles P-C4'-P energy: -22.974 tors. eta vs tors. theta energy: -61.528 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -647.745600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.745600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.087887 (E_RNA) where: Base-Base interactions energy: -457.383 where: short stacking energy: -185.740 Base-Backbone interact. energy: -1.300 local terms energy: -189.405188 where: bonds (distance) C4'-P energy: -35.564 bonds (distance) P-C4' energy: -33.051 flat angles C4'-P-C4' energy: -42.341 flat angles P-C4'-P energy: -22.850 tors. eta vs tors. theta energy: -55.599 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: 7, replica: 9 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -619.658620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.658620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.287837 (E_RNA) where: Base-Base interactions energy: -440.314 where: short stacking energy: -169.432 Base-Backbone interact. energy: -0.645 local terms energy: -179.328845 where: bonds (distance) C4'-P energy: -30.511 bonds (distance) P-C4' energy: -29.804 flat angles C4'-P-C4' energy: -41.631 flat angles P-C4'-P energy: -27.449 tors. eta vs tors. theta energy: -49.933 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: 5 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -622.170988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.170988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.670316 (E_RNA) where: Base-Base interactions energy: -444.181 where: short stacking energy: -182.868 Base-Backbone interact. energy: -0.054 local terms energy: -178.435201 where: bonds (distance) C4'-P energy: -33.916 bonds (distance) P-C4' energy: -22.827 flat angles C4'-P-C4' energy: -34.161 flat angles P-C4'-P energy: -27.306 tors. eta vs tors. theta energy: -60.226 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: 9, replica: 4 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -602.455832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.455832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.833214 (E_RNA) where: Base-Base interactions energy: -434.358 where: short stacking energy: -189.043 Base-Backbone interact. energy: 0.091 local terms energy: -168.566418 where: bonds (distance) C4'-P energy: -26.442 bonds (distance) P-C4' energy: -29.326 flat angles C4'-P-C4' energy: -32.376 flat angles P-C4'-P energy: -32.664 tors. eta vs tors. theta energy: -47.758 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: 3 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -579.240558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.240558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.585584 (E_RNA) where: Base-Base interactions energy: -420.807 where: short stacking energy: -164.422 Base-Backbone interact. energy: 3.051 local terms energy: -161.830077 where: bonds (distance) C4'-P energy: -27.564 bonds (distance) P-C4' energy: -31.549 flat angles C4'-P-C4' energy: -27.777 flat angles P-C4'-P energy: -28.135 tors. eta vs tors. theta energy: -46.805 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: 1, replica: 7 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -703.064468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.064468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.447777 (E_RNA) where: Base-Base interactions energy: -494.579 where: short stacking energy: -196.619 Base-Backbone interact. energy: -0.076 local terms energy: -208.792412 where: bonds (distance) C4'-P energy: -36.242 bonds (distance) P-C4' energy: -32.195 flat angles C4'-P-C4' energy: -45.390 flat angles P-C4'-P energy: -32.654 tors. eta vs tors. theta energy: -62.312 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -692.324411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.324411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.638342 (E_RNA) where: Base-Base interactions energy: -478.696 where: short stacking energy: -197.888 Base-Backbone interact. energy: -0.024 local terms energy: -213.918355 where: bonds (distance) C4'-P energy: -39.516 bonds (distance) P-C4' energy: -43.037 flat angles C4'-P-C4' energy: -44.076 flat angles P-C4'-P energy: -26.685 tors. eta vs tors. theta energy: -60.605 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -683.912562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.912562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.332222 (E_RNA) where: Base-Base interactions energy: -482.186 where: short stacking energy: -205.906 Base-Backbone interact. energy: -0.613 local terms energy: -201.533317 where: bonds (distance) C4'-P energy: -33.820 bonds (distance) P-C4' energy: -35.494 flat angles C4'-P-C4' energy: -41.800 flat angles P-C4'-P energy: -27.018 tors. eta vs tors. theta energy: -63.402 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: 8 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -673.379839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.379839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.018687 (E_RNA) where: Base-Base interactions energy: -479.355 where: short stacking energy: -202.439 Base-Backbone interact. energy: -0.309 local terms energy: -194.355063 where: bonds (distance) C4'-P energy: -25.731 bonds (distance) P-C4' energy: -36.504 flat angles C4'-P-C4' energy: -40.845 flat angles P-C4'-P energy: -26.314 tors. eta vs tors. theta energy: -64.960 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -678.672635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.672635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.918148 (E_RNA) where: Base-Base interactions energy: -476.518 where: short stacking energy: -194.537 Base-Backbone interact. energy: -1.044 local terms energy: -201.355597 where: bonds (distance) C4'-P energy: -24.109 bonds (distance) P-C4' energy: -42.566 flat angles C4'-P-C4' energy: -46.393 flat angles P-C4'-P energy: -26.913 tors. eta vs tors. theta energy: -61.375 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: 6, replica: 6 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -636.354416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.354416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.680452 (E_RNA) where: Base-Base interactions energy: -453.162 where: short stacking energy: -185.361 Base-Backbone interact. energy: -0.305 local terms energy: -183.213801 where: bonds (distance) C4'-P energy: -29.894 bonds (distance) P-C4' energy: -28.952 flat angles C4'-P-C4' energy: -39.014 flat angles P-C4'-P energy: -30.215 tors. eta vs tors. theta energy: -55.139 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: 161 Temperature: 1.200000 Total energy: -621.797097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.797097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.775967 (E_RNA) where: Base-Base interactions energy: -448.874 where: short stacking energy: -189.633 Base-Backbone interact. energy: 1.610 local terms energy: -176.511635 where: bonds (distance) C4'-P energy: -33.491 bonds (distance) P-C4' energy: -29.195 flat angles C4'-P-C4' energy: -30.667 flat angles P-C4'-P energy: -23.104 tors. eta vs tors. theta energy: -60.055 Dist. restrs. and SS energy: 1.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -618.251348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.251348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.987825 (E_RNA) where: Base-Base interactions energy: -453.228 where: short stacking energy: -180.443 Base-Backbone interact. energy: -0.384 local terms energy: -166.375386 where: bonds (distance) C4'-P energy: -32.778 bonds (distance) P-C4' energy: -30.891 flat angles C4'-P-C4' energy: -33.813 flat angles P-C4'-P energy: -17.532 tors. eta vs tors. theta energy: -51.360 Dist. restrs. and SS energy: 1.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -583.336006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.336006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.583267 (E_RNA) where: Base-Base interactions energy: -421.295 where: short stacking energy: -160.707 Base-Backbone interact. energy: -0.762 local terms energy: -162.526576 where: bonds (distance) C4'-P energy: -33.266 bonds (distance) P-C4' energy: -30.166 flat angles C4'-P-C4' energy: -29.004 flat angles P-C4'-P energy: -18.515 tors. eta vs tors. theta energy: -51.575 Dist. restrs. and SS energy: 1.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -570.910508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.910508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.881399 (E_RNA) where: Base-Base interactions energy: -400.778 where: short stacking energy: -152.356 Base-Backbone interact. energy: -0.359 local terms energy: -170.743949 where: bonds (distance) C4'-P energy: -36.394 bonds (distance) P-C4' energy: -30.891 flat angles C4'-P-C4' energy: -28.312 flat angles P-C4'-P energy: -31.196 tors. eta vs tors. theta energy: -43.951 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: 1, replica: 7 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -698.569460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.569460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.883510 (E_RNA) where: Base-Base interactions energy: -486.300 where: short stacking energy: -181.920 Base-Backbone interact. energy: -1.143 local terms energy: -211.439935 where: bonds (distance) C4'-P energy: -36.456 bonds (distance) P-C4' energy: -43.542 flat angles C4'-P-C4' energy: -43.741 flat angles P-C4'-P energy: -25.887 tors. eta vs tors. theta energy: -61.814 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: 10 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -708.816255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.816255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.262221 (E_RNA) where: Base-Base interactions energy: -508.312 where: short stacking energy: -221.505 Base-Backbone interact. energy: -0.019 local terms energy: -200.931425 where: bonds (distance) C4'-P energy: -33.614 bonds (distance) P-C4' energy: -29.220 flat angles C4'-P-C4' energy: -45.629 flat angles P-C4'-P energy: -30.170 tors. eta vs tors. theta energy: -62.298 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: 3, replica: 8 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -684.733364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.733364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.061771 (E_RNA) where: Base-Base interactions energy: -477.674 where: short stacking energy: -190.363 Base-Backbone interact. energy: 0.715 local terms energy: -208.101828 where: bonds (distance) C4'-P energy: -38.071 bonds (distance) P-C4' energy: -38.570 flat angles C4'-P-C4' energy: -45.234 flat angles P-C4'-P energy: -25.225 tors. eta vs tors. theta energy: -61.003 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -670.040286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.040286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.307050 (E_RNA) where: Base-Base interactions energy: -469.161 where: short stacking energy: -202.161 Base-Backbone interact. energy: -0.489 local terms energy: -200.657066 where: bonds (distance) C4'-P energy: -37.268 bonds (distance) P-C4' energy: -30.836 flat angles C4'-P-C4' energy: -42.246 flat angles P-C4'-P energy: -28.265 tors. eta vs tors. theta energy: -62.043 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -671.119477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.119477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.990780 (E_RNA) where: Base-Base interactions energy: -472.394 where: short stacking energy: -197.588 Base-Backbone interact. energy: 0.181 local terms energy: -199.777179 where: bonds (distance) C4'-P energy: -32.252 bonds (distance) P-C4' energy: -40.638 flat angles C4'-P-C4' energy: -41.254 flat angles P-C4'-P energy: -23.614 tors. eta vs tors. theta energy: -62.018 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: 6, replica: 2 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -659.749152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.749152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.039305 (E_RNA) where: Base-Base interactions energy: -462.951 where: short stacking energy: -198.801 Base-Backbone interact. energy: 0.500 local terms energy: -197.588011 where: bonds (distance) C4'-P energy: -35.380 bonds (distance) P-C4' energy: -31.397 flat angles C4'-P-C4' energy: -39.962 flat angles P-C4'-P energy: -28.541 tors. eta vs tors. theta energy: -62.308 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: 7, replica: 9 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -616.750015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.750015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.955117 (E_RNA) where: Base-Base interactions energy: -450.673 where: short stacking energy: -178.301 Base-Backbone interact. energy: -0.012 local terms energy: -167.270414 where: bonds (distance) C4'-P energy: -22.261 bonds (distance) P-C4' energy: -39.199 flat angles C4'-P-C4' energy: -30.487 flat angles P-C4'-P energy: -16.445 tors. eta vs tors. theta energy: -58.878 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: 8, replica: 5 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -596.910880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.910880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.597548 (E_RNA) where: Base-Base interactions energy: -419.374 where: short stacking energy: -172.865 Base-Backbone interact. energy: -0.273 local terms energy: -177.950706 where: bonds (distance) C4'-P energy: -40.536 bonds (distance) P-C4' energy: -28.012 flat angles C4'-P-C4' energy: -33.643 flat angles P-C4'-P energy: -28.217 tors. eta vs tors. theta energy: -47.543 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -590.857387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.857387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.448207 (E_RNA) where: Base-Base interactions energy: -414.346 where: short stacking energy: -160.918 Base-Backbone interact. energy: 0.187 local terms energy: -178.289475 where: bonds (distance) C4'-P energy: -34.186 bonds (distance) P-C4' energy: -29.308 flat angles C4'-P-C4' energy: -37.300 flat angles P-C4'-P energy: -24.005 tors. eta vs tors. theta energy: -53.491 Dist. restrs. and SS energy: 1.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -567.503780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.503780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.325518 (E_RNA) where: Base-Base interactions energy: -423.327 where: short stacking energy: -163.087 Base-Backbone interact. energy: 2.266 local terms energy: -149.264199 where: bonds (distance) C4'-P energy: -13.245 bonds (distance) P-C4' energy: -35.719 flat angles C4'-P-C4' energy: -30.369 flat angles P-C4'-P energy: -22.730 tors. eta vs tors. theta energy: -47.200 Dist. restrs. and SS energy: 2.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -707.945080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.945080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.186528 (E_RNA) where: Base-Base interactions energy: -508.745 where: short stacking energy: -190.013 Base-Backbone interact. energy: -0.429 local terms energy: -199.012524 where: bonds (distance) C4'-P energy: -38.381 bonds (distance) P-C4' energy: -35.361 flat angles C4'-P-C4' energy: -41.457 flat angles P-C4'-P energy: -28.473 tors. eta vs tors. theta energy: -55.340 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: 10 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -703.387651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.387651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.442425 (E_RNA) where: Base-Base interactions energy: -496.980 where: short stacking energy: -206.769 Base-Backbone interact. energy: -0.064 local terms energy: -206.398355 where: bonds (distance) C4'-P energy: -34.939 bonds (distance) P-C4' energy: -39.684 flat angles C4'-P-C4' energy: -40.941 flat angles P-C4'-P energy: -25.682 tors. eta vs tors. theta energy: -65.152 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -685.103558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.103558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.478722 (E_RNA) where: Base-Base interactions energy: -481.988 where: short stacking energy: -209.589 Base-Backbone interact. energy: -0.066 local terms energy: -203.425166 where: bonds (distance) C4'-P energy: -37.587 bonds (distance) P-C4' energy: -39.660 flat angles C4'-P-C4' energy: -40.856 flat angles P-C4'-P energy: -21.819 tors. eta vs tors. theta energy: -63.503 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -682.959039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.959039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.295166 (E_RNA) where: Base-Base interactions energy: -474.271 where: short stacking energy: -190.991 Base-Backbone interact. energy: -2.070 local terms energy: -206.953496 where: bonds (distance) C4'-P energy: -31.924 bonds (distance) P-C4' energy: -40.374 flat angles C4'-P-C4' energy: -39.052 flat angles P-C4'-P energy: -31.423 tors. eta vs tors. theta energy: -64.180 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: 6 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -682.175976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.175976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.328414 (E_RNA) where: Base-Base interactions energy: -471.961 where: short stacking energy: -198.845 Base-Backbone interact. energy: 0.043 local terms energy: -210.411018 where: bonds (distance) C4'-P energy: -39.615 bonds (distance) P-C4' energy: -33.269 flat angles C4'-P-C4' energy: -38.800 flat angles P-C4'-P energy: -34.543 tors. eta vs tors. theta energy: -64.183 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -643.091369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.091369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.763606 (E_RNA) where: Base-Base interactions energy: -455.347 where: short stacking energy: -186.501 Base-Backbone interact. energy: -0.140 local terms energy: -188.276770 where: bonds (distance) C4'-P energy: -33.941 bonds (distance) P-C4' energy: -30.609 flat angles C4'-P-C4' energy: -40.347 flat angles P-C4'-P energy: -27.381 tors. eta vs tors. theta energy: -55.998 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -619.997898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.997898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.284992 (E_RNA) where: Base-Base interactions energy: -446.515 where: short stacking energy: -173.088 Base-Backbone interact. energy: -0.093 local terms energy: -173.676692 where: bonds (distance) C4'-P energy: -19.616 bonds (distance) P-C4' energy: -36.434 flat angles C4'-P-C4' energy: -41.720 flat angles P-C4'-P energy: -21.724 tors. eta vs tors. theta energy: -54.183 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: 5 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -583.818059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.818059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.173127 (E_RNA) where: Base-Base interactions energy: -415.145 where: short stacking energy: -159.458 Base-Backbone interact. energy: -0.646 local terms energy: -168.382812 where: bonds (distance) C4'-P energy: -26.609 bonds (distance) P-C4' energy: -31.144 flat angles C4'-P-C4' energy: -38.499 flat angles P-C4'-P energy: -25.308 tors. eta vs tors. theta energy: -46.822 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: 9, replica: 3 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -588.253082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.253082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.448574 (E_RNA) where: Base-Base interactions energy: -404.582 where: short stacking energy: -157.597 Base-Backbone interact. energy: 0.256 local terms energy: -185.122664 where: bonds (distance) C4'-P energy: -37.787 bonds (distance) P-C4' energy: -36.187 flat angles C4'-P-C4' energy: -34.876 flat angles P-C4'-P energy: -25.779 tors. eta vs tors. theta energy: -50.493 Dist. restrs. and SS energy: 1.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -589.507341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.507341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.118937 (E_RNA) where: Base-Base interactions energy: -407.874 where: short stacking energy: -172.122 Base-Backbone interact. energy: -0.458 local terms energy: -181.786756 where: bonds (distance) C4'-P energy: -38.361 bonds (distance) P-C4' energy: -31.387 flat angles C4'-P-C4' energy: -40.902 flat angles P-C4'-P energy: -23.750 tors. eta vs tors. theta energy: -47.387 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: 1, replica: 10 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -711.428112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.428112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.816180 (E_RNA) where: Base-Base interactions energy: -494.629 where: short stacking energy: -208.612 Base-Backbone interact. energy: -0.125 local terms energy: -217.063067 where: bonds (distance) C4'-P energy: -31.257 bonds (distance) P-C4' energy: -41.863 flat angles C4'-P-C4' energy: -43.227 flat angles P-C4'-P energy: -36.531 tors. eta vs tors. theta energy: -64.185 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: 7 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -688.557323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.557323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.829052 (E_RNA) where: Base-Base interactions energy: -485.730 where: short stacking energy: -188.803 Base-Backbone interact. energy: -1.391 local terms energy: -201.707528 where: bonds (distance) C4'-P energy: -38.412 bonds (distance) P-C4' energy: -41.382 flat angles C4'-P-C4' energy: -34.358 flat angles P-C4'-P energy: -30.903 tors. eta vs tors. theta energy: -56.653 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: 8 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -697.968170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.968170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.134775 (E_RNA) where: Base-Base interactions energy: -492.889 where: short stacking energy: -212.257 Base-Backbone interact. energy: -0.049 local terms energy: -205.196231 where: bonds (distance) C4'-P energy: -31.615 bonds (distance) P-C4' energy: -38.737 flat angles C4'-P-C4' energy: -42.159 flat angles P-C4'-P energy: -27.995 tors. eta vs tors. theta energy: -64.691 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: 4, replica: 1 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -667.587729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.587729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.362124 (E_RNA) where: Base-Base interactions energy: -474.304 where: short stacking energy: -198.241 Base-Backbone interact. energy: -0.469 local terms energy: -193.588895 where: bonds (distance) C4'-P energy: -34.440 bonds (distance) P-C4' energy: -34.147 flat angles C4'-P-C4' energy: -41.912 flat angles P-C4'-P energy: -26.675 tors. eta vs tors. theta energy: -56.414 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: 5, replica: 6 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -665.855682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.855682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.167817 (E_RNA) where: Base-Base interactions energy: -466.008 where: short stacking energy: -191.253 Base-Backbone interact. energy: -0.761 local terms energy: -199.398895 where: bonds (distance) C4'-P energy: -34.421 bonds (distance) P-C4' energy: -32.452 flat angles C4'-P-C4' energy: -42.944 flat angles P-C4'-P energy: -26.902 tors. eta vs tors. theta energy: -62.680 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: 2 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -648.589993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.589993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.735238 (E_RNA) where: Base-Base interactions energy: -450.460 where: short stacking energy: -189.305 Base-Backbone interact. energy: -0.012 local terms energy: -199.263138 where: bonds (distance) C4'-P energy: -38.531 bonds (distance) P-C4' energy: -39.107 flat angles C4'-P-C4' energy: -38.678 flat angles P-C4'-P energy: -25.021 tors. eta vs tors. theta energy: -57.926 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: 7, replica: 9 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -634.474538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.474538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.627272 (E_RNA) where: Base-Base interactions energy: -445.608 where: short stacking energy: -177.686 Base-Backbone interact. energy: -0.053 local terms energy: -188.965943 where: bonds (distance) C4'-P energy: -39.310 bonds (distance) P-C4' energy: -32.581 flat angles C4'-P-C4' energy: -36.351 flat angles P-C4'-P energy: -25.551 tors. eta vs tors. theta energy: -55.173 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: 5 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -584.790693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.790693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.038901 (E_RNA) where: Base-Base interactions energy: -418.343 where: short stacking energy: -166.747 Base-Backbone interact. energy: 2.398 local terms energy: -169.093875 where: bonds (distance) C4'-P energy: -28.394 bonds (distance) P-C4' energy: -32.176 flat angles C4'-P-C4' energy: -40.508 flat angles P-C4'-P energy: -19.058 tors. eta vs tors. theta energy: -48.959 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -596.726699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.726699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.956293 (E_RNA) where: Base-Base interactions energy: -425.393 where: short stacking energy: -173.858 Base-Backbone interact. energy: -0.322 local terms energy: -171.241547 where: bonds (distance) C4'-P energy: -28.555 bonds (distance) P-C4' energy: -35.126 flat angles C4'-P-C4' energy: -35.338 flat angles P-C4'-P energy: -22.387 tors. eta vs tors. theta energy: -49.836 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -570.301244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.301244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.076401 (E_RNA) where: Base-Base interactions energy: -419.736 where: short stacking energy: -163.517 Base-Backbone interact. energy: 1.644 local terms energy: -152.984838 where: bonds (distance) C4'-P energy: -27.244 bonds (distance) P-C4' energy: -23.831 flat angles C4'-P-C4' energy: -33.688 flat angles P-C4'-P energy: -22.528 tors. eta vs tors. theta energy: -45.692 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: 10 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -698.189422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.189422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.740855 (E_RNA) where: Base-Base interactions energy: -496.375 where: short stacking energy: -201.243 Base-Backbone interact. energy: -0.171 local terms energy: -202.195527 where: bonds (distance) C4'-P energy: -39.382 bonds (distance) P-C4' energy: -37.769 flat angles C4'-P-C4' energy: -35.986 flat angles P-C4'-P energy: -27.631 tors. eta vs tors. theta energy: -61.428 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -698.607914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.607914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.770143 (E_RNA) where: Base-Base interactions energy: -490.863 where: short stacking energy: -220.858 Base-Backbone interact. energy: 0.106 local terms energy: -208.013109 where: bonds (distance) C4'-P energy: -39.282 bonds (distance) P-C4' energy: -24.353 flat angles C4'-P-C4' energy: -43.977 flat angles P-C4'-P energy: -32.925 tors. eta vs tors. theta energy: -67.477 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: 165 Temperature: 1.000000 Total energy: -673.106205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.106205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.265324 (E_RNA) where: Base-Base interactions energy: -482.018 where: short stacking energy: -199.096 Base-Backbone interact. energy: -0.259 local terms energy: -190.988879 where: bonds (distance) C4'-P energy: -37.695 bonds (distance) P-C4' energy: -34.180 flat angles C4'-P-C4' energy: -39.851 flat angles P-C4'-P energy: -24.912 tors. eta vs tors. theta energy: -54.351 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: 165 Temperature: 1.050000 Total energy: -677.872098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.872098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.896494 (E_RNA) where: Base-Base interactions energy: -469.752 where: short stacking energy: -206.019 Base-Backbone interact. energy: -0.131 local terms energy: -209.013213 where: bonds (distance) C4'-P energy: -32.996 bonds (distance) P-C4' energy: -40.103 flat angles C4'-P-C4' energy: -41.752 flat angles P-C4'-P energy: -30.372 tors. eta vs tors. theta energy: -63.791 Dist. restrs. and SS energy: 1.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -658.085363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.085363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.350270 (E_RNA) where: Base-Base interactions energy: -465.883 where: short stacking energy: -193.922 Base-Backbone interact. energy: -0.027 local terms energy: -192.440841 where: bonds (distance) C4'-P energy: -30.273 bonds (distance) P-C4' energy: -34.740 flat angles C4'-P-C4' energy: -37.918 flat angles P-C4'-P energy: -32.046 tors. eta vs tors. theta energy: -57.464 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -655.181824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.181824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.715011 (E_RNA) where: Base-Base interactions energy: -466.099 where: short stacking energy: -189.818 Base-Backbone interact. energy: -0.057 local terms energy: -189.559287 where: bonds (distance) C4'-P energy: -32.832 bonds (distance) P-C4' energy: -31.146 flat angles C4'-P-C4' energy: -38.967 flat angles P-C4'-P energy: -27.398 tors. eta vs tors. theta energy: -59.217 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -641.548313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.548313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.171213 (E_RNA) where: Base-Base interactions energy: -467.080 where: short stacking energy: -187.789 Base-Backbone interact. energy: -0.203 local terms energy: -174.888182 where: bonds (distance) C4'-P energy: -25.167 bonds (distance) P-C4' energy: -36.240 flat angles C4'-P-C4' energy: -30.929 flat angles P-C4'-P energy: -27.358 tors. eta vs tors. theta energy: -55.194 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -626.947199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.947199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.604326 (E_RNA) where: Base-Base interactions energy: -434.326 where: short stacking energy: -193.198 Base-Backbone interact. energy: -0.599 local terms energy: -193.678778 where: bonds (distance) C4'-P energy: -31.083 bonds (distance) P-C4' energy: -32.857 flat angles C4'-P-C4' energy: -43.389 flat angles P-C4'-P energy: -22.013 tors. eta vs tors. theta energy: -64.338 Dist. restrs. and SS energy: 1.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -565.020974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.020974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.695724 (E_RNA) where: Base-Base interactions energy: -404.504 where: short stacking energy: -165.875 Base-Backbone interact. energy: -0.078 local terms energy: -161.113868 where: bonds (distance) C4'-P energy: -27.842 bonds (distance) P-C4' energy: -21.709 flat angles C4'-P-C4' energy: -36.647 flat angles P-C4'-P energy: -23.550 tors. eta vs tors. theta energy: -51.365 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -566.574228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.574228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.445949 (E_RNA) where: Base-Base interactions energy: -412.331 where: short stacking energy: -161.920 Base-Backbone interact. energy: -0.312 local terms energy: -154.802732 where: bonds (distance) C4'-P energy: -39.944 bonds (distance) P-C4' energy: -24.498 flat angles C4'-P-C4' energy: -33.225 flat angles P-C4'-P energy: -13.710 tors. eta vs tors. theta energy: -43.426 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: 10 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -714.549624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.549624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.682708 (E_RNA) where: Base-Base interactions energy: -500.146 where: short stacking energy: -198.289 Base-Backbone interact. energy: -0.119 local terms energy: -214.417216 where: bonds (distance) C4'-P energy: -37.017 bonds (distance) P-C4' energy: -42.938 flat angles C4'-P-C4' energy: -45.265 flat angles P-C4'-P energy: -25.744 tors. eta vs tors. theta energy: -63.453 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: 8 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -697.411202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.411202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.755402 (E_RNA) where: Base-Base interactions energy: -486.380 where: short stacking energy: -203.924 Base-Backbone interact. energy: -0.472 local terms energy: -210.903344 where: bonds (distance) C4'-P energy: -38.483 bonds (distance) P-C4' energy: -35.047 flat angles C4'-P-C4' energy: -45.917 flat angles P-C4'-P energy: -27.298 tors. eta vs tors. theta energy: -64.158 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: 7 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -680.778166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.778166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.340108 (E_RNA) where: Base-Base interactions energy: -486.888 where: short stacking energy: -203.300 Base-Backbone interact. energy: -0.086 local terms energy: -194.366441 where: bonds (distance) C4'-P energy: -36.330 bonds (distance) P-C4' energy: -24.059 flat angles C4'-P-C4' energy: -40.198 flat angles P-C4'-P energy: -29.734 tors. eta vs tors. theta energy: -64.045 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -681.360341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.360341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.932137 (E_RNA) where: Base-Base interactions energy: -471.777 where: short stacking energy: -191.934 Base-Backbone interact. energy: -0.495 local terms energy: -209.660310 where: bonds (distance) C4'-P energy: -43.114 bonds (distance) P-C4' energy: -38.661 flat angles C4'-P-C4' energy: -43.238 flat angles P-C4'-P energy: -25.757 tors. eta vs tors. theta energy: -58.891 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: 1 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -654.557280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.557280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.704474 (E_RNA) where: Base-Base interactions energy: -461.082 where: short stacking energy: -194.292 Base-Backbone interact. energy: 0.677 local terms energy: -194.299338 where: bonds (distance) C4'-P energy: -36.725 bonds (distance) P-C4' energy: -33.392 flat angles C4'-P-C4' energy: -38.167 flat angles P-C4'-P energy: -26.533 tors. eta vs tors. theta energy: -59.482 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: 6, replica: 9 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -652.422589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.422589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.623180 (E_RNA) where: Base-Base interactions energy: -470.533 where: short stacking energy: -188.285 Base-Backbone interact. energy: -0.123 local terms energy: -181.967420 where: bonds (distance) C4'-P energy: -33.296 bonds (distance) P-C4' energy: -28.937 flat angles C4'-P-C4' energy: -34.258 flat angles P-C4'-P energy: -28.593 tors. eta vs tors. theta energy: -56.882 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -629.777593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.777593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.964275 (E_RNA) where: Base-Base interactions energy: -454.159 where: short stacking energy: -180.784 Base-Backbone interact. energy: -0.046 local terms energy: -175.758723 where: bonds (distance) C4'-P energy: -29.409 bonds (distance) P-C4' energy: -14.971 flat angles C4'-P-C4' energy: -40.603 flat angles P-C4'-P energy: -34.551 tors. eta vs tors. theta energy: -56.225 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: 8, replica: 2 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -608.895440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.895440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.032949 (E_RNA) where: Base-Base interactions energy: -433.273 where: short stacking energy: -188.324 Base-Backbone interact. energy: -0.016 local terms energy: -176.743509 where: bonds (distance) C4'-P energy: -25.682 bonds (distance) P-C4' energy: -30.335 flat angles C4'-P-C4' energy: -35.988 flat angles P-C4'-P energy: -29.190 tors. eta vs tors. theta energy: -55.548 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: 9, replica: 5 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -565.629972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.629972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.167613 (E_RNA) where: Base-Base interactions energy: -399.325 where: short stacking energy: -150.556 Base-Backbone interact. energy: 1.560 local terms energy: -168.402490 where: bonds (distance) C4'-P energy: -31.231 bonds (distance) P-C4' energy: -33.955 flat angles C4'-P-C4' energy: -34.674 flat angles P-C4'-P energy: -20.913 tors. eta vs tors. theta energy: -47.630 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: 10, replica: 4 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -589.333470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.333470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.833532 (E_RNA) where: Base-Base interactions energy: -423.162 where: short stacking energy: -158.611 Base-Backbone interact. energy: -0.157 local terms energy: -166.514308 where: bonds (distance) C4'-P energy: -29.153 bonds (distance) P-C4' energy: -30.008 flat angles C4'-P-C4' energy: -35.549 flat angles P-C4'-P energy: -23.845 tors. eta vs tors. theta energy: -47.958 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: 10 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -698.769820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.769820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.031084 (E_RNA) where: Base-Base interactions energy: -491.166 where: short stacking energy: -203.631 Base-Backbone interact. energy: -0.057 local terms energy: -207.807959 where: bonds (distance) C4'-P energy: -30.923 bonds (distance) P-C4' energy: -36.296 flat angles C4'-P-C4' energy: -44.300 flat angles P-C4'-P energy: -30.615 tors. eta vs tors. theta energy: -65.674 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: 2, replica: 8 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -694.039653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.039653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.696775 (E_RNA) where: Base-Base interactions energy: -483.539 where: short stacking energy: -197.522 Base-Backbone interact. energy: -0.046 local terms energy: -211.111734 where: bonds (distance) C4'-P energy: -36.153 bonds (distance) P-C4' energy: -37.148 flat angles C4'-P-C4' energy: -46.168 flat angles P-C4'-P energy: -32.181 tors. eta vs tors. theta energy: -59.461 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -693.978578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.978578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.007411 (E_RNA) where: Base-Base interactions energy: -481.919 where: short stacking energy: -188.642 Base-Backbone interact. energy: -0.950 local terms energy: -212.138488 where: bonds (distance) C4'-P energy: -41.858 bonds (distance) P-C4' energy: -37.128 flat angles C4'-P-C4' energy: -44.468 flat angles P-C4'-P energy: -28.861 tors. eta vs tors. theta energy: -59.823 Dist. restrs. and SS energy: 1.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -677.684078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.684078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.882409 (E_RNA) where: Base-Base interactions energy: -475.559 where: short stacking energy: -195.430 Base-Backbone interact. energy: -1.244 local terms energy: -202.079555 where: bonds (distance) C4'-P energy: -33.036 bonds (distance) P-C4' energy: -35.775 flat angles C4'-P-C4' energy: -45.305 flat angles P-C4'-P energy: -29.941 tors. eta vs tors. theta energy: -58.022 Dist. restrs. and SS energy: 1.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -651.569313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.569313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.066081 (E_RNA) where: Base-Base interactions energy: -460.169 where: short stacking energy: -189.563 Base-Backbone interact. energy: -0.434 local terms energy: -191.462944 where: bonds (distance) C4'-P energy: -27.097 bonds (distance) P-C4' energy: -38.828 flat angles C4'-P-C4' energy: -40.237 flat angles P-C4'-P energy: -24.706 tors. eta vs tors. theta energy: -60.595 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: 6, replica: 9 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -632.996601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.996601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.314107 (E_RNA) where: Base-Base interactions energy: -448.223 where: short stacking energy: -180.260 Base-Backbone interact. energy: -0.020 local terms energy: -185.071146 where: bonds (distance) C4'-P energy: -33.741 bonds (distance) P-C4' energy: -38.573 flat angles C4'-P-C4' energy: -39.904 flat angles P-C4'-P energy: -20.065 tors. eta vs tors. theta energy: -52.788 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: 167 Temperature: 1.200000 Total energy: -638.463752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.463752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.803898 (E_RNA) where: Base-Base interactions energy: -449.708 where: short stacking energy: -188.349 Base-Backbone interact. energy: -0.043 local terms energy: -190.052892 where: bonds (distance) C4'-P energy: -31.637 bonds (distance) P-C4' energy: -31.159 flat angles C4'-P-C4' energy: -39.452 flat angles P-C4'-P energy: -26.239 tors. eta vs tors. theta energy: -61.566 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: 8, replica: 2 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -600.506435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.506435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.213334 (E_RNA) where: Base-Base interactions energy: -408.305 where: short stacking energy: -166.605 Base-Backbone interact. energy: -0.805 local terms energy: -192.103902 where: bonds (distance) C4'-P energy: -38.112 bonds (distance) P-C4' energy: -27.201 flat angles C4'-P-C4' energy: -39.331 flat angles P-C4'-P energy: -31.378 tors. eta vs tors. theta energy: -56.080 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: 9, replica: 5 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -596.854211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.854211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.245575 (E_RNA) where: Base-Base interactions energy: -442.515 where: short stacking energy: -178.409 Base-Backbone interact. energy: -0.351 local terms energy: -154.379915 where: bonds (distance) C4'-P energy: -22.506 bonds (distance) P-C4' energy: -26.506 flat angles C4'-P-C4' energy: -37.077 flat angles P-C4'-P energy: -21.427 tors. eta vs tors. theta energy: -46.863 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: 167 Temperature: 1.350000 Total energy: -575.469021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.469021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.910462 (E_RNA) where: Base-Base interactions energy: -408.992 where: short stacking energy: -160.098 Base-Backbone interact. energy: -0.048 local terms energy: -166.870375 where: bonds (distance) C4'-P energy: -24.855 bonds (distance) P-C4' energy: -31.518 flat angles C4'-P-C4' energy: -38.993 flat angles P-C4'-P energy: -20.693 tors. eta vs tors. theta energy: -50.811 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: 1, replica: 10 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -705.539465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.539465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.899072 (E_RNA) where: Base-Base interactions energy: -478.434 where: short stacking energy: -208.562 Base-Backbone interact. energy: -2.906 local terms energy: -224.559447 where: bonds (distance) C4'-P energy: -37.536 bonds (distance) P-C4' energy: -41.698 flat angles C4'-P-C4' energy: -44.190 flat angles P-C4'-P energy: -33.056 tors. eta vs tors. theta energy: -68.079 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -700.840171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.840171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.338194 (E_RNA) where: Base-Base interactions energy: -479.602 where: short stacking energy: -202.534 Base-Backbone interact. energy: -0.214 local terms energy: -221.522378 where: bonds (distance) C4'-P energy: -37.546 bonds (distance) P-C4' energy: -41.740 flat angles C4'-P-C4' energy: -43.284 flat angles P-C4'-P energy: -35.487 tors. eta vs tors. theta energy: -63.466 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: 168 Temperature: 1.000000 Total energy: -686.760992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.760992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.651212 (E_RNA) where: Base-Base interactions energy: -488.737 where: short stacking energy: -207.125 Base-Backbone interact. energy: -0.424 local terms energy: -198.490126 where: bonds (distance) C4'-P energy: -34.021 bonds (distance) P-C4' energy: -31.765 flat angles C4'-P-C4' energy: -37.758 flat angles P-C4'-P energy: -33.041 tors. eta vs tors. theta energy: -61.904 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: 1 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -660.033629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.033629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.929032 (E_RNA) where: Base-Base interactions energy: -461.233 where: short stacking energy: -191.385 Base-Backbone interact. energy: 0.841 local terms energy: -200.537070 where: bonds (distance) C4'-P energy: -34.850 bonds (distance) P-C4' energy: -40.546 flat angles C4'-P-C4' energy: -35.179 flat angles P-C4'-P energy: -31.336 tors. eta vs tors. theta energy: -58.626 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: 5, replica: 6 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -638.196194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.196194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.694532 (E_RNA) where: Base-Base interactions energy: -455.797 where: short stacking energy: -180.375 Base-Backbone interact. energy: -0.215 local terms energy: -182.682083 where: bonds (distance) C4'-P energy: -31.646 bonds (distance) P-C4' energy: -27.993 flat angles C4'-P-C4' energy: -36.829 flat angles P-C4'-P energy: -32.318 tors. eta vs tors. theta energy: -53.895 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: 168 Temperature: 1.150000 Total energy: -651.779521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.779521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.012352 (E_RNA) where: Base-Base interactions energy: -459.745 where: short stacking energy: -187.273 Base-Backbone interact. energy: 0.275 local terms energy: -192.542262 where: bonds (distance) C4'-P energy: -36.718 bonds (distance) P-C4' energy: -27.466 flat angles C4'-P-C4' energy: -40.754 flat angles P-C4'-P energy: -27.530 tors. eta vs tors. theta energy: -60.074 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -622.059189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.059189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.580116 (E_RNA) where: Base-Base interactions energy: -442.451 where: short stacking energy: -175.526 Base-Backbone interact. energy: -0.170 local terms energy: -179.959688 where: bonds (distance) C4'-P energy: -27.020 bonds (distance) P-C4' energy: -38.649 flat angles C4'-P-C4' energy: -35.241 flat angles P-C4'-P energy: -29.136 tors. eta vs tors. theta energy: -49.914 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -594.842327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.842327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.225405 (E_RNA) where: Base-Base interactions energy: -427.785 where: short stacking energy: -175.689 Base-Backbone interact. energy: -0.268 local terms energy: -167.173067 where: bonds (distance) C4'-P energy: -31.387 bonds (distance) P-C4' energy: -29.478 flat angles C4'-P-C4' energy: -37.661 flat angles P-C4'-P energy: -21.320 tors. eta vs tors. theta energy: -47.328 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -616.503647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.503647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.944726 (E_RNA) where: Base-Base interactions energy: -429.562 where: short stacking energy: -171.340 Base-Backbone interact. energy: -0.808 local terms energy: -187.574522 where: bonds (distance) C4'-P energy: -29.852 bonds (distance) P-C4' energy: -40.994 flat angles C4'-P-C4' energy: -34.678 flat angles P-C4'-P energy: -25.073 tors. eta vs tors. theta energy: -56.979 Dist. restrs. and SS energy: 1.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -577.837302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.837302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.209165 (E_RNA) where: Base-Base interactions energy: -415.755 where: short stacking energy: -168.964 Base-Backbone interact. energy: -1.404 local terms energy: -161.050322 where: bonds (distance) C4'-P energy: -21.155 bonds (distance) P-C4' energy: -33.943 flat angles C4'-P-C4' energy: -32.376 flat angles P-C4'-P energy: -23.137 tors. eta vs tors. theta energy: -50.440 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: 1, replica: 10 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -720.081309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.081309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.281901 (E_RNA) where: Base-Base interactions energy: -494.341 where: short stacking energy: -209.599 Base-Backbone interact. energy: -0.002 local terms energy: -225.938609 where: bonds (distance) C4'-P energy: -41.483 bonds (distance) P-C4' energy: -38.572 flat angles C4'-P-C4' energy: -43.395 flat angles P-C4'-P energy: -36.966 tors. eta vs tors. theta energy: -65.522 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: 2, replica: 7 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -688.023763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.023763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.536606 (E_RNA) where: Base-Base interactions energy: -483.202 where: short stacking energy: -197.902 Base-Backbone interact. energy: -0.189 local terms energy: -205.145820 where: bonds (distance) C4'-P energy: -36.628 bonds (distance) P-C4' energy: -36.911 flat angles C4'-P-C4' energy: -42.298 flat angles P-C4'-P energy: -25.079 tors. eta vs tors. theta energy: -64.230 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -670.226355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.226355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.509016 (E_RNA) where: Base-Base interactions energy: -468.756 where: short stacking energy: -199.526 Base-Backbone interact. energy: -0.002 local terms energy: -201.750337 where: bonds (distance) C4'-P energy: -36.746 bonds (distance) P-C4' energy: -34.023 flat angles C4'-P-C4' energy: -39.435 flat angles P-C4'-P energy: -31.360 tors. eta vs tors. theta energy: -60.186 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: 1 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -645.066000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.066000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.120100 (E_RNA) where: Base-Base interactions energy: -473.070 where: short stacking energy: -184.999 Base-Backbone interact. energy: 0.709 local terms energy: -174.759504 where: bonds (distance) C4'-P energy: -26.273 bonds (distance) P-C4' energy: -34.674 flat angles C4'-P-C4' energy: -36.488 flat angles P-C4'-P energy: -21.145 tors. eta vs tors. theta energy: -56.181 Dist. restrs. and SS energy: 2.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -656.185921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.185921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.331947 (E_RNA) where: Base-Base interactions energy: -456.605 where: short stacking energy: -194.258 Base-Backbone interact. energy: -0.089 local terms energy: -200.637889 where: bonds (distance) C4'-P energy: -26.946 bonds (distance) P-C4' energy: -39.248 flat angles C4'-P-C4' energy: -44.112 flat angles P-C4'-P energy: -32.467 tors. eta vs tors. theta energy: -57.866 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: 6, replica: 3 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -634.098893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.098893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.542950 (E_RNA) where: Base-Base interactions energy: -446.945 where: short stacking energy: -187.958 Base-Backbone interact. energy: 0.136 local terms energy: -187.734043 where: bonds (distance) C4'-P energy: -34.992 bonds (distance) P-C4' energy: -35.866 flat angles C4'-P-C4' energy: -43.497 flat angles P-C4'-P energy: -19.365 tors. eta vs tors. theta energy: -54.014 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: 7, replica: 9 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -622.254052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.254052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.650270 (E_RNA) where: Base-Base interactions energy: -441.443 where: short stacking energy: -173.344 Base-Backbone interact. energy: -0.567 local terms energy: -180.639794 where: bonds (distance) C4'-P energy: -34.213 bonds (distance) P-C4' energy: -26.316 flat angles C4'-P-C4' energy: -44.305 flat angles P-C4'-P energy: -21.552 tors. eta vs tors. theta energy: -54.254 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: 169 Temperature: 1.250000 Total energy: -582.213136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.213136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.767273 (E_RNA) where: Base-Base interactions energy: -417.463 where: short stacking energy: -158.256 Base-Backbone interact. energy: -0.140 local terms energy: -165.163711 where: bonds (distance) C4'-P energy: -26.717 bonds (distance) P-C4' energy: -34.439 flat angles C4'-P-C4' energy: -40.080 flat angles P-C4'-P energy: -19.010 tors. eta vs tors. theta energy: -44.918 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: 9, replica: 5 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -601.475360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.475360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.014880 (E_RNA) where: Base-Base interactions energy: -427.240 where: short stacking energy: -184.117 Base-Backbone interact. energy: -0.029 local terms energy: -174.746702 where: bonds (distance) C4'-P energy: -32.104 bonds (distance) P-C4' energy: -24.819 flat angles C4'-P-C4' energy: -36.269 flat angles P-C4'-P energy: -25.787 tors. eta vs tors. theta energy: -55.767 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: 10, replica: 4 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -574.832808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.832808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.232428 (E_RNA) where: Base-Base interactions energy: -414.737 where: short stacking energy: -173.236 Base-Backbone interact. energy: -0.391 local terms energy: -160.104287 where: bonds (distance) C4'-P energy: -20.921 bonds (distance) P-C4' energy: -36.244 flat angles C4'-P-C4' energy: -30.281 flat angles P-C4'-P energy: -23.338 tors. eta vs tors. theta energy: -49.320 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -702.853321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.853321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.335729 (E_RNA) where: Base-Base interactions energy: -495.180 where: short stacking energy: -203.047 Base-Backbone interact. energy: -0.070 local terms energy: -208.085969 where: bonds (distance) C4'-P energy: -39.711 bonds (distance) P-C4' energy: -42.367 flat angles C4'-P-C4' energy: -39.598 flat angles P-C4'-P energy: -25.227 tors. eta vs tors. theta energy: -61.182 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -690.034020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.034020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.201576 (E_RNA) where: Base-Base interactions energy: -493.823 where: short stacking energy: -213.018 Base-Backbone interact. energy: -0.505 local terms energy: -195.873854 where: bonds (distance) C4'-P energy: -35.313 bonds (distance) P-C4' energy: -31.949 flat angles C4'-P-C4' energy: -38.548 flat angles P-C4'-P energy: -26.006 tors. eta vs tors. theta energy: -64.059 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: 8 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -678.104624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.104624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.556837 (E_RNA) where: Base-Base interactions energy: -471.608 where: short stacking energy: -185.830 Base-Backbone interact. energy: 2.495 local terms energy: -209.444177 where: bonds (distance) C4'-P energy: -36.632 bonds (distance) P-C4' energy: -34.052 flat angles C4'-P-C4' energy: -46.000 flat angles P-C4'-P energy: -32.337 tors. eta vs tors. theta energy: -60.422 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: 1 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -662.737399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.737399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.321299 (E_RNA) where: Base-Base interactions energy: -465.639 where: short stacking energy: -194.055 Base-Backbone interact. energy: 0.113 local terms energy: -197.795325 where: bonds (distance) C4'-P energy: -32.351 bonds (distance) P-C4' energy: -35.175 flat angles C4'-P-C4' energy: -44.459 flat angles P-C4'-P energy: -27.184 tors. eta vs tors. theta energy: -58.627 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -646.934197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.934197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.791212 (E_RNA) where: Base-Base interactions energy: -454.051 where: short stacking energy: -183.791 Base-Backbone interact. energy: -0.017 local terms energy: -193.723734 where: bonds (distance) C4'-P energy: -29.598 bonds (distance) P-C4' energy: -41.164 flat angles C4'-P-C4' energy: -37.302 flat angles P-C4'-P energy: -24.867 tors. eta vs tors. theta energy: -60.793 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: 6, replica: 6 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -643.082912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.082912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.432917 (E_RNA) where: Base-Base interactions energy: -462.660 where: short stacking energy: -197.449 Base-Backbone interact. energy: -0.188 local terms energy: -180.583990 where: bonds (distance) C4'-P energy: -32.445 bonds (distance) P-C4' energy: -28.689 flat angles C4'-P-C4' energy: -34.286 flat angles P-C4'-P energy: -29.482 tors. eta vs tors. theta energy: -55.681 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -629.591273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.591273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.755249 (E_RNA) where: Base-Base interactions energy: -438.910 where: short stacking energy: -181.445 Base-Backbone interact. energy: -0.116 local terms energy: -190.729191 where: bonds (distance) C4'-P energy: -30.818 bonds (distance) P-C4' energy: -35.808 flat angles C4'-P-C4' energy: -36.484 flat angles P-C4'-P energy: -35.505 tors. eta vs tors. theta energy: -52.114 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: 8, replica: 2 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -583.424446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.424446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.695348 (E_RNA) where: Base-Base interactions energy: -422.377 where: short stacking energy: -158.173 Base-Backbone interact. energy: -0.469 local terms energy: -160.849429 where: bonds (distance) C4'-P energy: -34.632 bonds (distance) P-C4' energy: -22.266 flat angles C4'-P-C4' energy: -36.124 flat angles P-C4'-P energy: -20.946 tors. eta vs tors. theta energy: -46.881 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: 9, replica: 4 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -611.499628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.499628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.083345 (E_RNA) where: Base-Base interactions energy: -437.197 where: short stacking energy: -190.877 Base-Backbone interact. energy: -0.299 local terms energy: -174.587311 where: bonds (distance) C4'-P energy: -35.001 bonds (distance) P-C4' energy: -33.311 flat angles C4'-P-C4' energy: -35.003 flat angles P-C4'-P energy: -18.928 tors. eta vs tors. theta energy: -52.344 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: 5 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -568.159443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.159443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.707148 (E_RNA) where: Base-Base interactions energy: -413.151 where: short stacking energy: -164.707 Base-Backbone interact. energy: 2.453 local terms energy: -158.009596 where: bonds (distance) C4'-P energy: -27.148 bonds (distance) P-C4' energy: -27.579 flat angles C4'-P-C4' energy: -27.735 flat angles P-C4'-P energy: -25.833 tors. eta vs tors. theta energy: -49.715 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: 1, replica: 7 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -719.953469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.953469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.314737 (E_RNA) where: Base-Base interactions energy: -499.710 where: short stacking energy: -210.849 Base-Backbone interact. energy: -0.189 local terms energy: -220.415630 where: bonds (distance) C4'-P energy: -40.504 bonds (distance) P-C4' energy: -37.240 flat angles C4'-P-C4' energy: -45.380 flat angles P-C4'-P energy: -34.854 tors. eta vs tors. theta energy: -62.437 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -699.020399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.020399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.093059 (E_RNA) where: Base-Base interactions energy: -483.189 where: short stacking energy: -205.230 Base-Backbone interact. energy: -0.652 local terms energy: -217.252413 where: bonds (distance) C4'-P energy: -38.803 bonds (distance) P-C4' energy: -37.965 flat angles C4'-P-C4' energy: -41.853 flat angles P-C4'-P energy: -31.714 tors. eta vs tors. theta energy: -66.917 Dist. restrs. and SS energy: 2.073 (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: 8 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -670.295074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.295074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.019753 (E_RNA) where: Base-Base interactions energy: -464.195 where: short stacking energy: -189.251 Base-Backbone interact. energy: -0.735 local terms energy: -206.090685 where: bonds (distance) C4'-P energy: -32.434 bonds (distance) P-C4' energy: -44.351 flat angles C4'-P-C4' energy: -45.336 flat angles P-C4'-P energy: -28.565 tors. eta vs tors. theta energy: -55.404 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: 3 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -680.978034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.978034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.692700 (E_RNA) where: Base-Base interactions energy: -473.955 where: short stacking energy: -200.109 Base-Backbone interact. energy: 0.251 local terms energy: -207.988522 where: bonds (distance) C4'-P energy: -38.917 bonds (distance) P-C4' energy: -38.823 flat angles C4'-P-C4' energy: -40.282 flat angles P-C4'-P energy: -25.300 tors. eta vs tors. theta energy: -64.666 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -641.565804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.565804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.193618 (E_RNA) where: Base-Base interactions energy: -457.584 where: short stacking energy: -172.544 Base-Backbone interact. energy: -1.775 local terms energy: -182.834799 where: bonds (distance) C4'-P energy: -28.984 bonds (distance) P-C4' energy: -37.975 flat angles C4'-P-C4' energy: -38.575 flat angles P-C4'-P energy: -27.371 tors. eta vs tors. theta energy: -49.930 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: 9 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -636.302978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.302978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.814877 (E_RNA) where: Base-Base interactions energy: -450.172 where: short stacking energy: -193.579 Base-Backbone interact. energy: -0.848 local terms energy: -185.795471 where: bonds (distance) C4'-P energy: -33.387 bonds (distance) P-C4' energy: -28.865 flat angles C4'-P-C4' energy: -44.178 flat angles P-C4'-P energy: -26.673 tors. eta vs tors. theta energy: -52.693 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: 171 Temperature: 1.200000 Total energy: -639.372688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.372688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.846146 (E_RNA) where: Base-Base interactions energy: -451.191 where: short stacking energy: -195.843 Base-Backbone interact. energy: -0.138 local terms energy: -189.517796 where: bonds (distance) C4'-P energy: -33.041 bonds (distance) P-C4' energy: -30.737 flat angles C4'-P-C4' energy: -42.719 flat angles P-C4'-P energy: -20.708 tors. eta vs tors. theta energy: -62.314 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: 8, replica: 2 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -594.324848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.324848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.855445 (E_RNA) where: Base-Base interactions energy: -417.099 where: short stacking energy: -163.655 Base-Backbone interact. energy: -0.352 local terms energy: -177.404720 where: bonds (distance) C4'-P energy: -32.169 bonds (distance) P-C4' energy: -31.617 flat angles C4'-P-C4' energy: -37.336 flat angles P-C4'-P energy: -26.356 tors. eta vs tors. theta energy: -49.927 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: 171 Temperature: 1.300000 Total energy: -604.564195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.564195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.949322 (E_RNA) where: Base-Base interactions energy: -438.757 where: short stacking energy: -178.101 Base-Backbone interact. energy: -0.154 local terms energy: -166.038521 where: bonds (distance) C4'-P energy: -31.232 bonds (distance) P-C4' energy: -36.879 flat angles C4'-P-C4' energy: -33.381 flat angles P-C4'-P energy: -11.396 tors. eta vs tors. theta energy: -53.151 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: 171 Temperature: 1.350000 Total energy: -585.698840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.698840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.188727 (E_RNA) where: Base-Base interactions energy: -423.067 where: short stacking energy: -155.809 Base-Backbone interact. energy: -0.027 local terms energy: -163.094582 where: bonds (distance) C4'-P energy: -29.927 bonds (distance) P-C4' energy: -20.286 flat angles C4'-P-C4' energy: -39.400 flat angles P-C4'-P energy: -17.417 tors. eta vs tors. theta energy: -56.064 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: 7 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -706.920612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.920612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.454587 (E_RNA) where: Base-Base interactions energy: -509.901 where: short stacking energy: -210.298 Base-Backbone interact. energy: -0.173 local terms energy: -197.380284 where: bonds (distance) C4'-P energy: -31.944 bonds (distance) P-C4' energy: -38.247 flat angles C4'-P-C4' energy: -39.268 flat angles P-C4'-P energy: -25.469 tors. eta vs tors. theta energy: -62.452 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -690.080739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.080739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.366694 (E_RNA) where: Base-Base interactions energy: -491.670 where: short stacking energy: -207.714 Base-Backbone interact. energy: -2.652 local terms energy: -196.045076 where: bonds (distance) C4'-P energy: -31.578 bonds (distance) P-C4' energy: -30.323 flat angles C4'-P-C4' energy: -38.953 flat angles P-C4'-P energy: -32.555 tors. eta vs tors. theta energy: -62.636 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -695.812943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.812943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.110062 (E_RNA) where: Base-Base interactions energy: -484.525 where: short stacking energy: -205.778 Base-Backbone interact. energy: 3.192 local terms energy: -214.777800 where: bonds (distance) C4'-P energy: -37.701 bonds (distance) P-C4' energy: -40.457 flat angles C4'-P-C4' energy: -46.054 flat angles P-C4'-P energy: -28.148 tors. eta vs tors. theta energy: -62.418 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: 8 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -666.426059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.426059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.560656 (E_RNA) where: Base-Base interactions energy: -465.677 where: short stacking energy: -189.582 Base-Backbone interact. energy: -0.114 local terms energy: -200.770201 where: bonds (distance) C4'-P energy: -33.021 bonds (distance) P-C4' energy: -37.312 flat angles C4'-P-C4' energy: -45.011 flat angles P-C4'-P energy: -30.457 tors. eta vs tors. theta energy: -54.968 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: 5, replica: 9 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -661.290967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.290967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.550562 (E_RNA) where: Base-Base interactions energy: -472.101 where: short stacking energy: -195.054 Base-Backbone interact. energy: -0.152 local terms energy: -189.297858 where: bonds (distance) C4'-P energy: -31.508 bonds (distance) P-C4' energy: -25.452 flat angles C4'-P-C4' energy: -44.172 flat angles P-C4'-P energy: -28.026 tors. eta vs tors. theta energy: -60.140 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: 6, replica: 1 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -633.094753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.094753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.507331 (E_RNA) where: Base-Base interactions energy: -454.306 where: short stacking energy: -187.988 Base-Backbone interact. energy: -0.369 local terms energy: -178.832192 where: bonds (distance) C4'-P energy: -27.573 bonds (distance) P-C4' energy: -32.152 flat angles C4'-P-C4' energy: -35.374 flat angles P-C4'-P energy: -26.515 tors. eta vs tors. theta energy: -57.218 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: 6 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -643.124462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.124462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.751867 (E_RNA) where: Base-Base interactions energy: -455.884 where: short stacking energy: -202.023 Base-Backbone interact. energy: 0.362 local terms energy: -188.229998 where: bonds (distance) C4'-P energy: -31.274 bonds (distance) P-C4' energy: -34.602 flat angles C4'-P-C4' energy: -40.365 flat angles P-C4'-P energy: -25.378 tors. eta vs tors. theta energy: -56.611 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -606.608306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.608306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.263950 (E_RNA) where: Base-Base interactions energy: -446.665 where: short stacking energy: -185.217 Base-Backbone interact. energy: 3.108 local terms energy: -163.706645 where: bonds (distance) C4'-P energy: -26.131 bonds (distance) P-C4' energy: -29.259 flat angles C4'-P-C4' energy: -36.517 flat angles P-C4'-P energy: -13.397 tors. eta vs tors. theta energy: -58.402 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -603.906309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.906309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.240182 (E_RNA) where: Base-Base interactions energy: -421.522 where: short stacking energy: -180.416 Base-Backbone interact. energy: -0.375 local terms energy: -182.342720 where: bonds (distance) C4'-P energy: -29.572 bonds (distance) P-C4' energy: -31.698 flat angles C4'-P-C4' energy: -41.790 flat angles P-C4'-P energy: -16.398 tors. eta vs tors. theta energy: -62.884 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: 4 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -564.441322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.441322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.135792 (E_RNA) where: Base-Base interactions energy: -403.865 where: short stacking energy: -157.579 Base-Backbone interact. energy: -1.005 local terms energy: -160.265602 where: bonds (distance) C4'-P energy: -24.174 bonds (distance) P-C4' energy: -28.297 flat angles C4'-P-C4' energy: -38.387 flat angles P-C4'-P energy: -26.868 tors. eta vs tors. theta energy: -42.539 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: 7 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -713.883834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.883834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.118455 (E_RNA) where: Base-Base interactions energy: -512.480 where: short stacking energy: -208.091 Base-Backbone interact. energy: 0.077 local terms energy: -201.715950 where: bonds (distance) C4'-P energy: -34.083 bonds (distance) P-C4' energy: -33.077 flat angles C4'-P-C4' energy: -42.190 flat angles P-C4'-P energy: -29.097 tors. eta vs tors. theta energy: -63.269 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: 10 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -700.661379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.661379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.015711 (E_RNA) where: Base-Base interactions energy: -488.181 where: short stacking energy: -198.661 Base-Backbone interact. energy: -0.021 local terms energy: -212.813621 where: bonds (distance) C4'-P energy: -42.291 bonds (distance) P-C4' energy: -36.546 flat angles C4'-P-C4' energy: -42.002 flat angles P-C4'-P energy: -29.806 tors. eta vs tors. theta energy: -62.169 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -679.437249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.437249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.590030 (E_RNA) where: Base-Base interactions energy: -475.955 where: short stacking energy: -205.239 Base-Backbone interact. energy: -0.117 local terms energy: -203.518335 where: bonds (distance) C4'-P energy: -41.621 bonds (distance) P-C4' energy: -32.082 flat angles C4'-P-C4' energy: -40.643 flat angles P-C4'-P energy: -29.474 tors. eta vs tors. theta energy: -59.699 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: 8 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -657.217206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.217206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.448118 (E_RNA) where: Base-Base interactions energy: -461.689 where: short stacking energy: -191.708 Base-Backbone interact. energy: -0.077 local terms energy: -195.681542 where: bonds (distance) C4'-P energy: -24.623 bonds (distance) P-C4' energy: -35.269 flat angles C4'-P-C4' energy: -43.046 flat angles P-C4'-P energy: -33.211 tors. eta vs tors. theta energy: -59.531 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: 5, replica: 9 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -663.862603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.862603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.315247 (E_RNA) where: Base-Base interactions energy: -463.838 where: short stacking energy: -194.865 Base-Backbone interact. energy: -0.308 local terms energy: -200.169242 where: bonds (distance) C4'-P energy: -29.936 bonds (distance) P-C4' energy: -39.943 flat angles C4'-P-C4' energy: -42.268 flat angles P-C4'-P energy: -25.965 tors. eta vs tors. theta energy: -62.057 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: 6, replica: 6 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -641.188132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.188132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.469464 (E_RNA) where: Base-Base interactions energy: -463.811 where: short stacking energy: -189.877 Base-Backbone interact. energy: 0.252 local terms energy: -177.911130 where: bonds (distance) C4'-P energy: -25.568 bonds (distance) P-C4' energy: -26.412 flat angles C4'-P-C4' energy: -38.813 flat angles P-C4'-P energy: -28.679 tors. eta vs tors. theta energy: -58.439 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: 1 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -629.032462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.032462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.929083 (E_RNA) where: Base-Base interactions energy: -438.511 where: short stacking energy: -172.056 Base-Backbone interact. energy: -0.679 local terms energy: -190.739145 where: bonds (distance) C4'-P energy: -37.628 bonds (distance) P-C4' energy: -34.139 flat angles C4'-P-C4' energy: -41.998 flat angles P-C4'-P energy: -18.938 tors. eta vs tors. theta energy: -58.036 Dist. restrs. and SS energy: 0.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -619.556897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.556897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.955213 (E_RNA) where: Base-Base interactions energy: -432.449 where: short stacking energy: -174.555 Base-Backbone interact. energy: -0.501 local terms energy: -187.004949 where: bonds (distance) C4'-P energy: -36.488 bonds (distance) P-C4' energy: -35.708 flat angles C4'-P-C4' energy: -36.721 flat angles P-C4'-P energy: -20.056 tors. eta vs tors. theta energy: -58.032 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: 9, replica: 2 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -601.348351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.348351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.747270 (E_RNA) where: Base-Base interactions energy: -444.672 where: short stacking energy: -169.274 Base-Backbone interact. energy: 1.217 local terms energy: -158.292525 where: bonds (distance) C4'-P energy: -23.223 bonds (distance) P-C4' energy: -32.544 flat angles C4'-P-C4' energy: -33.355 flat angles P-C4'-P energy: -21.927 tors. eta vs tors. theta energy: -47.243 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: 4 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -588.216455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.216455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.589174 (E_RNA) where: Base-Base interactions energy: -435.885 where: short stacking energy: -167.889 Base-Backbone interact. energy: -0.561 local terms energy: -152.143396 where: bonds (distance) C4'-P energy: -18.920 bonds (distance) P-C4' energy: -24.657 flat angles C4'-P-C4' energy: -31.695 flat angles P-C4'-P energy: -27.859 tors. eta vs tors. theta energy: -49.013 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: 174 Temperature: 0.900000 Total energy: -701.511613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.511613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.751356 (E_RNA) where: Base-Base interactions energy: -505.280 where: short stacking energy: -200.683 Base-Backbone interact. energy: -0.311 local terms energy: -196.159976 where: bonds (distance) C4'-P energy: -38.449 bonds (distance) P-C4' energy: -37.327 flat angles C4'-P-C4' energy: -42.011 flat angles P-C4'-P energy: -22.541 tors. eta vs tors. theta energy: -55.833 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: 7 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -704.330733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.330733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.848418 (E_RNA) where: Base-Base interactions energy: -496.408 where: short stacking energy: -205.683 Base-Backbone interact. energy: -0.288 local terms energy: -208.152577 where: bonds (distance) C4'-P energy: -32.750 bonds (distance) P-C4' energy: -34.935 flat angles C4'-P-C4' energy: -41.472 flat angles P-C4'-P energy: -36.540 tors. eta vs tors. theta energy: -62.456 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -685.642582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.642582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.812451 (E_RNA) where: Base-Base interactions energy: -486.370 where: short stacking energy: -211.759 Base-Backbone interact. energy: -0.040 local terms energy: -199.402302 where: bonds (distance) C4'-P energy: -38.217 bonds (distance) P-C4' energy: -30.016 flat angles C4'-P-C4' energy: -37.708 flat angles P-C4'-P energy: -27.630 tors. eta vs tors. theta energy: -65.832 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: 4, replica: 8 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -676.814083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.814083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.109281 (E_RNA) where: Base-Base interactions energy: -472.666 where: short stacking energy: -190.464 Base-Backbone interact. energy: -0.067 local terms energy: -204.375873 where: bonds (distance) C4'-P energy: -33.822 bonds (distance) P-C4' energy: -35.864 flat angles C4'-P-C4' energy: -43.775 flat angles P-C4'-P energy: -32.653 tors. eta vs tors. theta energy: -58.262 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: 5, replica: 6 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -661.982624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.982624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.344952 (E_RNA) where: Base-Base interactions energy: -468.236 where: short stacking energy: -174.992 Base-Backbone interact. energy: -0.467 local terms energy: -193.641507 where: bonds (distance) C4'-P energy: -29.278 bonds (distance) P-C4' energy: -34.468 flat angles C4'-P-C4' energy: -40.675 flat angles P-C4'-P energy: -26.672 tors. eta vs tors. theta energy: -62.548 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -654.859410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.859410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.206987 (E_RNA) where: Base-Base interactions energy: -463.280 where: short stacking energy: -201.230 Base-Backbone interact. energy: -0.406 local terms energy: -191.520638 where: bonds (distance) C4'-P energy: -24.768 bonds (distance) P-C4' energy: -38.049 flat angles C4'-P-C4' energy: -38.110 flat angles P-C4'-P energy: -28.360 tors. eta vs tors. theta energy: -62.234 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: 5 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -639.224967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.224967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.516602 (E_RNA) where: Base-Base interactions energy: -458.419 where: short stacking energy: -192.594 Base-Backbone interact. energy: -2.728 local terms energy: -178.369264 where: bonds (distance) C4'-P energy: -27.050 bonds (distance) P-C4' energy: -28.037 flat angles C4'-P-C4' energy: -40.194 flat angles P-C4'-P energy: -21.555 tors. eta vs tors. theta energy: -61.534 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: 8, replica: 1 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -630.071389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.071389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.795919 (E_RNA) where: Base-Base interactions energy: -455.365 where: short stacking energy: -188.568 Base-Backbone interact. energy: 2.777 local terms energy: -178.208365 where: bonds (distance) C4'-P energy: -24.426 bonds (distance) P-C4' energy: -29.596 flat angles C4'-P-C4' energy: -39.605 flat angles P-C4'-P energy: -28.336 tors. eta vs tors. theta energy: -56.245 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: 174 Temperature: 1.300000 Total energy: -608.103200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.103200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.884914 (E_RNA) where: Base-Base interactions energy: -427.570 where: short stacking energy: -167.063 Base-Backbone interact. energy: -0.348 local terms energy: -181.967028 where: bonds (distance) C4'-P energy: -32.572 bonds (distance) P-C4' energy: -34.417 flat angles C4'-P-C4' energy: -40.475 flat angles P-C4'-P energy: -20.539 tors. eta vs tors. theta energy: -53.964 Dist. restrs. and SS energy: 1.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -597.944038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.944038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.076756 (E_RNA) where: Base-Base interactions energy: -430.923 where: short stacking energy: -177.720 Base-Backbone interact. energy: 0.345 local terms energy: -167.499005 where: bonds (distance) C4'-P energy: -26.565 bonds (distance) P-C4' energy: -29.076 flat angles C4'-P-C4' energy: -30.969 flat angles P-C4'-P energy: -25.769 tors. eta vs tors. theta energy: -55.119 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: 1, replica: 10 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -714.142580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.142580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.940008 (E_RNA) where: Base-Base interactions energy: -505.291 where: short stacking energy: -208.312 Base-Backbone interact. energy: -0.430 local terms energy: -209.219717 where: bonds (distance) C4'-P energy: -35.773 bonds (distance) P-C4' energy: -38.755 flat angles C4'-P-C4' energy: -39.571 flat angles P-C4'-P energy: -29.951 tors. eta vs tors. theta energy: -65.170 Dist. restrs. and SS energy: 0.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -697.218520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.218520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.928553 (E_RNA) where: Base-Base interactions energy: -501.614 where: short stacking energy: -200.549 Base-Backbone interact. energy: -2.658 local terms energy: -193.656780 where: bonds (distance) C4'-P energy: -29.687 bonds (distance) P-C4' energy: -36.354 flat angles C4'-P-C4' energy: -39.892 flat angles P-C4'-P energy: -26.443 tors. eta vs tors. theta energy: -61.280 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -681.699090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.699090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.659885 (E_RNA) where: Base-Base interactions energy: -467.835 where: short stacking energy: -195.186 Base-Backbone interact. energy: -0.639 local terms energy: -214.185768 where: bonds (distance) C4'-P energy: -37.776 bonds (distance) P-C4' energy: -41.190 flat angles C4'-P-C4' energy: -43.588 flat angles P-C4'-P energy: -32.248 tors. eta vs tors. theta energy: -59.384 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: 4, replica: 8 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -665.157488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.157488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.036494 (E_RNA) where: Base-Base interactions energy: -469.064 where: short stacking energy: -193.583 Base-Backbone interact. energy: -0.633 local terms energy: -196.339510 where: bonds (distance) C4'-P energy: -35.034 bonds (distance) P-C4' energy: -29.364 flat angles C4'-P-C4' energy: -43.489 flat angles P-C4'-P energy: -30.274 tors. eta vs tors. theta energy: -58.179 Dist. restrs. and SS energy: 0.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -660.926719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.926719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.613182 (E_RNA) where: Base-Base interactions energy: -458.813 where: short stacking energy: -186.895 Base-Backbone interact. energy: -0.245 local terms energy: -203.555079 where: bonds (distance) C4'-P energy: -35.068 bonds (distance) P-C4' energy: -32.761 flat angles C4'-P-C4' energy: -43.232 flat angles P-C4'-P energy: -32.075 tors. eta vs tors. theta energy: -60.420 Dist. restrs. and SS energy: 1.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -644.889180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.889180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.559058 (E_RNA) where: Base-Base interactions energy: -457.504 where: short stacking energy: -182.038 Base-Backbone interact. energy: -0.100 local terms energy: -187.955459 where: bonds (distance) C4'-P energy: -29.664 bonds (distance) P-C4' energy: -44.297 flat angles C4'-P-C4' energy: -28.780 flat angles P-C4'-P energy: -27.132 tors. eta vs tors. theta energy: -58.082 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: 5 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -621.481408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.481408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.243474 (E_RNA) where: Base-Base interactions energy: -453.818 where: short stacking energy: -183.656 Base-Backbone interact. energy: -0.389 local terms energy: -168.036800 where: bonds (distance) C4'-P energy: -20.407 bonds (distance) P-C4' energy: -24.982 flat angles C4'-P-C4' energy: -36.230 flat angles P-C4'-P energy: -29.454 tors. eta vs tors. theta energy: -56.964 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -607.575000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.575000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.979207 (E_RNA) where: Base-Base interactions energy: -438.695 where: short stacking energy: -174.156 Base-Backbone interact. energy: -0.217 local terms energy: -169.067915 where: bonds (distance) C4'-P energy: -27.805 bonds (distance) P-C4' energy: -27.049 flat angles C4'-P-C4' energy: -37.569 flat angles P-C4'-P energy: -22.764 tors. eta vs tors. theta energy: -53.881 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: 1 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -616.325505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.325505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.045655 (E_RNA) where: Base-Base interactions energy: -434.769 where: short stacking energy: -164.868 Base-Backbone interact. energy: -0.743 local terms energy: -181.533511 where: bonds (distance) C4'-P energy: -40.203 bonds (distance) P-C4' energy: -30.573 flat angles C4'-P-C4' energy: -37.569 flat angles P-C4'-P energy: -22.229 tors. eta vs tors. theta energy: -50.961 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -596.968374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.968374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.308913 (E_RNA) where: Base-Base interactions energy: -436.071 where: short stacking energy: -176.058 Base-Backbone interact. energy: -0.107 local terms energy: -161.130338 where: bonds (distance) C4'-P energy: -24.120 bonds (distance) P-C4' energy: -30.262 flat angles C4'-P-C4' energy: -33.121 flat angles P-C4'-P energy: -21.125 tors. eta vs tors. theta energy: -52.501 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: 1, replica: 7 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -702.990246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.990246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.385075 (E_RNA) where: Base-Base interactions energy: -494.026 where: short stacking energy: -193.201 Base-Backbone interact. energy: -0.101 local terms energy: -209.258565 where: bonds (distance) C4'-P energy: -42.303 bonds (distance) P-C4' energy: -32.671 flat angles C4'-P-C4' energy: -46.169 flat angles P-C4'-P energy: -29.183 tors. eta vs tors. theta energy: -58.932 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: 2, replica: 10 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -696.889741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.889741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.409762 (E_RNA) where: Base-Base interactions energy: -486.188 where: short stacking energy: -203.084 Base-Backbone interact. energy: -0.128 local terms energy: -211.093363 where: bonds (distance) C4'-P energy: -37.916 bonds (distance) P-C4' energy: -38.450 flat angles C4'-P-C4' energy: -41.033 flat angles P-C4'-P energy: -30.973 tors. eta vs tors. theta energy: -62.720 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -688.903705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.903705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.688363 (E_RNA) where: Base-Base interactions energy: -483.914 where: short stacking energy: -206.037 Base-Backbone interact. energy: -0.027 local terms energy: -205.746885 where: bonds (distance) C4'-P energy: -33.082 bonds (distance) P-C4' energy: -35.859 flat angles C4'-P-C4' energy: -42.839 flat angles P-C4'-P energy: -35.527 tors. eta vs tors. theta energy: -58.439 Dist. restrs. and SS energy: 0.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -665.277123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.277123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.656631 (E_RNA) where: Base-Base interactions energy: -458.493 where: short stacking energy: -191.712 Base-Backbone interact. energy: 0.107 local terms energy: -207.270228 where: bonds (distance) C4'-P energy: -41.165 bonds (distance) P-C4' energy: -36.193 flat angles C4'-P-C4' energy: -40.914 flat angles P-C4'-P energy: -26.738 tors. eta vs tors. theta energy: -62.259 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: 9 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -670.725236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.725236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.106755 (E_RNA) where: Base-Base interactions energy: -468.001 where: short stacking energy: -184.548 Base-Backbone interact. energy: -0.227 local terms energy: -202.879141 where: bonds (distance) C4'-P energy: -33.462 bonds (distance) P-C4' energy: -40.557 flat angles C4'-P-C4' energy: -41.437 flat angles P-C4'-P energy: -28.724 tors. eta vs tors. theta energy: -58.699 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: 6, replica: 6 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -650.318306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.318306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.429077 (E_RNA) where: Base-Base interactions energy: -457.132 where: short stacking energy: -186.399 Base-Backbone interact. energy: -0.083 local terms energy: -193.213689 where: bonds (distance) C4'-P energy: -26.060 bonds (distance) P-C4' energy: -35.013 flat angles C4'-P-C4' energy: -42.699 flat angles P-C4'-P energy: -29.804 tors. eta vs tors. theta energy: -59.638 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: 4 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -632.337011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.337011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.490124 (E_RNA) where: Base-Base interactions energy: -455.108 where: short stacking energy: -178.709 Base-Backbone interact. energy: 0.959 local terms energy: -178.340572 where: bonds (distance) C4'-P energy: -37.571 bonds (distance) P-C4' energy: -26.464 flat angles C4'-P-C4' energy: -36.880 flat angles P-C4'-P energy: -21.227 tors. eta vs tors. theta energy: -56.198 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: 5 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -591.587311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.587311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.551206 (E_RNA) where: Base-Base interactions energy: -419.842 where: short stacking energy: -162.124 Base-Backbone interact. energy: -0.484 local terms energy: -173.225289 where: bonds (distance) C4'-P energy: -30.164 bonds (distance) P-C4' energy: -32.168 flat angles C4'-P-C4' energy: -37.716 flat angles P-C4'-P energy: -22.104 tors. eta vs tors. theta energy: -51.074 Dist. restrs. and SS energy: 1.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -586.053429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.053429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.314780 (E_RNA) where: Base-Base interactions energy: -417.698 where: short stacking energy: -157.445 Base-Backbone interact. energy: -0.074 local terms energy: -168.542347 where: bonds (distance) C4'-P energy: -35.021 bonds (distance) P-C4' energy: -29.956 flat angles C4'-P-C4' energy: -34.565 flat angles P-C4'-P energy: -22.996 tors. eta vs tors. theta energy: -46.004 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: 10, replica: 2 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -606.598182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.598182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.264545 (E_RNA) where: Base-Base interactions energy: -440.835 where: short stacking energy: -180.552 Base-Backbone interact. energy: -0.174 local terms energy: -166.255248 where: bonds (distance) C4'-P energy: -28.407 bonds (distance) P-C4' energy: -13.331 flat angles C4'-P-C4' energy: -35.654 flat angles P-C4'-P energy: -27.231 tors. eta vs tors. theta energy: -61.632 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: 7 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -701.555911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.555911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.219539 (E_RNA) where: Base-Base interactions energy: -488.988 where: short stacking energy: -204.349 Base-Backbone interact. energy: -0.030 local terms energy: -213.202100 where: bonds (distance) C4'-P energy: -41.798 bonds (distance) P-C4' energy: -38.022 flat angles C4'-P-C4' energy: -41.646 flat angles P-C4'-P energy: -28.066 tors. eta vs tors. theta energy: -63.670 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -698.055769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.055769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.914141 (E_RNA) where: Base-Base interactions energy: -497.109 where: short stacking energy: -203.514 Base-Backbone interact. energy: -0.233 local terms energy: -201.572571 where: bonds (distance) C4'-P energy: -35.430 bonds (distance) P-C4' energy: -28.163 flat angles C4'-P-C4' energy: -45.174 flat angles P-C4'-P energy: -32.575 tors. eta vs tors. theta energy: -60.230 Dist. restrs. and SS energy: 0.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -679.307897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.307897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.879276 (E_RNA) where: Base-Base interactions energy: -493.701 where: short stacking energy: -199.798 Base-Backbone interact. energy: -0.798 local terms energy: -185.380103 where: bonds (distance) C4'-P energy: -37.629 bonds (distance) P-C4' energy: -27.231 flat angles C4'-P-C4' energy: -36.678 flat angles P-C4'-P energy: -26.683 tors. eta vs tors. theta energy: -57.160 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: 9 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -677.838332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.838332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.173753 (E_RNA) where: Base-Base interactions energy: -484.869 where: short stacking energy: -211.734 Base-Backbone interact. energy: -0.039 local terms energy: -193.265720 where: bonds (distance) C4'-P energy: -34.431 bonds (distance) P-C4' energy: -33.072 flat angles C4'-P-C4' energy: -40.989 flat angles P-C4'-P energy: -22.516 tors. eta vs tors. theta energy: -62.257 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: 8 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -660.592119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.592119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.714259 (E_RNA) where: Base-Base interactions energy: -464.097 where: short stacking energy: -183.153 Base-Backbone interact. energy: 1.792 local terms energy: -198.409923 where: bonds (distance) C4'-P energy: -33.360 bonds (distance) P-C4' energy: -37.738 flat angles C4'-P-C4' energy: -37.928 flat angles P-C4'-P energy: -32.724 tors. eta vs tors. theta energy: -56.660 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: 177 Temperature: 1.150000 Total energy: -645.413452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.413452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.112046 (E_RNA) where: Base-Base interactions energy: -468.837 where: short stacking energy: -191.542 Base-Backbone interact. energy: -0.315 local terms energy: -176.959772 where: bonds (distance) C4'-P energy: -33.449 bonds (distance) P-C4' energy: -27.343 flat angles C4'-P-C4' energy: -38.947 flat angles P-C4'-P energy: -19.527 tors. eta vs tors. theta energy: -57.694 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: 4 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -629.216717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.216717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.080713 (E_RNA) where: Base-Base interactions energy: -456.407 where: short stacking energy: -183.677 Base-Backbone interact. energy: -0.331 local terms energy: -173.342343 where: bonds (distance) C4'-P energy: -32.598 bonds (distance) P-C4' energy: -24.227 flat angles C4'-P-C4' energy: -31.973 flat angles P-C4'-P energy: -26.816 tors. eta vs tors. theta energy: -57.729 Dist. restrs. and SS energy: 0.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -609.954782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.954782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.270514 (E_RNA) where: Base-Base interactions energy: -441.910 where: short stacking energy: -173.857 Base-Backbone interact. energy: 2.009 local terms energy: -170.370084 where: bonds (distance) C4'-P energy: -27.292 bonds (distance) P-C4' energy: -27.477 flat angles C4'-P-C4' energy: -39.225 flat angles P-C4'-P energy: -25.076 tors. eta vs tors. theta energy: -51.300 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: 9, replica: 1 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -600.221537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.221537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.491566 (E_RNA) where: Base-Base interactions energy: -423.775 where: short stacking energy: -173.405 Base-Backbone interact. energy: -0.584 local terms energy: -176.132562 where: bonds (distance) C4'-P energy: -28.982 bonds (distance) P-C4' energy: -27.066 flat angles C4'-P-C4' energy: -44.245 flat angles P-C4'-P energy: -24.741 tors. eta vs tors. theta energy: -51.098 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: 2 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -578.215183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.215183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.534213 (E_RNA) where: Base-Base interactions energy: -423.182 where: short stacking energy: -156.815 Base-Backbone interact. energy: -0.606 local terms energy: -154.745631 where: bonds (distance) C4'-P energy: -26.897 bonds (distance) P-C4' energy: -26.867 flat angles C4'-P-C4' energy: -32.929 flat angles P-C4'-P energy: -17.332 tors. eta vs tors. theta energy: -50.720 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: 7 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -708.958002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.958002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.261685 (E_RNA) where: Base-Base interactions energy: -497.807 where: short stacking energy: -209.578 Base-Backbone interact. energy: 0.284 local terms energy: -212.738912 where: bonds (distance) C4'-P energy: -39.537 bonds (distance) P-C4' energy: -36.050 flat angles C4'-P-C4' energy: -43.063 flat angles P-C4'-P energy: -29.818 tors. eta vs tors. theta energy: -64.271 Dist. restrs. and SS energy: 1.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -703.008727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.008727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.283332 (E_RNA) where: Base-Base interactions energy: -476.515 where: short stacking energy: -205.695 Base-Backbone interact. energy: -1.162 local terms energy: -225.607288 where: bonds (distance) C4'-P energy: -39.864 bonds (distance) P-C4' energy: -43.030 flat angles C4'-P-C4' energy: -46.072 flat angles P-C4'-P energy: -29.656 tors. eta vs tors. theta energy: -66.985 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: 178 Temperature: 1.000000 Total energy: -686.842206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.842206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.366457 (E_RNA) where: Base-Base interactions energy: -471.821 where: short stacking energy: -203.078 Base-Backbone interact. energy: -0.855 local terms energy: -214.689731 where: bonds (distance) C4'-P energy: -30.028 bonds (distance) P-C4' energy: -44.426 flat angles C4'-P-C4' energy: -48.200 flat angles P-C4'-P energy: -31.492 tors. eta vs tors. theta energy: -60.544 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -667.786905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.786905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.567006 (E_RNA) where: Base-Base interactions energy: -477.029 where: short stacking energy: -197.789 Base-Backbone interact. energy: -0.068 local terms energy: -191.470438 where: bonds (distance) C4'-P energy: -37.445 bonds (distance) P-C4' energy: -30.925 flat angles C4'-P-C4' energy: -38.943 flat angles P-C4'-P energy: -27.350 tors. eta vs tors. theta energy: -56.808 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: 6 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -668.700323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.700323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.035266 (E_RNA) where: Base-Base interactions energy: -467.333 where: short stacking energy: -201.889 Base-Backbone interact. energy: -0.128 local terms energy: -201.574465 where: bonds (distance) C4'-P energy: -31.553 bonds (distance) P-C4' energy: -26.847 flat angles C4'-P-C4' energy: -47.320 flat angles P-C4'-P energy: -33.180 tors. eta vs tors. theta energy: -62.675 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: 178 Temperature: 1.150000 Total energy: -654.490016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.490016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.839236 (E_RNA) where: Base-Base interactions energy: -469.602 where: short stacking energy: -196.736 Base-Backbone interact. energy: -0.021 local terms energy: -185.216210 where: bonds (distance) C4'-P energy: -30.674 bonds (distance) P-C4' energy: -23.023 flat angles C4'-P-C4' energy: -44.454 flat angles P-C4'-P energy: -25.408 tors. eta vs tors. theta energy: -61.657 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: 5 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -629.020226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.020226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.618833 (E_RNA) where: Base-Base interactions energy: -442.323 where: short stacking energy: -184.519 Base-Backbone interact. energy: -0.078 local terms energy: -187.217724 where: bonds (distance) C4'-P energy: -37.317 bonds (distance) P-C4' energy: -30.681 flat angles C4'-P-C4' energy: -34.692 flat angles P-C4'-P energy: -29.297 tors. eta vs tors. theta energy: -55.231 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: 4 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -623.689747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.689747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.278203 (E_RNA) where: Base-Base interactions energy: -440.605 where: short stacking energy: -179.589 Base-Backbone interact. energy: 0.820 local terms energy: -184.493661 where: bonds (distance) C4'-P energy: -26.234 bonds (distance) P-C4' energy: -34.069 flat angles C4'-P-C4' energy: -39.136 flat angles P-C4'-P energy: -25.907 tors. eta vs tors. theta energy: -59.148 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: 2 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -569.662218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.662218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.854708 (E_RNA) where: Base-Base interactions energy: -403.227 where: short stacking energy: -154.392 Base-Backbone interact. energy: -0.401 local terms energy: -166.227173 where: bonds (distance) C4'-P energy: -30.196 bonds (distance) P-C4' energy: -34.978 flat angles C4'-P-C4' energy: -34.881 flat angles P-C4'-P energy: -21.959 tors. eta vs tors. theta energy: -44.213 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: 10, replica: 1 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -555.750860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.750860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.235831 (E_RNA) where: Base-Base interactions energy: -392.469 where: short stacking energy: -154.256 Base-Backbone interact. energy: -1.043 local terms energy: -162.724295 where: bonds (distance) C4'-P energy: -37.150 bonds (distance) P-C4' energy: -26.442 flat angles C4'-P-C4' energy: -34.372 flat angles P-C4'-P energy: -20.287 tors. eta vs tors. theta energy: -44.474 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: 179 Temperature: 0.900000 Total energy: -702.952196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.952196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.210385 (E_RNA) where: Base-Base interactions energy: -492.209 where: short stacking energy: -201.848 Base-Backbone interact. energy: -0.022 local terms energy: -211.979909 where: bonds (distance) C4'-P energy: -40.204 bonds (distance) P-C4' energy: -37.335 flat angles C4'-P-C4' energy: -38.401 flat angles P-C4'-P energy: -33.273 tors. eta vs tors. theta energy: -62.766 Dist. restrs. and SS energy: 1.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -687.280364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.280364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.829878 (E_RNA) where: Base-Base interactions energy: -484.757 where: short stacking energy: -192.895 Base-Backbone interact. energy: -0.057 local terms energy: -203.015973 where: bonds (distance) C4'-P energy: -37.289 bonds (distance) P-C4' energy: -40.794 flat angles C4'-P-C4' energy: -35.808 flat angles P-C4'-P energy: -26.820 tors. eta vs tors. theta energy: -62.306 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -697.352663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.352663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.751544 (E_RNA) where: Base-Base interactions energy: -481.162 where: short stacking energy: -208.059 Base-Backbone interact. energy: -0.019 local terms energy: -216.570371 where: bonds (distance) C4'-P energy: -38.782 bonds (distance) P-C4' energy: -37.467 flat angles C4'-P-C4' energy: -46.739 flat angles P-C4'-P energy: -29.271 tors. eta vs tors. theta energy: -64.311 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: 4, replica: 6 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -672.211846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.211846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.279521 (E_RNA) where: Base-Base interactions energy: -466.159 where: short stacking energy: -201.545 Base-Backbone interact. energy: -0.412 local terms energy: -205.708374 where: bonds (distance) C4'-P energy: -32.188 bonds (distance) P-C4' energy: -31.401 flat angles C4'-P-C4' energy: -43.697 flat angles P-C4'-P energy: -34.678 tors. eta vs tors. theta energy: -63.745 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -659.633116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.633116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.609607 (E_RNA) where: Base-Base interactions energy: -471.073 where: short stacking energy: -188.786 Base-Backbone interact. energy: -0.050 local terms energy: -189.485743 where: bonds (distance) C4'-P energy: -27.769 bonds (distance) P-C4' energy: -34.835 flat angles C4'-P-C4' energy: -42.716 flat angles P-C4'-P energy: -23.681 tors. eta vs tors. theta energy: -60.484 Dist. restrs. and SS energy: 0.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -655.445211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.445211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.134094 (E_RNA) where: Base-Base interactions energy: -464.735 where: short stacking energy: -186.691 Base-Backbone interact. energy: 0.381 local terms energy: -191.780875 where: bonds (distance) C4'-P energy: -34.793 bonds (distance) P-C4' energy: -30.913 flat angles C4'-P-C4' energy: -42.078 flat angles P-C4'-P energy: -30.094 tors. eta vs tors. theta energy: -53.902 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: 5 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -639.849509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.849509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.231509 (E_RNA) where: Base-Base interactions energy: -452.733 where: short stacking energy: -197.282 Base-Backbone interact. energy: -0.366 local terms energy: -187.132177 where: bonds (distance) C4'-P energy: -26.481 bonds (distance) P-C4' energy: -31.042 flat angles C4'-P-C4' energy: -39.154 flat angles P-C4'-P energy: -27.818 tors. eta vs tors. theta energy: -62.637 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: 2 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -600.590317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.590317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.007298 (E_RNA) where: Base-Base interactions energy: -420.906 where: short stacking energy: -173.655 Base-Backbone interact. energy: 1.031 local terms energy: -181.131432 where: bonds (distance) C4'-P energy: -39.014 bonds (distance) P-C4' energy: -34.184 flat angles C4'-P-C4' energy: -38.776 flat angles P-C4'-P energy: -16.973 tors. eta vs tors. theta energy: -52.185 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: 179 Temperature: 1.300000 Total energy: -578.807356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.807356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.772539 (E_RNA) where: Base-Base interactions energy: -405.209 where: short stacking energy: -153.906 Base-Backbone interact. energy: -0.982 local terms energy: -175.581092 where: bonds (distance) C4'-P energy: -34.868 bonds (distance) P-C4' energy: -41.115 flat angles C4'-P-C4' energy: -28.169 flat angles P-C4'-P energy: -22.833 tors. eta vs tors. theta energy: -48.597 Dist. restrs. and SS energy: 2.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -575.362226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.362226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.983807 (E_RNA) where: Base-Base interactions energy: -397.240 where: short stacking energy: -163.771 Base-Backbone interact. energy: -0.052 local terms energy: -178.691300 where: bonds (distance) C4'-P energy: -35.934 bonds (distance) P-C4' energy: -33.662 flat angles C4'-P-C4' energy: -31.268 flat angles P-C4'-P energy: -26.495 tors. eta vs tors. theta energy: -51.333 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: 9 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -693.621046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.621046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.930802 (E_RNA) where: Base-Base interactions energy: -499.465 where: short stacking energy: -189.297 Base-Backbone interact. energy: -0.158 local terms energy: -194.308262 where: bonds (distance) C4'-P energy: -32.163 bonds (distance) P-C4' energy: -35.874 flat angles C4'-P-C4' energy: -40.735 flat angles P-C4'-P energy: -23.979 tors. eta vs tors. theta energy: -61.557 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: 7 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -687.758110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.758110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.796495 (E_RNA) where: Base-Base interactions energy: -485.031 where: short stacking energy: -200.551 Base-Backbone interact. energy: -0.014 local terms energy: -203.751372 where: bonds (distance) C4'-P energy: -37.908 bonds (distance) P-C4' energy: -37.543 flat angles C4'-P-C4' energy: -33.945 flat angles P-C4'-P energy: -31.261 tors. eta vs tors. theta energy: -63.095 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: 3, replica: 6 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -678.726534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.726534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.139281 (E_RNA) where: Base-Base interactions energy: -468.860 where: short stacking energy: -193.002 Base-Backbone interact. energy: -0.429 local terms energy: -209.850363 where: bonds (distance) C4'-P energy: -40.805 bonds (distance) P-C4' energy: -34.458 flat angles C4'-P-C4' energy: -41.118 flat angles P-C4'-P energy: -33.488 tors. eta vs tors. theta energy: -59.981 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -673.975419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.975419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.185659 (E_RNA) where: Base-Base interactions energy: -475.115 where: short stacking energy: -190.512 Base-Backbone interact. energy: -0.186 local terms energy: -198.883928 where: bonds (distance) C4'-P energy: -36.040 bonds (distance) P-C4' energy: -36.528 flat angles C4'-P-C4' energy: -41.437 flat angles P-C4'-P energy: -26.221 tors. eta vs tors. theta energy: -58.658 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -654.625700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.625700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.968856 (E_RNA) where: Base-Base interactions energy: -457.247 where: short stacking energy: -193.702 Base-Backbone interact. energy: -0.112 local terms energy: -197.610178 where: bonds (distance) C4'-P energy: -33.985 bonds (distance) P-C4' energy: -39.410 flat angles C4'-P-C4' energy: -42.339 flat angles P-C4'-P energy: -27.961 tors. eta vs tors. theta energy: -53.916 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: 6, replica: 10 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -653.220896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.220896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.623555 (E_RNA) where: Base-Base interactions energy: -460.722 where: short stacking energy: -187.952 Base-Backbone interact. energy: -0.016 local terms energy: -192.884876 where: bonds (distance) C4'-P energy: -33.274 bonds (distance) P-C4' energy: -39.321 flat angles C4'-P-C4' energy: -41.298 flat angles P-C4'-P energy: -21.499 tors. eta vs tors. theta energy: -57.493 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: 7, replica: 5 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -651.083832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.083832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.254807 (E_RNA) where: Base-Base interactions energy: -450.314 where: short stacking energy: -179.234 Base-Backbone interact. energy: -0.068 local terms energy: -200.872616 where: bonds (distance) C4'-P energy: -39.059 bonds (distance) P-C4' energy: -31.157 flat angles C4'-P-C4' energy: -44.734 flat angles P-C4'-P energy: -29.588 tors. eta vs tors. theta energy: -56.334 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -582.746218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.746218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.033873 (E_RNA) where: Base-Base interactions energy: -404.391 where: short stacking energy: -157.845 Base-Backbone interact. energy: -0.363 local terms energy: -178.279799 where: bonds (distance) C4'-P energy: -30.725 bonds (distance) P-C4' energy: -33.908 flat angles C4'-P-C4' energy: -31.579 flat angles P-C4'-P energy: -28.163 tors. eta vs tors. theta energy: -53.905 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: 9, replica: 1 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -583.076607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.076607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.545211 (E_RNA) where: Base-Base interactions energy: -412.497 where: short stacking energy: -160.745 Base-Backbone interact. energy: -0.136 local terms energy: -170.911718 where: bonds (distance) C4'-P energy: -33.267 bonds (distance) P-C4' energy: -31.652 flat angles C4'-P-C4' energy: -31.581 flat angles P-C4'-P energy: -20.065 tors. eta vs tors. theta energy: -54.347 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: 10, replica: 4 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -556.610210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.610210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.609790 (E_RNA) where: Base-Base interactions energy: -397.652 where: short stacking energy: -154.251 Base-Backbone interact. energy: 0.892 local terms energy: -160.849563 where: bonds (distance) C4'-P energy: -32.132 bonds (distance) P-C4' energy: -28.921 flat angles C4'-P-C4' energy: -37.021 flat angles P-C4'-P energy: -23.031 tors. eta vs tors. theta energy: -39.744 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: 9 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -695.867493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.867493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.514155 (E_RNA) where: Base-Base interactions energy: -484.896 where: short stacking energy: -200.352 Base-Backbone interact. energy: -0.269 local terms energy: -212.349235 where: bonds (distance) C4'-P energy: -38.971 bonds (distance) P-C4' energy: -36.338 flat angles C4'-P-C4' energy: -42.907 flat angles P-C4'-P energy: -30.247 tors. eta vs tors. theta energy: -63.886 Dist. restrs. and SS energy: 1.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -688.334414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.334414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.233176 (E_RNA) where: Base-Base interactions energy: -483.909 where: short stacking energy: -202.152 Base-Backbone interact. energy: 0.243 local terms energy: -205.567704 where: bonds (distance) C4'-P energy: -39.007 bonds (distance) P-C4' energy: -34.768 flat angles C4'-P-C4' energy: -37.523 flat angles P-C4'-P energy: -29.373 tors. eta vs tors. theta energy: -64.898 Dist. restrs. and SS energy: 0.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -683.852107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.852107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.137643 (E_RNA) where: Base-Base interactions energy: -469.803 where: short stacking energy: -200.936 Base-Backbone interact. energy: -0.073 local terms energy: -214.262103 where: bonds (distance) C4'-P energy: -37.262 bonds (distance) P-C4' energy: -38.860 flat angles C4'-P-C4' energy: -42.325 flat angles P-C4'-P energy: -33.115 tors. eta vs tors. theta energy: -62.699 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: 3 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -676.777076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.777076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.457950 (E_RNA) where: Base-Base interactions energy: -486.699 where: short stacking energy: -196.388 Base-Backbone interact. energy: -0.058 local terms energy: -190.700670 where: bonds (distance) C4'-P energy: -33.231 bonds (distance) P-C4' energy: -37.901 flat angles C4'-P-C4' energy: -33.938 flat angles P-C4'-P energy: -28.230 tors. eta vs tors. theta energy: -57.400 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: 5, replica: 8 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -655.035675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.035675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.012593 (E_RNA) where: Base-Base interactions energy: -465.001 where: short stacking energy: -180.836 Base-Backbone interact. energy: -0.012 local terms energy: -191.999724 where: bonds (distance) C4'-P energy: -28.065 bonds (distance) P-C4' energy: -32.520 flat angles C4'-P-C4' energy: -43.031 flat angles P-C4'-P energy: -27.334 tors. eta vs tors. theta energy: -61.050 Dist. restrs. and SS energy: 1.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -662.096995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.096995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.215957 (E_RNA) where: Base-Base interactions energy: -473.717 where: short stacking energy: -192.671 Base-Backbone interact. energy: -0.645 local terms energy: -187.853617 where: bonds (distance) C4'-P energy: -29.433 bonds (distance) P-C4' energy: -31.974 flat angles C4'-P-C4' energy: -41.804 flat angles P-C4'-P energy: -26.999 tors. eta vs tors. theta energy: -57.644 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: 7, replica: 5 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -653.406544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.406544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.710433 (E_RNA) where: Base-Base interactions energy: -463.923 where: short stacking energy: -193.883 Base-Backbone interact. energy: -0.035 local terms energy: -189.753302 where: bonds (distance) C4'-P energy: -33.676 bonds (distance) P-C4' energy: -31.030 flat angles C4'-P-C4' energy: -39.979 flat angles P-C4'-P energy: -27.429 tors. eta vs tors. theta energy: -57.640 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: 8, replica: 1 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -606.683124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.683124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.149832 (E_RNA) where: Base-Base interactions energy: -438.868 where: short stacking energy: -167.384 Base-Backbone interact. energy: -0.444 local terms energy: -167.837789 where: bonds (distance) C4'-P energy: -23.937 bonds (distance) P-C4' energy: -33.922 flat angles C4'-P-C4' energy: -33.152 flat angles P-C4'-P energy: -23.948 tors. eta vs tors. theta energy: -52.879 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: 9, replica: 2 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -598.061595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.061595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.759397 (E_RNA) where: Base-Base interactions energy: -431.166 where: short stacking energy: -162.190 Base-Backbone interact. energy: -1.032 local terms energy: -166.561486 where: bonds (distance) C4'-P energy: -39.515 bonds (distance) P-C4' energy: -28.185 flat angles C4'-P-C4' energy: -30.621 flat angles P-C4'-P energy: -22.097 tors. eta vs tors. theta energy: -46.144 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: 10, replica: 4 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -542.256759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.256759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.860209 (E_RNA) where: Base-Base interactions energy: -380.733 where: short stacking energy: -161.068 Base-Backbone interact. energy: -0.178 local terms energy: -161.948793 where: bonds (distance) C4'-P energy: -35.205 bonds (distance) P-C4' energy: -20.050 flat angles C4'-P-C4' energy: -33.213 flat angles P-C4'-P energy: -23.685 tors. eta vs tors. theta energy: -49.796 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: 1, replica: 6 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -701.948756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.948756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.766236 (E_RNA) where: Base-Base interactions energy: -485.407 where: short stacking energy: -206.573 Base-Backbone interact. energy: -1.805 local terms energy: -215.554510 where: bonds (distance) C4'-P energy: -36.883 bonds (distance) P-C4' energy: -43.205 flat angles C4'-P-C4' energy: -45.245 flat angles P-C4'-P energy: -27.071 tors. eta vs tors. theta energy: -63.150 Dist. restrs. and SS energy: 0.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -682.484014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.484014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.652318 (E_RNA) where: Base-Base interactions energy: -486.503 where: short stacking energy: -197.049 Base-Backbone interact. energy: -0.059 local terms energy: -197.090698 where: bonds (distance) C4'-P energy: -35.018 bonds (distance) P-C4' energy: -29.427 flat angles C4'-P-C4' energy: -41.384 flat angles P-C4'-P energy: -30.612 tors. eta vs tors. theta energy: -60.649 Dist. restrs. and SS energy: 1.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -691.718769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.718769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.346285 (E_RNA) where: Base-Base interactions energy: -477.257 where: short stacking energy: -202.511 Base-Backbone interact. energy: -0.087 local terms energy: -215.002550 where: bonds (distance) C4'-P energy: -40.590 bonds (distance) P-C4' energy: -39.362 flat angles C4'-P-C4' energy: -44.599 flat angles P-C4'-P energy: -26.519 tors. eta vs tors. theta energy: -63.932 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: 4, replica: 3 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -683.832671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.832671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.020507 (E_RNA) where: Base-Base interactions energy: -478.713 where: short stacking energy: -204.972 Base-Backbone interact. energy: 0.577 local terms energy: -205.884446 where: bonds (distance) C4'-P energy: -28.453 bonds (distance) P-C4' energy: -37.256 flat angles C4'-P-C4' energy: -42.259 flat angles P-C4'-P energy: -34.666 tors. eta vs tors. theta energy: -63.250 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: 5, replica: 8 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -657.856105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.856105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.077360 (E_RNA) where: Base-Base interactions energy: -473.797 where: short stacking energy: -200.925 Base-Backbone interact. energy: -0.135 local terms energy: -184.145644 where: bonds (distance) C4'-P energy: -28.910 bonds (distance) P-C4' energy: -25.278 flat angles C4'-P-C4' energy: -40.234 flat angles P-C4'-P energy: -24.696 tors. eta vs tors. theta energy: -65.028 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: 10 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -663.013051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.013051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.544048 (E_RNA) where: Base-Base interactions energy: -467.050 where: short stacking energy: -197.200 Base-Backbone interact. energy: -0.011 local terms energy: -196.483010 where: bonds (distance) C4'-P energy: -31.389 bonds (distance) P-C4' energy: -28.712 flat angles C4'-P-C4' energy: -42.966 flat angles P-C4'-P energy: -28.525 tors. eta vs tors. theta energy: -64.891 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: 5 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -630.109571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.109571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.305398 (E_RNA) where: Base-Base interactions energy: -445.651 where: short stacking energy: -191.895 Base-Backbone interact. energy: -0.111 local terms energy: -184.543423 where: bonds (distance) C4'-P energy: -29.862 bonds (distance) P-C4' energy: -27.907 flat angles C4'-P-C4' energy: -39.727 flat angles P-C4'-P energy: -23.127 tors. eta vs tors. theta energy: -63.921 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -602.711585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.711585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.263930 (E_RNA) where: Base-Base interactions energy: -428.189 where: short stacking energy: -176.088 Base-Backbone interact. energy: -0.042 local terms energy: -175.033620 where: bonds (distance) C4'-P energy: -24.547 bonds (distance) P-C4' energy: -25.329 flat angles C4'-P-C4' energy: -41.051 flat angles P-C4'-P energy: -28.585 tors. eta vs tors. theta energy: -55.521 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: 9, replica: 2 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -580.314721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.314721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.332641 (E_RNA) where: Base-Base interactions energy: -427.384 where: short stacking energy: -172.316 Base-Backbone interact. energy: 1.725 local terms energy: -155.672716 where: bonds (distance) C4'-P energy: -15.783 bonds (distance) P-C4' energy: -31.881 flat angles C4'-P-C4' energy: -31.883 flat angles P-C4'-P energy: -25.875 tors. eta vs tors. theta energy: -50.251 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: 10, replica: 4 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -537.660458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.660458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.427888 (E_RNA) where: Base-Base interactions energy: -384.788 where: short stacking energy: -146.326 Base-Backbone interact. energy: -0.254 local terms energy: -153.385819 where: bonds (distance) C4'-P energy: -33.014 bonds (distance) P-C4' energy: -23.690 flat angles C4'-P-C4' energy: -31.315 flat angles P-C4'-P energy: -23.801 tors. eta vs tors. theta energy: -41.566 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: 6 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -694.034529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.034529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.322851 (E_RNA) where: Base-Base interactions energy: -479.802 where: short stacking energy: -200.418 Base-Backbone interact. energy: 0.299 local terms energy: -214.820192 where: bonds (distance) C4'-P energy: -35.163 bonds (distance) P-C4' energy: -43.402 flat angles C4'-P-C4' energy: -44.873 flat angles P-C4'-P energy: -31.205 tors. eta vs tors. theta energy: -60.178 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -709.292869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.292869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.474668 (E_RNA) where: Base-Base interactions energy: -501.036 where: short stacking energy: -198.477 Base-Backbone interact. energy: -0.002 local terms energy: -208.436323 where: bonds (distance) C4'-P energy: -33.077 bonds (distance) P-C4' energy: -36.023 flat angles C4'-P-C4' energy: -41.965 flat angles P-C4'-P energy: -35.757 tors. eta vs tors. theta energy: -61.614 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: 3, replica: 9 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -678.501211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.501211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.966646 (E_RNA) where: Base-Base interactions energy: -467.400 where: short stacking energy: -201.158 Base-Backbone interact. energy: -0.367 local terms energy: -211.199149 where: bonds (distance) C4'-P energy: -33.215 bonds (distance) P-C4' energy: -38.846 flat angles C4'-P-C4' energy: -43.299 flat angles P-C4'-P energy: -29.513 tors. eta vs tors. theta energy: -66.325 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: 4, replica: 3 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -689.866629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.866629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.386460 (E_RNA) where: Base-Base interactions energy: -487.105 where: short stacking energy: -213.931 Base-Backbone interact. energy: -0.485 local terms energy: -202.796536 where: bonds (distance) C4'-P energy: -34.939 bonds (distance) P-C4' energy: -26.474 flat angles C4'-P-C4' energy: -43.435 flat angles P-C4'-P energy: -31.305 tors. eta vs tors. theta energy: -66.644 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -664.692934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.692934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.877995 (E_RNA) where: Base-Base interactions energy: -465.914 where: short stacking energy: -195.646 Base-Backbone interact. energy: -0.666 local terms energy: -198.297946 where: bonds (distance) C4'-P energy: -37.093 bonds (distance) P-C4' energy: -35.692 flat angles C4'-P-C4' energy: -41.548 flat angles P-C4'-P energy: -25.291 tors. eta vs tors. theta energy: -58.674 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: 10 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -641.994063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.994063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.166602 (E_RNA) where: Base-Base interactions energy: -447.711 where: short stacking energy: -180.327 Base-Backbone interact. energy: -0.131 local terms energy: -194.324112 where: bonds (distance) C4'-P energy: -34.028 bonds (distance) P-C4' energy: -34.909 flat angles C4'-P-C4' energy: -39.784 flat angles P-C4'-P energy: -29.391 tors. eta vs tors. theta energy: -56.212 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: 5 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -632.328082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.328082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.124432 (E_RNA) where: Base-Base interactions energy: -443.644 where: short stacking energy: -182.231 Base-Backbone interact. energy: -0.040 local terms energy: -189.440865 where: bonds (distance) C4'-P energy: -30.048 bonds (distance) P-C4' energy: -31.629 flat angles C4'-P-C4' energy: -40.179 flat angles P-C4'-P energy: -25.174 tors. eta vs tors. theta energy: -62.411 Dist. restrs. and SS energy: 0.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -617.634669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.634669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.021370 (E_RNA) where: Base-Base interactions energy: -441.236 where: short stacking energy: -174.899 Base-Backbone interact. energy: 0.070 local terms energy: -177.854931 where: bonds (distance) C4'-P energy: -32.031 bonds (distance) P-C4' energy: -17.611 flat angles C4'-P-C4' energy: -38.807 flat angles P-C4'-P energy: -25.953 tors. eta vs tors. theta energy: -63.452 Dist. restrs. and SS energy: 1.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -601.367258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.367258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.557547 (E_RNA) where: Base-Base interactions energy: -429.420 where: short stacking energy: -177.202 Base-Backbone interact. energy: -0.068 local terms energy: -172.069814 where: bonds (distance) C4'-P energy: -28.843 bonds (distance) P-C4' energy: -25.202 flat angles C4'-P-C4' energy: -35.936 flat angles P-C4'-P energy: -28.029 tors. eta vs tors. theta energy: -54.059 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: 4 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -564.947884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.947884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.562512 (E_RNA) where: Base-Base interactions energy: -407.488 where: short stacking energy: -159.838 Base-Backbone interact. energy: -0.464 local terms energy: -157.610256 where: bonds (distance) C4'-P energy: -34.162 bonds (distance) P-C4' energy: -30.170 flat angles C4'-P-C4' energy: -24.148 flat angles P-C4'-P energy: -19.375 tors. eta vs tors. theta energy: -49.754 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: 7 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -709.353403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.353403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.948541 (E_RNA) where: Base-Base interactions energy: -496.878 where: short stacking energy: -199.839 Base-Backbone interact. energy: -0.096 local terms energy: -212.973653 where: bonds (distance) C4'-P energy: -41.473 bonds (distance) P-C4' energy: -38.441 flat angles C4'-P-C4' energy: -42.961 flat angles P-C4'-P energy: -28.604 tors. eta vs tors. theta energy: -61.495 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -688.859941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.859941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.240073 (E_RNA) where: Base-Base interactions energy: -477.557 where: short stacking energy: -208.433 Base-Backbone interact. energy: -0.008 local terms energy: -211.675784 where: bonds (distance) C4'-P energy: -35.388 bonds (distance) P-C4' energy: -39.306 flat angles C4'-P-C4' energy: -42.898 flat angles P-C4'-P energy: -29.507 tors. eta vs tors. theta energy: -64.576 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: 3 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -685.650606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.650606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.887702 (E_RNA) where: Base-Base interactions energy: -484.533 where: short stacking energy: -201.573 Base-Backbone interact. energy: -0.482 local terms energy: -200.872582 where: bonds (distance) C4'-P energy: -35.525 bonds (distance) P-C4' energy: -34.606 flat angles C4'-P-C4' energy: -38.932 flat angles P-C4'-P energy: -30.430 tors. eta vs tors. theta energy: -61.380 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -665.764978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.764978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.970448 (E_RNA) where: Base-Base interactions energy: -458.083 where: short stacking energy: -190.475 Base-Backbone interact. energy: -0.762 local terms energy: -207.126390 where: bonds (distance) C4'-P energy: -43.963 bonds (distance) P-C4' energy: -39.988 flat angles C4'-P-C4' energy: -26.351 flat angles P-C4'-P energy: -31.085 tors. eta vs tors. theta energy: -65.740 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: 8 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -673.948269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.948269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.640029 (E_RNA) where: Base-Base interactions energy: -477.858 where: short stacking energy: -198.193 Base-Backbone interact. energy: -0.437 local terms energy: -196.345030 where: bonds (distance) C4'-P energy: -30.062 bonds (distance) P-C4' energy: -32.872 flat angles C4'-P-C4' energy: -42.401 flat angles P-C4'-P energy: -28.946 tors. eta vs tors. theta energy: -62.063 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -646.697635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.697635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.143810 (E_RNA) where: Base-Base interactions energy: -458.283 where: short stacking energy: -185.889 Base-Backbone interact. energy: -0.194 local terms energy: -188.666460 where: bonds (distance) C4'-P energy: -31.310 bonds (distance) P-C4' energy: -31.391 flat angles C4'-P-C4' energy: -37.132 flat angles P-C4'-P energy: -29.341 tors. eta vs tors. theta energy: -59.493 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: 2 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -624.522601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.522601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.947622 (E_RNA) where: Base-Base interactions energy: -439.343 where: short stacking energy: -184.564 Base-Backbone interact. energy: 1.542 local terms energy: -188.146929 where: bonds (distance) C4'-P energy: -39.897 bonds (distance) P-C4' energy: -29.806 flat angles C4'-P-C4' energy: -36.865 flat angles P-C4'-P energy: -26.866 tors. eta vs tors. theta energy: -54.712 Dist. restrs. and SS energy: 1.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -605.118787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.118787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.713863 (E_RNA) where: Base-Base interactions energy: -429.301 where: short stacking energy: -183.756 Base-Backbone interact. energy: -0.106 local terms energy: -176.306591 where: bonds (distance) C4'-P energy: -32.703 bonds (distance) P-C4' energy: -20.634 flat angles C4'-P-C4' energy: -39.398 flat angles P-C4'-P energy: -29.765 tors. eta vs tors. theta energy: -53.808 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: 1 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -583.616706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.616706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.889208 (E_RNA) where: Base-Base interactions energy: -419.649 where: short stacking energy: -174.301 Base-Backbone interact. energy: 2.559 local terms energy: -166.799908 where: bonds (distance) C4'-P energy: -26.167 bonds (distance) P-C4' energy: -26.443 flat angles C4'-P-C4' energy: -42.529 flat angles P-C4'-P energy: -19.776 tors. eta vs tors. theta energy: -51.886 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: 4 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -561.767746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.767746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.929897 (E_RNA) where: Base-Base interactions energy: -397.115 where: short stacking energy: -161.503 Base-Backbone interact. energy: 0.072 local terms energy: -164.886673 where: bonds (distance) C4'-P energy: -25.128 bonds (distance) P-C4' energy: -23.209 flat angles C4'-P-C4' energy: -37.248 flat angles P-C4'-P energy: -26.779 tors. eta vs tors. theta energy: -52.522 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: 7 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -709.034357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.034357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.203379 (E_RNA) where: Base-Base interactions energy: -498.561 where: short stacking energy: -216.767 Base-Backbone interact. energy: -0.003 local terms energy: -210.638837 where: bonds (distance) C4'-P energy: -35.357 bonds (distance) P-C4' energy: -35.367 flat angles C4'-P-C4' energy: -45.158 flat angles P-C4'-P energy: -27.429 tors. eta vs tors. theta energy: -67.328 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: 6 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -695.926335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.926335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.448809 (E_RNA) where: Base-Base interactions energy: -484.551 where: short stacking energy: -201.846 Base-Backbone interact. energy: -0.264 local terms energy: -211.634314 where: bonds (distance) C4'-P energy: -39.540 bonds (distance) P-C4' energy: -29.180 flat angles C4'-P-C4' energy: -44.067 flat angles P-C4'-P energy: -35.171 tors. eta vs tors. theta energy: -63.676 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: 3 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -669.021166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.021166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.280470 (E_RNA) where: Base-Base interactions energy: -469.230 where: short stacking energy: -194.183 Base-Backbone interact. energy: -0.203 local terms energy: -199.847080 where: bonds (distance) C4'-P energy: -31.729 bonds (distance) P-C4' energy: -37.962 flat angles C4'-P-C4' energy: -39.868 flat angles P-C4'-P energy: -29.063 tors. eta vs tors. theta energy: -61.224 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: 185 Temperature: 1.050000 Total energy: -672.088963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.088963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.246454 (E_RNA) where: Base-Base interactions energy: -466.826 where: short stacking energy: -193.805 Base-Backbone interact. energy: -0.325 local terms energy: -205.095427 where: bonds (distance) C4'-P energy: -38.584 bonds (distance) P-C4' energy: -35.557 flat angles C4'-P-C4' energy: -42.534 flat angles P-C4'-P energy: -26.466 tors. eta vs tors. theta energy: -61.955 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: 5, replica: 9 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -653.966841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.966841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.276077 (E_RNA) where: Base-Base interactions energy: -450.953 where: short stacking energy: -193.464 Base-Backbone interact. energy: -0.016 local terms energy: -203.307120 where: bonds (distance) C4'-P energy: -41.567 bonds (distance) P-C4' energy: -34.095 flat angles C4'-P-C4' energy: -35.865 flat angles P-C4'-P energy: -30.804 tors. eta vs tors. theta energy: -60.977 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -660.657553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.657553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.743667 (E_RNA) where: Base-Base interactions energy: -465.800 where: short stacking energy: -190.570 Base-Backbone interact. energy: -0.050 local terms energy: -195.893614 where: bonds (distance) C4'-P energy: -37.273 bonds (distance) P-C4' energy: -30.079 flat angles C4'-P-C4' energy: -38.227 flat angles P-C4'-P energy: -30.631 tors. eta vs tors. theta energy: -59.684 Dist. restrs. and SS energy: 1.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -594.004729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.004729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.514847 (E_RNA) where: Base-Base interactions energy: -425.835 where: short stacking energy: -170.023 Base-Backbone interact. energy: -0.048 local terms energy: -168.631360 where: bonds (distance) C4'-P energy: -21.073 bonds (distance) P-C4' energy: -35.294 flat angles C4'-P-C4' energy: -38.265 flat angles P-C4'-P energy: -22.440 tors. eta vs tors. theta energy: -51.558 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: 1 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -606.707472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.707472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.938403 (E_RNA) where: Base-Base interactions energy: -419.746 where: short stacking energy: -169.721 Base-Backbone interact. energy: -0.588 local terms energy: -186.603842 where: bonds (distance) C4'-P energy: -33.065 bonds (distance) P-C4' energy: -36.375 flat angles C4'-P-C4' energy: -36.934 flat angles P-C4'-P energy: -27.110 tors. eta vs tors. theta energy: -53.120 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: 9, replica: 5 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -581.830435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.830435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.258754 (E_RNA) where: Base-Base interactions energy: -410.002 where: short stacking energy: -161.273 Base-Backbone interact. energy: -1.518 local terms energy: -170.738920 where: bonds (distance) C4'-P energy: -33.809 bonds (distance) P-C4' energy: -28.373 flat angles C4'-P-C4' energy: -34.716 flat angles P-C4'-P energy: -20.415 tors. eta vs tors. theta energy: -53.426 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: 4 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -536.679792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.679792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.239612 (E_RNA) where: Base-Base interactions energy: -385.246 where: short stacking energy: -154.359 Base-Backbone interact. energy: 1.072 local terms energy: -153.065311 where: bonds (distance) C4'-P energy: -31.892 bonds (distance) P-C4' energy: -25.009 flat angles C4'-P-C4' energy: -36.646 flat angles P-C4'-P energy: -21.959 tors. eta vs tors. theta energy: -37.559 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -707.933455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.933455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.536131 (E_RNA) where: Base-Base interactions energy: -499.051 where: short stacking energy: -209.395 Base-Backbone interact. energy: -0.065 local terms energy: -209.420539 where: bonds (distance) C4'-P energy: -29.511 bonds (distance) P-C4' energy: -40.103 flat angles C4'-P-C4' energy: -43.054 flat angles P-C4'-P energy: -28.140 tors. eta vs tors. theta energy: -68.614 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: 186 Temperature: 0.950000 Total energy: -696.016587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.016587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.991000 (E_RNA) where: Base-Base interactions energy: -484.969 where: short stacking energy: -199.955 Base-Backbone interact. energy: -0.500 local terms energy: -211.522262 where: bonds (distance) C4'-P energy: -39.637 bonds (distance) P-C4' energy: -36.872 flat angles C4'-P-C4' energy: -41.931 flat angles P-C4'-P energy: -30.407 tors. eta vs tors. theta energy: -62.674 Dist. restrs. and SS energy: 0.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -688.143994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.143994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.382465 (E_RNA) where: Base-Base interactions energy: -474.487 where: short stacking energy: -192.240 Base-Backbone interact. energy: -0.824 local terms energy: -213.071217 where: bonds (distance) C4'-P energy: -35.113 bonds (distance) P-C4' energy: -42.111 flat angles C4'-P-C4' energy: -45.060 flat angles P-C4'-P energy: -28.829 tors. eta vs tors. theta energy: -61.958 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -667.818843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.818843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.054718 (E_RNA) where: Base-Base interactions energy: -473.352 where: short stacking energy: -197.901 Base-Backbone interact. energy: -0.025 local terms energy: -194.677580 where: bonds (distance) C4'-P energy: -25.297 bonds (distance) P-C4' energy: -40.286 flat angles C4'-P-C4' energy: -45.087 flat angles P-C4'-P energy: -24.761 tors. eta vs tors. theta energy: -59.246 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -642.332664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.332664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.381546 (E_RNA) where: Base-Base interactions energy: -449.614 where: short stacking energy: -193.479 Base-Backbone interact. energy: 0.528 local terms energy: -195.294808 where: bonds (distance) C4'-P energy: -36.371 bonds (distance) P-C4' energy: -34.203 flat angles C4'-P-C4' energy: -38.715 flat angles P-C4'-P energy: -26.821 tors. eta vs tors. theta energy: -59.186 Dist. restrs. and SS energy: 2.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -632.774427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.774427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.243268 (E_RNA) where: Base-Base interactions energy: -451.010 where: short stacking energy: -178.145 Base-Backbone interact. energy: -0.103 local terms energy: -182.130019 where: bonds (distance) C4'-P energy: -27.667 bonds (distance) P-C4' energy: -39.185 flat angles C4'-P-C4' energy: -36.072 flat angles P-C4'-P energy: -20.906 tors. eta vs tors. theta energy: -58.299 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: 2 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -614.565244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.565244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.350522 (E_RNA) where: Base-Base interactions energy: -436.646 where: short stacking energy: -164.860 Base-Backbone interact. energy: -1.082 local terms energy: -177.621968 where: bonds (distance) C4'-P energy: -37.245 bonds (distance) P-C4' energy: -36.004 flat angles C4'-P-C4' energy: -27.322 flat angles P-C4'-P energy: -26.852 tors. eta vs tors. theta energy: -50.199 Dist. restrs. and SS energy: 0.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -586.332038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.332038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.080846 (E_RNA) where: Base-Base interactions energy: -410.158 where: short stacking energy: -162.763 Base-Backbone interact. energy: -0.135 local terms energy: -176.787825 where: bonds (distance) C4'-P energy: -32.425 bonds (distance) P-C4' energy: -33.888 flat angles C4'-P-C4' energy: -34.060 flat angles P-C4'-P energy: -22.507 tors. eta vs tors. theta energy: -53.908 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: 5 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -591.177247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.177247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.625209 (E_RNA) where: Base-Base interactions energy: -422.916 where: short stacking energy: -176.478 Base-Backbone interact. energy: -0.164 local terms energy: -168.545292 where: bonds (distance) C4'-P energy: -31.558 bonds (distance) P-C4' energy: -29.881 flat angles C4'-P-C4' energy: -33.580 flat angles P-C4'-P energy: -25.031 tors. eta vs tors. theta energy: -48.496 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: 4 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -550.457995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.457995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.978712 (E_RNA) where: Base-Base interactions energy: -393.741 where: short stacking energy: -152.058 Base-Backbone interact. energy: 0.628 local terms energy: -157.865425 where: bonds (distance) C4'-P energy: -28.558 bonds (distance) P-C4' energy: -34.406 flat angles C4'-P-C4' energy: -33.232 flat angles P-C4'-P energy: -23.003 tors. eta vs tors. theta energy: -38.666 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: 7 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -705.238427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.238427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.684202 (E_RNA) where: Base-Base interactions energy: -487.668 where: short stacking energy: -198.269 Base-Backbone interact. energy: -0.121 local terms energy: -217.894602 where: bonds (distance) C4'-P energy: -40.971 bonds (distance) P-C4' energy: -39.884 flat angles C4'-P-C4' energy: -45.446 flat angles P-C4'-P energy: -33.500 tors. eta vs tors. theta energy: -58.094 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: 2, replica: 8 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -712.725598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.725598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.126759 (E_RNA) where: Base-Base interactions energy: -496.530 where: short stacking energy: -212.133 Base-Backbone interact. energy: -0.001 local terms energy: -216.595650 where: bonds (distance) C4'-P energy: -31.327 bonds (distance) P-C4' energy: -38.979 flat angles C4'-P-C4' energy: -45.886 flat angles P-C4'-P energy: -33.359 tors. eta vs tors. theta energy: -67.045 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -690.294785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.294785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.747516 (E_RNA) where: Base-Base interactions energy: -474.200 where: short stacking energy: -200.913 Base-Backbone interact. energy: -0.116 local terms energy: -216.431632 where: bonds (distance) C4'-P energy: -28.955 bonds (distance) P-C4' energy: -43.915 flat angles C4'-P-C4' energy: -41.729 flat angles P-C4'-P energy: -34.297 tors. eta vs tors. theta energy: -67.535 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -680.509499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.509499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.692520 (E_RNA) where: Base-Base interactions energy: -481.961 where: short stacking energy: -199.842 Base-Backbone interact. energy: -0.046 local terms energy: -198.685173 where: bonds (distance) C4'-P energy: -33.876 bonds (distance) P-C4' energy: -35.726 flat angles C4'-P-C4' energy: -42.075 flat angles P-C4'-P energy: -26.605 tors. eta vs tors. theta energy: -60.403 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: 5, replica: 10 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -654.996791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.996791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.527513 (E_RNA) where: Base-Base interactions energy: -458.558 where: short stacking energy: -196.604 Base-Backbone interact. energy: -0.003 local terms energy: -196.966117 where: bonds (distance) C4'-P energy: -37.024 bonds (distance) P-C4' energy: -31.737 flat angles C4'-P-C4' energy: -41.496 flat angles P-C4'-P energy: -26.248 tors. eta vs tors. theta energy: -60.460 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -645.579209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.579209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.735244 (E_RNA) where: Base-Base interactions energy: -452.861 where: short stacking energy: -189.683 Base-Backbone interact. energy: -0.009 local terms energy: -192.865250 where: bonds (distance) C4'-P energy: -26.449 bonds (distance) P-C4' energy: -37.252 flat angles C4'-P-C4' energy: -39.023 flat angles P-C4'-P energy: -29.971 tors. eta vs tors. theta energy: -60.170 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -616.775264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.775264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.555037 (E_RNA) where: Base-Base interactions energy: -430.745 where: short stacking energy: -176.416 Base-Backbone interact. energy: -0.664 local terms energy: -186.146270 where: bonds (distance) C4'-P energy: -31.825 bonds (distance) P-C4' energy: -35.473 flat angles C4'-P-C4' energy: -34.962 flat angles P-C4'-P energy: -29.561 tors. eta vs tors. theta energy: -54.326 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: 8, replica: 5 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -586.728939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.728939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.167264 (E_RNA) where: Base-Base interactions energy: -420.695 where: short stacking energy: -167.897 Base-Backbone interact. energy: -0.245 local terms energy: -166.228014 where: bonds (distance) C4'-P energy: -28.007 bonds (distance) P-C4' energy: -31.841 flat angles C4'-P-C4' energy: -36.030 flat angles P-C4'-P energy: -19.989 tors. eta vs tors. theta energy: -50.362 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: 1 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -585.966413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.966413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.382842 (E_RNA) where: Base-Base interactions energy: -425.073 where: short stacking energy: -167.040 Base-Backbone interact. energy: -1.555 local terms energy: -159.755038 where: bonds (distance) C4'-P energy: -21.360 bonds (distance) P-C4' energy: -27.178 flat angles C4'-P-C4' energy: -35.397 flat angles P-C4'-P energy: -24.926 tors. eta vs tors. theta energy: -50.894 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -557.538966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.538966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.579719 (E_RNA) where: Base-Base interactions energy: -380.860 where: short stacking energy: -152.156 Base-Backbone interact. energy: 2.040 local terms energy: -179.760112 where: bonds (distance) C4'-P energy: -35.807 bonds (distance) P-C4' energy: -38.012 flat angles C4'-P-C4' energy: -35.474 flat angles P-C4'-P energy: -23.409 tors. eta vs tors. theta energy: -47.058 Dist. restrs. and SS energy: 1.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -712.838354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.838354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.222316 (E_RNA) where: Base-Base interactions energy: -489.528 where: short stacking energy: -217.819 Base-Backbone interact. energy: -1.212 local terms energy: -222.482165 where: bonds (distance) C4'-P energy: -41.351 bonds (distance) P-C4' energy: -39.206 flat angles C4'-P-C4' energy: -40.716 flat angles P-C4'-P energy: -33.944 tors. eta vs tors. theta energy: -67.264 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: 2, replica: 7 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -700.894360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.894360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.111777 (E_RNA) where: Base-Base interactions energy: -497.406 where: short stacking energy: -206.714 Base-Backbone interact. energy: -0.140 local terms energy: -203.565465 where: bonds (distance) C4'-P energy: -35.283 bonds (distance) P-C4' energy: -37.322 flat angles C4'-P-C4' energy: -37.987 flat angles P-C4'-P energy: -35.123 tors. eta vs tors. theta energy: -57.850 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -683.331109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.331109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.920205 (E_RNA) where: Base-Base interactions energy: -473.554 where: short stacking energy: -200.554 Base-Backbone interact. energy: -0.024 local terms energy: -210.341906 where: bonds (distance) C4'-P energy: -37.236 bonds (distance) P-C4' energy: -33.142 flat angles C4'-P-C4' energy: -44.870 flat angles P-C4'-P energy: -30.035 tors. eta vs tors. theta energy: -65.058 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -667.251484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.251484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.590079 (E_RNA) where: Base-Base interactions energy: -476.103 where: short stacking energy: -204.501 Base-Backbone interact. energy: -0.340 local terms energy: -191.147652 where: bonds (distance) C4'-P energy: -30.699 bonds (distance) P-C4' energy: -30.270 flat angles C4'-P-C4' energy: -37.487 flat angles P-C4'-P energy: -30.009 tors. eta vs tors. theta energy: -62.683 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -667.059737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.059737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.588173 (E_RNA) where: Base-Base interactions energy: -453.858 where: short stacking energy: -201.275 Base-Backbone interact. energy: -0.056 local terms energy: -213.674387 where: bonds (distance) C4'-P energy: -35.562 bonds (distance) P-C4' energy: -36.956 flat angles C4'-P-C4' energy: -43.707 flat angles P-C4'-P energy: -35.032 tors. eta vs tors. theta energy: -62.417 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: 188 Temperature: 1.150000 Total energy: -644.227405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.227405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.902533 (E_RNA) where: Base-Base interactions energy: -457.748 where: short stacking energy: -186.057 Base-Backbone interact. energy: -1.067 local terms energy: -186.086699 where: bonds (distance) C4'-P energy: -30.091 bonds (distance) P-C4' energy: -36.574 flat angles C4'-P-C4' energy: -40.163 flat angles P-C4'-P energy: -20.977 tors. eta vs tors. theta energy: -58.283 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: 9 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -622.157863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.157863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.472086 (E_RNA) where: Base-Base interactions energy: -442.094 where: short stacking energy: -184.216 Base-Backbone interact. energy: -0.133 local terms energy: -180.245665 where: bonds (distance) C4'-P energy: -29.977 bonds (distance) P-C4' energy: -30.444 flat angles C4'-P-C4' energy: -36.095 flat angles P-C4'-P energy: -25.722 tors. eta vs tors. theta energy: -58.007 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: 5 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -588.202666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.202666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.698221 (E_RNA) where: Base-Base interactions energy: -408.291 where: short stacking energy: -162.283 Base-Backbone interact. energy: -0.100 local terms energy: -180.307216 where: bonds (distance) C4'-P energy: -29.874 bonds (distance) P-C4' energy: -38.154 flat angles C4'-P-C4' energy: -37.462 flat angles P-C4'-P energy: -24.533 tors. eta vs tors. theta energy: -50.284 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: 188 Temperature: 1.300000 Total energy: -559.727331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.727331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.651476 (E_RNA) where: Base-Base interactions energy: -423.064 where: short stacking energy: -168.133 Base-Backbone interact. energy: -0.257 local terms energy: -137.330732 where: bonds (distance) C4'-P energy: -13.296 bonds (distance) P-C4' energy: -25.730 flat angles C4'-P-C4' energy: -34.384 flat angles P-C4'-P energy: -21.220 tors. eta vs tors. theta energy: -42.700 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: 10, replica: 1 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -536.895263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.895263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.302149 (E_RNA) where: Base-Base interactions energy: -391.937 where: short stacking energy: -155.987 Base-Backbone interact. energy: 0.154 local terms energy: -145.519907 where: bonds (distance) C4'-P energy: -29.022 bonds (distance) P-C4' energy: -30.347 flat angles C4'-P-C4' energy: -25.283 flat angles P-C4'-P energy: -24.304 tors. eta vs tors. theta energy: -36.565 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: 1, replica: 8 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -705.887351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.887351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.152869 (E_RNA) where: Base-Base interactions energy: -486.201 where: short stacking energy: -207.828 Base-Backbone interact. energy: -0.615 local terms energy: -219.336956 where: bonds (distance) C4'-P energy: -42.208 bonds (distance) P-C4' energy: -35.559 flat angles C4'-P-C4' energy: -43.740 flat angles P-C4'-P energy: -29.356 tors. eta vs tors. theta energy: -68.473 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: 6 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -695.514281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.514281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.822675 (E_RNA) where: Base-Base interactions energy: -482.966 where: short stacking energy: -200.603 Base-Backbone interact. energy: 0.080 local terms energy: -212.936753 where: bonds (distance) C4'-P energy: -35.735 bonds (distance) P-C4' energy: -36.901 flat angles C4'-P-C4' energy: -44.081 flat angles P-C4'-P energy: -26.698 tors. eta vs tors. theta energy: -69.522 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -694.159439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.159439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.099922 (E_RNA) where: Base-Base interactions energy: -483.461 where: short stacking energy: -200.331 Base-Backbone interact. energy: -0.673 local terms energy: -210.965978 where: bonds (distance) C4'-P energy: -32.292 bonds (distance) P-C4' energy: -39.924 flat angles C4'-P-C4' energy: -41.338 flat angles P-C4'-P energy: -38.819 tors. eta vs tors. theta energy: -58.594 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: 4, replica: 3 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -663.356269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.356269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.858215 (E_RNA) where: Base-Base interactions energy: -464.989 where: short stacking energy: -201.360 Base-Backbone interact. energy: -0.011 local terms energy: -198.858916 where: bonds (distance) C4'-P energy: -30.401 bonds (distance) P-C4' energy: -30.874 flat angles C4'-P-C4' energy: -43.998 flat angles P-C4'-P energy: -28.602 tors. eta vs tors. theta energy: -64.983 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: 10 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -658.956138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.956138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.925111 (E_RNA) where: Base-Base interactions energy: -465.473 where: short stacking energy: -187.117 Base-Backbone interact. energy: -0.100 local terms energy: -194.352015 where: bonds (distance) C4'-P energy: -34.302 bonds (distance) P-C4' energy: -33.503 flat angles C4'-P-C4' energy: -43.069 flat angles P-C4'-P energy: -24.638 tors. eta vs tors. theta energy: -58.841 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: 6, replica: 2 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -637.846172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.846172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.198688 (E_RNA) where: Base-Base interactions energy: -452.602 where: short stacking energy: -189.059 Base-Backbone interact. energy: -0.278 local terms energy: -185.318991 where: bonds (distance) C4'-P energy: -29.354 bonds (distance) P-C4' energy: -39.067 flat angles C4'-P-C4' energy: -28.648 flat angles P-C4'-P energy: -32.556 tors. eta vs tors. theta energy: -55.694 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: 7, replica: 9 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -611.775714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.775714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.215060 (E_RNA) where: Base-Base interactions energy: -433.435 where: short stacking energy: -179.070 Base-Backbone interact. energy: 1.028 local terms energy: -179.807502 where: bonds (distance) C4'-P energy: -36.465 bonds (distance) P-C4' energy: -21.994 flat angles C4'-P-C4' energy: -36.891 flat angles P-C4'-P energy: -27.517 tors. eta vs tors. theta energy: -56.940 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -564.714355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.714355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.177815 (E_RNA) where: Base-Base interactions energy: -426.299 where: short stacking energy: -167.298 Base-Backbone interact. energy: -0.694 local terms energy: -138.184664 where: bonds (distance) C4'-P energy: -32.039 bonds (distance) P-C4' energy: -4.157 flat angles C4'-P-C4' energy: -30.902 flat angles P-C4'-P energy: -21.797 tors. eta vs tors. theta energy: -49.289 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: 5 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -577.417705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.417705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.517567 (E_RNA) where: Base-Base interactions energy: -423.243 where: short stacking energy: -169.302 Base-Backbone interact. energy: -0.139 local terms energy: -154.136267 where: bonds (distance) C4'-P energy: -28.898 bonds (distance) P-C4' energy: -22.948 flat angles C4'-P-C4' energy: -33.250 flat angles P-C4'-P energy: -22.383 tors. eta vs tors. theta energy: -46.657 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: 10, replica: 1 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -531.633030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.633030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.660926 (E_RNA) where: Base-Base interactions energy: -381.165 where: short stacking energy: -143.477 Base-Backbone interact. energy: -0.210 local terms energy: -151.285820 where: bonds (distance) C4'-P energy: -22.878 bonds (distance) P-C4' energy: -38.668 flat angles C4'-P-C4' energy: -37.104 flat angles P-C4'-P energy: -14.142 tors. eta vs tors. theta energy: -38.495 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: 1, replica: 8 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -709.326249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.326249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.795181 (E_RNA) where: Base-Base interactions energy: -497.855 where: short stacking energy: -222.265 Base-Backbone interact. energy: 0.326 local terms energy: -212.265920 where: bonds (distance) C4'-P energy: -34.157 bonds (distance) P-C4' energy: -37.680 flat angles C4'-P-C4' energy: -44.405 flat angles P-C4'-P energy: -32.261 tors. eta vs tors. theta energy: -63.763 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -695.904849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.904849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.093937 (E_RNA) where: Base-Base interactions energy: -494.888 where: short stacking energy: -207.940 Base-Backbone interact. energy: -0.010 local terms energy: -201.195431 where: bonds (distance) C4'-P energy: -31.417 bonds (distance) P-C4' energy: -35.113 flat angles C4'-P-C4' energy: -44.792 flat angles P-C4'-P energy: -26.364 tors. eta vs tors. theta energy: -63.509 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: 7 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -674.821529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.821529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.154019 (E_RNA) where: Base-Base interactions energy: -480.604 where: short stacking energy: -202.133 Base-Backbone interact. energy: 0.319 local terms energy: -194.869215 where: bonds (distance) C4'-P energy: -30.443 bonds (distance) P-C4' energy: -35.670 flat angles C4'-P-C4' energy: -40.241 flat angles P-C4'-P energy: -25.280 tors. eta vs tors. theta energy: -63.235 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: 3 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -665.251323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.251323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.581661 (E_RNA) where: Base-Base interactions energy: -463.279 where: short stacking energy: -187.240 Base-Backbone interact. energy: -0.002 local terms energy: -202.300176 where: bonds (distance) C4'-P energy: -37.950 bonds (distance) P-C4' energy: -38.632 flat angles C4'-P-C4' energy: -37.261 flat angles P-C4'-P energy: -27.224 tors. eta vs tors. theta energy: -61.234 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: 10 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -651.926807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.926807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.211930 (E_RNA) where: Base-Base interactions energy: -466.044 where: short stacking energy: -194.683 Base-Backbone interact. energy: -0.476 local terms energy: -185.691636 where: bonds (distance) C4'-P energy: -22.768 bonds (distance) P-C4' energy: -41.299 flat angles C4'-P-C4' energy: -32.115 flat angles P-C4'-P energy: -29.738 tors. eta vs tors. theta energy: -59.771 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: 2 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -635.485263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.485263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.933463 (E_RNA) where: Base-Base interactions energy: -444.583 where: short stacking energy: -187.746 Base-Backbone interact. energy: -0.644 local terms energy: -190.706700 where: bonds (distance) C4'-P energy: -34.994 bonds (distance) P-C4' energy: -33.780 flat angles C4'-P-C4' energy: -39.274 flat angles P-C4'-P energy: -27.391 tors. eta vs tors. theta energy: -55.268 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: 7, replica: 9 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -615.463045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.463045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.060260 (E_RNA) where: Base-Base interactions energy: -434.633 where: short stacking energy: -184.573 Base-Backbone interact. energy: -0.243 local terms energy: -181.184557 where: bonds (distance) C4'-P energy: -32.673 bonds (distance) P-C4' energy: -31.734 flat angles C4'-P-C4' energy: -43.882 flat angles P-C4'-P energy: -23.664 tors. eta vs tors. theta energy: -49.232 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -607.635570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.635570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.795814 (E_RNA) where: Base-Base interactions energy: -433.956 where: short stacking energy: -187.798 Base-Backbone interact. energy: -0.421 local terms energy: -174.418891 where: bonds (distance) C4'-P energy: -29.380 bonds (distance) P-C4' energy: -32.011 flat angles C4'-P-C4' energy: -32.333 flat angles P-C4'-P energy: -24.143 tors. eta vs tors. theta energy: -56.552 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: 1 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -572.537906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.537906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.205196 (E_RNA) where: Base-Base interactions energy: -409.917 where: short stacking energy: -171.345 Base-Backbone interact. energy: 0.070 local terms energy: -163.357493 where: bonds (distance) C4'-P energy: -35.076 bonds (distance) P-C4' energy: -29.498 flat angles C4'-P-C4' energy: -28.883 flat angles P-C4'-P energy: -19.233 tors. eta vs tors. theta energy: -50.667 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: 10, replica: 5 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -548.574188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.574188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.270476 (E_RNA) where: Base-Base interactions energy: -392.859 where: short stacking energy: -145.144 Base-Backbone interact. energy: -0.157 local terms energy: -156.254403 where: bonds (distance) C4'-P energy: -23.391 bonds (distance) P-C4' energy: -26.876 flat angles C4'-P-C4' energy: -33.806 flat angles P-C4'-P energy: -23.745 tors. eta vs tors. theta energy: -48.437 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: 8 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -703.969033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.969033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.053565 (E_RNA) where: Base-Base interactions energy: -493.472 where: short stacking energy: -212.097 Base-Backbone interact. energy: -0.033 local terms energy: -210.548773 where: bonds (distance) C4'-P energy: -35.260 bonds (distance) P-C4' energy: -38.965 flat angles C4'-P-C4' energy: -41.742 flat angles P-C4'-P energy: -28.338 tors. eta vs tors. theta energy: -66.243 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: 2, replica: 6 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -689.658708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.658708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.285491 (E_RNA) where: Base-Base interactions energy: -480.455 where: short stacking energy: -205.113 Base-Backbone interact. energy: -0.008 local terms energy: -209.823222 where: bonds (distance) C4'-P energy: -36.558 bonds (distance) P-C4' energy: -31.330 flat angles C4'-P-C4' energy: -43.973 flat angles P-C4'-P energy: -31.474 tors. eta vs tors. theta energy: -66.487 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: 3, replica: 7 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -673.559514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.559514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.817851 (E_RNA) where: Base-Base interactions energy: -470.218 where: short stacking energy: -187.920 Base-Backbone interact. energy: -0.119 local terms energy: -203.480560 where: bonds (distance) C4'-P energy: -37.327 bonds (distance) P-C4' energy: -36.657 flat angles C4'-P-C4' energy: -45.158 flat angles P-C4'-P energy: -25.165 tors. eta vs tors. theta energy: -59.174 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: 4, replica: 3 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -668.889126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.889126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.072076 (E_RNA) where: Base-Base interactions energy: -477.310 where: short stacking energy: -197.208 Base-Backbone interact. energy: -0.118 local terms energy: -191.643543 where: bonds (distance) C4'-P energy: -32.511 bonds (distance) P-C4' energy: -29.688 flat angles C4'-P-C4' energy: -39.633 flat angles P-C4'-P energy: -25.776 tors. eta vs tors. theta energy: -64.035 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: 5, replica: 10 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -666.440094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.440094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.006452 (E_RNA) where: Base-Base interactions energy: -480.843 where: short stacking energy: -199.852 Base-Backbone interact. energy: -0.104 local terms energy: -186.059242 where: bonds (distance) C4'-P energy: -29.309 bonds (distance) P-C4' energy: -29.820 flat angles C4'-P-C4' energy: -37.728 flat angles P-C4'-P energy: -28.487 tors. eta vs tors. theta energy: -60.716 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -635.384086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.384086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.479683 (E_RNA) where: Base-Base interactions energy: -435.129 where: short stacking energy: -180.903 Base-Backbone interact. energy: -0.255 local terms energy: -200.096110 where: bonds (distance) C4'-P energy: -35.265 bonds (distance) P-C4' energy: -38.990 flat angles C4'-P-C4' energy: -43.369 flat angles P-C4'-P energy: -27.604 tors. eta vs tors. theta energy: -54.868 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -619.114854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.114854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.840838 (E_RNA) where: Base-Base interactions energy: -443.090 where: short stacking energy: -176.363 Base-Backbone interact. energy: -1.292 local terms energy: -175.458466 where: bonds (distance) C4'-P energy: -32.780 bonds (distance) P-C4' energy: -25.154 flat angles C4'-P-C4' energy: -35.587 flat angles P-C4'-P energy: -28.935 tors. eta vs tors. theta energy: -53.002 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: 1 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -571.186142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.186142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.118293 (E_RNA) where: Base-Base interactions energy: -423.243 where: short stacking energy: -154.092 Base-Backbone interact. energy: -0.364 local terms energy: -148.511132 where: bonds (distance) C4'-P energy: -34.511 bonds (distance) P-C4' energy: -27.641 flat angles C4'-P-C4' energy: -32.583 flat angles P-C4'-P energy: -14.606 tors. eta vs tors. theta energy: -39.170 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: 9, replica: 4 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -596.058490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.058490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.366944 (E_RNA) where: Base-Base interactions energy: -434.523 where: short stacking energy: -186.589 Base-Backbone interact. energy: -0.554 local terms energy: -162.289770 where: bonds (distance) C4'-P energy: -29.664 bonds (distance) P-C4' energy: -14.105 flat angles C4'-P-C4' energy: -37.002 flat angles P-C4'-P energy: -21.164 tors. eta vs tors. theta energy: -60.355 Dist. restrs. and SS energy: 1.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -568.011699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.011699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.460879 (E_RNA) where: Base-Base interactions energy: -409.356 where: short stacking energy: -160.840 Base-Backbone interact. energy: -0.247 local terms energy: -158.858013 where: bonds (distance) C4'-P energy: -23.350 bonds (distance) P-C4' energy: -31.552 flat angles C4'-P-C4' energy: -34.697 flat angles P-C4'-P energy: -24.640 tors. eta vs tors. theta energy: -44.619 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: 1, replica: 6 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -706.036589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.036589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.207757 (E_RNA) where: Base-Base interactions energy: -488.074 where: short stacking energy: -198.122 Base-Backbone interact. energy: -0.616 local terms energy: -217.517986 where: bonds (distance) C4'-P energy: -40.552 bonds (distance) P-C4' energy: -38.395 flat angles C4'-P-C4' energy: -44.430 flat angles P-C4'-P energy: -31.883 tors. eta vs tors. theta energy: -62.258 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: 8 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -693.607032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.607032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.752589 (E_RNA) where: Base-Base interactions energy: -490.720 where: short stacking energy: -207.093 Base-Backbone interact. energy: -0.117 local terms energy: -202.914902 where: bonds (distance) C4'-P energy: -29.347 bonds (distance) P-C4' energy: -34.843 flat angles C4'-P-C4' energy: -40.598 flat angles P-C4'-P energy: -32.775 tors. eta vs tors. theta energy: -65.352 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: 192 Temperature: 1.000000 Total energy: -685.665564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.665564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.231044 (E_RNA) where: Base-Base interactions energy: -487.214 where: short stacking energy: -198.903 Base-Backbone interact. energy: -0.337 local terms energy: -198.680401 where: bonds (distance) C4'-P energy: -31.409 bonds (distance) P-C4' energy: -39.326 flat angles C4'-P-C4' energy: -39.770 flat angles P-C4'-P energy: -29.503 tors. eta vs tors. theta energy: -58.673 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -681.200518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.200518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.885453 (E_RNA) where: Base-Base interactions energy: -479.109 where: short stacking energy: -196.866 Base-Backbone interact. energy: -0.025 local terms energy: -202.751729 where: bonds (distance) C4'-P energy: -31.956 bonds (distance) P-C4' energy: -39.167 flat angles C4'-P-C4' energy: -39.838 flat angles P-C4'-P energy: -33.751 tors. eta vs tors. theta energy: -58.039 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: 192 Temperature: 1.100000 Total energy: -642.396556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.396556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.545585 (E_RNA) where: Base-Base interactions energy: -460.415 where: short stacking energy: -189.760 Base-Backbone interact. energy: -0.015 local terms energy: -182.115490 where: bonds (distance) C4'-P energy: -28.393 bonds (distance) P-C4' energy: -37.059 flat angles C4'-P-C4' energy: -36.670 flat angles P-C4'-P energy: -24.258 tors. eta vs tors. theta energy: -55.735 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: 6, replica: 10 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -663.306073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.306073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.485275 (E_RNA) where: Base-Base interactions energy: -471.388 where: short stacking energy: -197.788 Base-Backbone interact. energy: -0.026 local terms energy: -192.071740 where: bonds (distance) C4'-P energy: -31.176 bonds (distance) P-C4' energy: -32.059 flat angles C4'-P-C4' energy: -43.171 flat angles P-C4'-P energy: -26.246 tors. eta vs tors. theta energy: -59.420 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: 9 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -627.487904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.487904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.840831 (E_RNA) where: Base-Base interactions energy: -437.735 where: short stacking energy: -182.551 Base-Backbone interact. energy: -0.206 local terms energy: -189.899169 where: bonds (distance) C4'-P energy: -37.392 bonds (distance) P-C4' energy: -35.221 flat angles C4'-P-C4' energy: -39.639 flat angles P-C4'-P energy: -22.175 tors. eta vs tors. theta energy: -55.472 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -560.885575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.885575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.385969 (E_RNA) where: Base-Base interactions energy: -386.239 where: short stacking energy: -152.727 Base-Backbone interact. energy: -0.248 local terms energy: -174.899292 where: bonds (distance) C4'-P energy: -29.251 bonds (distance) P-C4' energy: -35.189 flat angles C4'-P-C4' energy: -38.205 flat angles P-C4'-P energy: -26.379 tors. eta vs tors. theta energy: -45.876 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -595.598315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.598315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.203319 (E_RNA) where: Base-Base interactions energy: -428.823 where: short stacking energy: -170.487 Base-Backbone interact. energy: -0.421 local terms energy: -166.959327 where: bonds (distance) C4'-P energy: -26.948 bonds (distance) P-C4' energy: -31.858 flat angles C4'-P-C4' energy: -35.817 flat angles P-C4'-P energy: -22.289 tors. eta vs tors. theta energy: -50.047 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: 5 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -559.848998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.848998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.636197 (E_RNA) where: Base-Base interactions energy: -400.659 where: short stacking energy: -164.128 Base-Backbone interact. energy: -0.126 local terms energy: -159.850833 where: bonds (distance) C4'-P energy: -19.241 bonds (distance) P-C4' energy: -34.506 flat angles C4'-P-C4' energy: -39.529 flat angles P-C4'-P energy: -18.539 tors. eta vs tors. theta energy: -48.035 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: 1, replica: 6 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -711.282244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.282244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.961440 (E_RNA) where: Base-Base interactions energy: -502.882 where: short stacking energy: -214.758 Base-Backbone interact. energy: -0.134 local terms energy: -208.944783 where: bonds (distance) C4'-P energy: -32.448 bonds (distance) P-C4' energy: -39.387 flat angles C4'-P-C4' energy: -44.352 flat angles P-C4'-P energy: -28.028 tors. eta vs tors. theta energy: -64.730 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: 7 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -702.977208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.977208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.346560 (E_RNA) where: Base-Base interactions energy: -493.544 where: short stacking energy: -213.425 Base-Backbone interact. energy: -0.950 local terms energy: -208.853110 where: bonds (distance) C4'-P energy: -38.591 bonds (distance) P-C4' energy: -33.577 flat angles C4'-P-C4' energy: -40.653 flat angles P-C4'-P energy: -30.867 tors. eta vs tors. theta energy: -65.165 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: 8 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -670.078474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.078474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.837945 (E_RNA) where: Base-Base interactions energy: -473.855 where: short stacking energy: -191.299 Base-Backbone interact. energy: -0.525 local terms energy: -196.458358 where: bonds (distance) C4'-P energy: -30.892 bonds (distance) P-C4' energy: -31.222 flat angles C4'-P-C4' energy: -40.798 flat angles P-C4'-P energy: -31.991 tors. eta vs tors. theta energy: -61.555 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: 4, replica: 3 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -679.460322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.460322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.091292 (E_RNA) where: Base-Base interactions energy: -486.079 where: short stacking energy: -201.499 Base-Backbone interact. energy: -0.266 local terms energy: -193.746535 where: bonds (distance) C4'-P energy: -35.035 bonds (distance) P-C4' energy: -35.311 flat angles C4'-P-C4' energy: -39.535 flat angles P-C4'-P energy: -24.627 tors. eta vs tors. theta energy: -59.240 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: 5, replica: 2 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -647.846472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.846472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.745263 (E_RNA) where: Base-Base interactions energy: -451.557 where: short stacking energy: -185.272 Base-Backbone interact. energy: 0.223 local terms energy: -197.411508 where: bonds (distance) C4'-P energy: -26.604 bonds (distance) P-C4' energy: -36.200 flat angles C4'-P-C4' energy: -43.664 flat angles P-C4'-P energy: -33.326 tors. eta vs tors. theta energy: -57.619 Dist. restrs. and SS energy: 0.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -638.910865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.910865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.239838 (E_RNA) where: Base-Base interactions energy: -447.911 where: short stacking energy: -186.277 Base-Backbone interact. energy: 0.050 local terms energy: -191.379078 where: bonds (distance) C4'-P energy: -36.066 bonds (distance) P-C4' energy: -27.797 flat angles C4'-P-C4' energy: -39.891 flat angles P-C4'-P energy: -33.252 tors. eta vs tors. theta energy: -54.373 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -634.912287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.912287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.017224 (E_RNA) where: Base-Base interactions energy: -455.954 where: short stacking energy: -188.247 Base-Backbone interact. energy: 0.047 local terms energy: -179.110046 where: bonds (distance) C4'-P energy: -24.917 bonds (distance) P-C4' energy: -28.145 flat angles C4'-P-C4' energy: -37.943 flat angles P-C4'-P energy: -28.777 tors. eta vs tors. theta energy: -59.327 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: 193 Temperature: 1.250000 Total energy: -606.403591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.403591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.702059 (E_RNA) where: Base-Base interactions energy: -431.277 where: short stacking energy: -172.234 Base-Backbone interact. energy: -0.378 local terms energy: -175.047254 where: bonds (distance) C4'-P energy: -31.547 bonds (distance) P-C4' energy: -24.435 flat angles C4'-P-C4' energy: -38.142 flat angles P-C4'-P energy: -26.068 tors. eta vs tors. theta energy: -54.856 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: 1 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -546.751262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.751262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.208053 (E_RNA) where: Base-Base interactions energy: -377.194 where: short stacking energy: -142.588 Base-Backbone interact. energy: 0.364 local terms energy: -170.377906 where: bonds (distance) C4'-P energy: -37.460 bonds (distance) P-C4' energy: -32.888 flat angles C4'-P-C4' energy: -38.898 flat angles P-C4'-P energy: -23.015 tors. eta vs tors. theta energy: -38.117 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: 5 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -568.322202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.322202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.753964 (E_RNA) where: Base-Base interactions energy: -404.296 where: short stacking energy: -165.799 Base-Backbone interact. energy: -0.078 local terms energy: -164.379664 where: bonds (distance) C4'-P energy: -28.876 bonds (distance) P-C4' energy: -33.788 flat angles C4'-P-C4' energy: -34.869 flat angles P-C4'-P energy: -19.488 tors. eta vs tors. theta energy: -47.359 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: 1, replica: 7 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -706.020462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.020462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.148242 (E_RNA) where: Base-Base interactions energy: -495.116 where: short stacking energy: -204.390 Base-Backbone interact. energy: 1.042 local terms energy: -212.074194 where: bonds (distance) C4'-P energy: -42.603 bonds (distance) P-C4' energy: -36.757 flat angles C4'-P-C4' energy: -42.403 flat angles P-C4'-P energy: -28.580 tors. eta vs tors. theta energy: -61.732 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: 6 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -688.767175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.767175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.975426 (E_RNA) where: Base-Base interactions energy: -478.566 where: short stacking energy: -198.654 Base-Backbone interact. energy: -0.343 local terms energy: -210.066301 where: bonds (distance) C4'-P energy: -37.130 bonds (distance) P-C4' energy: -43.924 flat angles C4'-P-C4' energy: -44.456 flat angles P-C4'-P energy: -24.263 tors. eta vs tors. theta energy: -60.294 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: 3 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -675.481814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.481814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.106405 (E_RNA) where: Base-Base interactions energy: -486.205 where: short stacking energy: -200.573 Base-Backbone interact. energy: -0.138 local terms energy: -189.763148 where: bonds (distance) C4'-P energy: -38.623 bonds (distance) P-C4' energy: -26.501 flat angles C4'-P-C4' energy: -34.156 flat angles P-C4'-P energy: -28.568 tors. eta vs tors. theta energy: -61.915 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: 4, replica: 8 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -665.894044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.894044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.120494 (E_RNA) where: Base-Base interactions energy: -479.145 where: short stacking energy: -190.950 Base-Backbone interact. energy: -0.461 local terms energy: -186.514257 where: bonds (distance) C4'-P energy: -32.293 bonds (distance) P-C4' energy: -30.157 flat angles C4'-P-C4' energy: -35.748 flat angles P-C4'-P energy: -25.893 tors. eta vs tors. theta energy: -62.424 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: 5, replica: 2 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -650.577106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.577106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.774255 (E_RNA) where: Base-Base interactions energy: -464.723 where: short stacking energy: -185.399 Base-Backbone interact. energy: 0.215 local terms energy: -186.266443 where: bonds (distance) C4'-P energy: -29.870 bonds (distance) P-C4' energy: -26.284 flat angles C4'-P-C4' energy: -39.488 flat angles P-C4'-P energy: -27.962 tors. eta vs tors. theta energy: -62.662 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: 9 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -634.904878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.904878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.219108 (E_RNA) where: Base-Base interactions energy: -450.724 where: short stacking energy: -181.013 Base-Backbone interact. energy: -0.080 local terms energy: -184.415077 where: bonds (distance) C4'-P energy: -33.462 bonds (distance) P-C4' energy: -31.983 flat angles C4'-P-C4' energy: -41.193 flat angles P-C4'-P energy: -22.949 tors. eta vs tors. theta energy: -54.828 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: 4 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -632.431876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.431876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.066511 (E_RNA) where: Base-Base interactions energy: -434.288 where: short stacking energy: -183.596 Base-Backbone interact. energy: -0.400 local terms energy: -198.378038 where: bonds (distance) C4'-P energy: -34.264 bonds (distance) P-C4' energy: -42.168 flat angles C4'-P-C4' energy: -40.142 flat angles P-C4'-P energy: -31.221 tors. eta vs tors. theta energy: -50.583 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: 8, replica: 10 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -582.444997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.444997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.923644 (E_RNA) where: Base-Base interactions energy: -417.633 where: short stacking energy: -177.253 Base-Backbone interact. energy: -0.832 local terms energy: -164.458522 where: bonds (distance) C4'-P energy: -33.111 bonds (distance) P-C4' energy: -26.428 flat angles C4'-P-C4' energy: -38.784 flat angles P-C4'-P energy: -20.945 tors. eta vs tors. theta energy: -45.191 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: 9, replica: 5 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -569.183960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.183960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.534187 (E_RNA) where: Base-Base interactions energy: -421.057 where: short stacking energy: -164.658 Base-Backbone interact. energy: -0.064 local terms energy: -148.412945 where: bonds (distance) C4'-P energy: -27.535 bonds (distance) P-C4' energy: -14.479 flat angles C4'-P-C4' energy: -35.715 flat angles P-C4'-P energy: -22.575 tors. eta vs tors. theta energy: -48.109 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: 10, replica: 1 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -548.194587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.194587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.550594 (E_RNA) where: Base-Base interactions energy: -381.775 where: short stacking energy: -145.939 Base-Backbone interact. energy: -0.689 local terms energy: -166.086643 where: bonds (distance) C4'-P energy: -28.160 bonds (distance) P-C4' energy: -38.357 flat angles C4'-P-C4' energy: -31.974 flat angles P-C4'-P energy: -24.738 tors. eta vs tors. theta energy: -42.859 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: 1, replica: 7 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -716.022265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.022265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.302827 (E_RNA) where: Base-Base interactions energy: -503.564 where: short stacking energy: -209.925 Base-Backbone interact. energy: -0.095 local terms energy: -212.644262 where: bonds (distance) C4'-P energy: -40.372 bonds (distance) P-C4' energy: -31.495 flat angles C4'-P-C4' energy: -45.650 flat angles P-C4'-P energy: -26.344 tors. eta vs tors. theta energy: -68.784 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -685.021776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.021776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.715497 (E_RNA) where: Base-Base interactions energy: -484.363 where: short stacking energy: -207.996 Base-Backbone interact. energy: -0.141 local terms energy: -201.211460 where: bonds (distance) C4'-P energy: -27.705 bonds (distance) P-C4' energy: -38.777 flat angles C4'-P-C4' energy: -42.378 flat angles P-C4'-P energy: -31.205 tors. eta vs tors. theta energy: -61.147 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -685.649800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.649800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.948032 (E_RNA) where: Base-Base interactions energy: -481.574 where: short stacking energy: -197.693 Base-Backbone interact. energy: -0.003 local terms energy: -204.370333 where: bonds (distance) C4'-P energy: -29.414 bonds (distance) P-C4' energy: -38.833 flat angles C4'-P-C4' energy: -42.286 flat angles P-C4'-P energy: -29.021 tors. eta vs tors. theta energy: -64.816 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: 195 Temperature: 1.050000 Total energy: -669.176626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.176626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.384278 (E_RNA) where: Base-Base interactions energy: -474.554 where: short stacking energy: -198.695 Base-Backbone interact. energy: -0.676 local terms energy: -194.154339 where: bonds (distance) C4'-P energy: -34.296 bonds (distance) P-C4' energy: -38.081 flat angles C4'-P-C4' energy: -34.707 flat angles P-C4'-P energy: -26.422 tors. eta vs tors. theta energy: -60.647 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: 5, replica: 8 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -666.786989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.786989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.176324 (E_RNA) where: Base-Base interactions energy: -477.238 where: short stacking energy: -194.822 Base-Backbone interact. energy: -1.317 local terms energy: -188.621279 where: bonds (distance) C4'-P energy: -29.156 bonds (distance) P-C4' energy: -28.095 flat angles C4'-P-C4' energy: -37.210 flat angles P-C4'-P energy: -32.444 tors. eta vs tors. theta energy: -61.715 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: 195 Temperature: 1.150000 Total energy: -630.480803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.480803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.816705 (E_RNA) where: Base-Base interactions energy: -442.901 where: short stacking energy: -178.743 Base-Backbone interact. energy: -0.059 local terms energy: -187.857577 where: bonds (distance) C4'-P energy: -31.841 bonds (distance) P-C4' energy: -34.776 flat angles C4'-P-C4' energy: -39.010 flat angles P-C4'-P energy: -23.616 tors. eta vs tors. theta energy: -58.615 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: 9 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -617.996962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.996962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.574225 (E_RNA) where: Base-Base interactions energy: -454.125 where: short stacking energy: -178.876 Base-Backbone interact. energy: -0.188 local terms energy: -164.260800 where: bonds (distance) C4'-P energy: -27.017 bonds (distance) P-C4' energy: -26.041 flat angles C4'-P-C4' energy: -35.463 flat angles P-C4'-P energy: -21.566 tors. eta vs tors. theta energy: -54.174 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: 5 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -563.470536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.470536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.434498 (E_RNA) where: Base-Base interactions energy: -406.573 where: short stacking energy: -173.932 Base-Backbone interact. energy: -0.369 local terms energy: -157.492624 where: bonds (distance) C4'-P energy: -27.472 bonds (distance) P-C4' energy: -34.579 flat angles C4'-P-C4' energy: -30.865 flat angles P-C4'-P energy: -16.313 tors. eta vs tors. theta energy: -48.264 Dist. restrs. and SS energy: 0.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -587.122616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.122616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.801254 (E_RNA) where: Base-Base interactions energy: -413.054 where: short stacking energy: -171.308 Base-Backbone interact. energy: -0.414 local terms energy: -175.333290 where: bonds (distance) C4'-P energy: -36.101 bonds (distance) P-C4' energy: -30.050 flat angles C4'-P-C4' energy: -34.264 flat angles P-C4'-P energy: -28.657 tors. eta vs tors. theta energy: -46.261 Dist. restrs. and SS energy: 1.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -551.426737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.426737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.810354 (E_RNA) where: Base-Base interactions energy: -391.506 where: short stacking energy: -156.111 Base-Backbone interact. energy: -0.021 local terms energy: -160.282659 where: bonds (distance) C4'-P energy: -32.792 bonds (distance) P-C4' energy: -19.130 flat angles C4'-P-C4' energy: -37.323 flat angles P-C4'-P energy: -23.867 tors. eta vs tors. theta energy: -47.171 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: 1, replica: 7 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -712.646274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.646274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.732615 (E_RNA) where: Base-Base interactions energy: -500.656 where: short stacking energy: -207.503 Base-Backbone interact. energy: -0.225 local terms energy: -211.851120 where: bonds (distance) C4'-P energy: -38.641 bonds (distance) P-C4' energy: -37.475 flat angles C4'-P-C4' energy: -43.372 flat angles P-C4'-P energy: -28.478 tors. eta vs tors. theta energy: -63.885 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: 2, replica: 6 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -687.047258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.047258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.179618 (E_RNA) where: Base-Base interactions energy: -492.586 where: short stacking energy: -214.883 Base-Backbone interact. energy: -0.005 local terms energy: -194.588441 where: bonds (distance) C4'-P energy: -33.771 bonds (distance) P-C4' energy: -34.932 flat angles C4'-P-C4' energy: -38.066 flat angles P-C4'-P energy: -23.141 tors. eta vs tors. theta energy: -64.678 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: 3 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -683.142104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.142104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.225100 (E_RNA) where: Base-Base interactions energy: -477.616 where: short stacking energy: -194.460 Base-Backbone interact. energy: -0.131 local terms energy: -205.477421 where: bonds (distance) C4'-P energy: -35.004 bonds (distance) P-C4' energy: -38.086 flat angles C4'-P-C4' energy: -44.610 flat angles P-C4'-P energy: -29.280 tors. eta vs tors. theta energy: -58.498 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: 2 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -674.942162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.942162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.935289 (E_RNA) where: Base-Base interactions energy: -480.721 where: short stacking energy: -194.631 Base-Backbone interact. energy: -0.312 local terms energy: -194.901952 where: bonds (distance) C4'-P energy: -43.413 bonds (distance) P-C4' energy: -33.563 flat angles C4'-P-C4' energy: -36.372 flat angles P-C4'-P energy: -23.994 tors. eta vs tors. theta energy: -57.560 Dist. restrs. and SS energy: 0.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -652.287739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.287739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.549986 (E_RNA) where: Base-Base interactions energy: -450.414 where: short stacking energy: -179.387 Base-Backbone interact. energy: -0.105 local terms energy: -202.030392 where: bonds (distance) C4'-P energy: -40.623 bonds (distance) P-C4' energy: -30.898 flat angles C4'-P-C4' energy: -45.703 flat angles P-C4'-P energy: -25.491 tors. eta vs tors. theta energy: -59.315 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: 4 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -637.012029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.012029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.212978 (E_RNA) where: Base-Base interactions energy: -452.401 where: short stacking energy: -194.349 Base-Backbone interact. energy: -0.026 local terms energy: -184.786766 where: bonds (distance) C4'-P energy: -29.831 bonds (distance) P-C4' energy: -32.739 flat angles C4'-P-C4' energy: -28.013 flat angles P-C4'-P energy: -30.532 tors. eta vs tors. theta energy: -63.672 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: 7, replica: 9 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -616.771019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.771019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.803554 (E_RNA) where: Base-Base interactions energy: -442.729 where: short stacking energy: -175.997 Base-Backbone interact. energy: -0.142 local terms energy: -174.932821 where: bonds (distance) C4'-P energy: -28.874 bonds (distance) P-C4' energy: -33.818 flat angles C4'-P-C4' energy: -39.444 flat angles P-C4'-P energy: -21.273 tors. eta vs tors. theta energy: -51.524 Dist. restrs. and SS energy: 1.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -558.303876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.303876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.583760 (E_RNA) where: Base-Base interactions energy: -404.431 where: short stacking energy: -157.332 Base-Backbone interact. energy: 0.115 local terms energy: -154.267553 where: bonds (distance) C4'-P energy: -35.436 bonds (distance) P-C4' energy: -31.163 flat angles C4'-P-C4' energy: -33.519 flat angles P-C4'-P energy: -14.597 tors. eta vs tors. theta energy: -39.552 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -578.843893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.843893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.349704 (E_RNA) where: Base-Base interactions energy: -413.156 where: short stacking energy: -154.831 Base-Backbone interact. energy: 0.200 local terms energy: -167.393573 where: bonds (distance) C4'-P energy: -26.651 bonds (distance) P-C4' energy: -37.296 flat angles C4'-P-C4' energy: -28.082 flat angles P-C4'-P energy: -24.350 tors. eta vs tors. theta energy: -51.013 Dist. restrs. and SS energy: 1.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -539.127565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.127565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.422985 (E_RNA) where: Base-Base interactions energy: -388.086 where: short stacking energy: -152.480 Base-Backbone interact. energy: -0.369 local terms energy: -150.968181 where: bonds (distance) C4'-P energy: -26.717 bonds (distance) P-C4' energy: -33.389 flat angles C4'-P-C4' energy: -34.543 flat angles P-C4'-P energy: -13.405 tors. eta vs tors. theta energy: -42.915 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: 7 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -714.168255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.168255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.862736 (E_RNA) where: Base-Base interactions energy: -496.840 where: short stacking energy: -205.086 Base-Backbone interact. energy: 0.275 local terms energy: -218.297227 where: bonds (distance) C4'-P energy: -41.023 bonds (distance) P-C4' energy: -35.583 flat angles C4'-P-C4' energy: -45.751 flat angles P-C4'-P energy: -33.292 tors. eta vs tors. theta energy: -62.648 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: 6 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -692.135751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.135751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.232201 (E_RNA) where: Base-Base interactions energy: -488.541 where: short stacking energy: -207.514 Base-Backbone interact. energy: 0.650 local terms energy: -204.341504 where: bonds (distance) C4'-P energy: -37.426 bonds (distance) P-C4' energy: -37.008 flat angles C4'-P-C4' energy: -41.374 flat angles P-C4'-P energy: -26.130 tors. eta vs tors. theta energy: -62.403 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: 3 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -687.434767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.434767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.202302 (E_RNA) where: Base-Base interactions energy: -478.528 where: short stacking energy: -197.208 Base-Backbone interact. energy: -0.036 local terms energy: -209.638203 where: bonds (distance) C4'-P energy: -36.964 bonds (distance) P-C4' energy: -36.574 flat angles C4'-P-C4' energy: -43.780 flat angles P-C4'-P energy: -30.823 tors. eta vs tors. theta energy: -61.497 Dist. restrs. and SS energy: 0.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -667.602981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.602981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.064620 (E_RNA) where: Base-Base interactions energy: -466.085 where: short stacking energy: -189.989 Base-Backbone interact. energy: -0.225 local terms energy: -201.754580 where: bonds (distance) C4'-P energy: -34.609 bonds (distance) P-C4' energy: -28.286 flat angles C4'-P-C4' energy: -43.342 flat angles P-C4'-P energy: -34.849 tors. eta vs tors. theta energy: -60.669 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -649.754291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.754291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.698245 (E_RNA) where: Base-Base interactions energy: -462.943 where: short stacking energy: -195.416 Base-Backbone interact. energy: -0.536 local terms energy: -188.219046 where: bonds (distance) C4'-P energy: -34.812 bonds (distance) P-C4' energy: -30.047 flat angles C4'-P-C4' energy: -37.549 flat angles P-C4'-P energy: -25.730 tors. eta vs tors. theta energy: -60.081 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: 6, replica: 4 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -647.381188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.381188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.723165 (E_RNA) where: Base-Base interactions energy: -463.258 where: short stacking energy: -185.837 Base-Backbone interact. energy: -0.203 local terms energy: -184.262266 where: bonds (distance) C4'-P energy: -31.200 bonds (distance) P-C4' energy: -35.623 flat angles C4'-P-C4' energy: -38.841 flat angles P-C4'-P energy: -24.287 tors. eta vs tors. theta energy: -54.311 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: 7, replica: 9 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -635.702695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.702695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.998614 (E_RNA) where: Base-Base interactions energy: -434.482 where: short stacking energy: -179.957 Base-Backbone interact. energy: -0.180 local terms energy: -201.336056 where: bonds (distance) C4'-P energy: -28.609 bonds (distance) P-C4' energy: -37.423 flat angles C4'-P-C4' energy: -45.090 flat angles P-C4'-P energy: -30.072 tors. eta vs tors. theta energy: -60.141 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: 8, replica: 10 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -588.861985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.861985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.166835 (E_RNA) where: Base-Base interactions energy: -417.863 where: short stacking energy: -172.308 Base-Backbone interact. energy: -0.389 local terms energy: -170.914170 where: bonds (distance) C4'-P energy: -34.395 bonds (distance) P-C4' energy: -28.202 flat angles C4'-P-C4' energy: -36.373 flat angles P-C4'-P energy: -22.407 tors. eta vs tors. theta energy: -49.537 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: 5 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -529.107344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.107344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.103579 (E_RNA) where: Base-Base interactions energy: -372.953 where: short stacking energy: -137.455 Base-Backbone interact. energy: -0.690 local terms energy: -156.460926 where: bonds (distance) C4'-P energy: -33.661 bonds (distance) P-C4' energy: -26.424 flat angles C4'-P-C4' energy: -39.303 flat angles P-C4'-P energy: -22.812 tors. eta vs tors. theta energy: -34.261 Dist. restrs. and SS energy: 0.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -560.816169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.816169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.965952 (E_RNA) where: Base-Base interactions energy: -403.378 where: short stacking energy: -146.123 Base-Backbone interact. energy: -0.005 local terms energy: -157.582954 where: bonds (distance) C4'-P energy: -33.459 bonds (distance) P-C4' energy: -27.305 flat angles C4'-P-C4' energy: -34.328 flat angles P-C4'-P energy: -14.152 tors. eta vs tors. theta energy: -48.339 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: 1, replica: 6 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -695.251375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.251375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.333239 (E_RNA) where: Base-Base interactions energy: -485.221 where: short stacking energy: -207.339 Base-Backbone interact. energy: -0.751 local terms energy: -209.362227 where: bonds (distance) C4'-P energy: -33.538 bonds (distance) P-C4' energy: -36.199 flat angles C4'-P-C4' energy: -43.897 flat angles P-C4'-P energy: -32.125 tors. eta vs tors. theta energy: -63.603 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -699.757893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.757893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.379633 (E_RNA) where: Base-Base interactions energy: -495.913 where: short stacking energy: -197.943 Base-Backbone interact. energy: -0.268 local terms energy: -205.199136 where: bonds (distance) C4'-P energy: -36.533 bonds (distance) P-C4' energy: -40.815 flat angles C4'-P-C4' energy: -42.120 flat angles P-C4'-P energy: -23.205 tors. eta vs tors. theta energy: -62.525 Dist. restrs. and SS energy: 1.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -685.925281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.925281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.853884 (E_RNA) where: Base-Base interactions energy: -488.382 where: short stacking energy: -202.939 Base-Backbone interact. energy: -0.090 local terms energy: -198.382504 where: bonds (distance) C4'-P energy: -33.291 bonds (distance) P-C4' energy: -35.276 flat angles C4'-P-C4' energy: -42.546 flat angles P-C4'-P energy: -27.210 tors. eta vs tors. theta energy: -60.060 Dist. restrs. and SS energy: 0.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -677.273330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.273330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.604274 (E_RNA) where: Base-Base interactions energy: -473.415 where: short stacking energy: -196.758 Base-Backbone interact. energy: 0.557 local terms energy: -204.746463 where: bonds (distance) C4'-P energy: -36.810 bonds (distance) P-C4' energy: -38.854 flat angles C4'-P-C4' energy: -37.804 flat angles P-C4'-P energy: -26.442 tors. eta vs tors. theta energy: -64.837 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: 198 Temperature: 1.100000 Total energy: -674.902768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.902768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.985093 (E_RNA) where: Base-Base interactions energy: -479.278 where: short stacking energy: -192.665 Base-Backbone interact. energy: -0.830 local terms energy: -194.877065 where: bonds (distance) C4'-P energy: -28.608 bonds (distance) P-C4' energy: -37.289 flat angles C4'-P-C4' energy: -40.713 flat angles P-C4'-P energy: -30.675 tors. eta vs tors. theta energy: -57.592 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: 4 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -622.902384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.902384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.130401 (E_RNA) where: Base-Base interactions energy: -435.641 where: short stacking energy: -176.709 Base-Backbone interact. energy: -0.343 local terms energy: -187.146329 where: bonds (distance) C4'-P energy: -37.015 bonds (distance) P-C4' energy: -25.221 flat angles C4'-P-C4' energy: -38.467 flat angles P-C4'-P energy: -29.570 tors. eta vs tors. theta energy: -56.875 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: 10 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -605.249272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.249272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.442629 (E_RNA) where: Base-Base interactions energy: -434.938 where: short stacking energy: -169.103 Base-Backbone interact. energy: -0.343 local terms energy: -170.162317 where: bonds (distance) C4'-P energy: -31.286 bonds (distance) P-C4' energy: -24.670 flat angles C4'-P-C4' energy: -34.603 flat angles P-C4'-P energy: -31.503 tors. eta vs tors. theta energy: -48.100 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: 9 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -619.484532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.484532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.638671 (E_RNA) where: Base-Base interactions energy: -436.297 where: short stacking energy: -180.471 Base-Backbone interact. energy: -0.097 local terms energy: -184.245521 where: bonds (distance) C4'-P energy: -32.265 bonds (distance) P-C4' energy: -26.267 flat angles C4'-P-C4' energy: -42.449 flat angles P-C4'-P energy: -28.588 tors. eta vs tors. theta energy: -54.677 Dist. restrs. and SS energy: 1.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -554.656976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.656976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.992595 (E_RNA) where: Base-Base interactions energy: -393.634 where: short stacking energy: -145.255 Base-Backbone interact. energy: -0.220 local terms energy: -162.138247 where: bonds (distance) C4'-P energy: -31.689 bonds (distance) P-C4' energy: -30.839 flat angles C4'-P-C4' energy: -35.921 flat angles P-C4'-P energy: -22.579 tors. eta vs tors. theta energy: -41.111 Dist. restrs. and SS energy: 1.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -526.655237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.655237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.843191 (E_RNA) where: Base-Base interactions energy: -364.614 where: short stacking energy: -138.234 Base-Backbone interact. energy: -0.554 local terms energy: -161.675353 where: bonds (distance) C4'-P energy: -33.228 bonds (distance) P-C4' energy: -33.487 flat angles C4'-P-C4' energy: -36.792 flat angles P-C4'-P energy: -20.050 tors. eta vs tors. theta energy: -38.119 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -726.030553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.030553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.396479 (E_RNA) where: Base-Base interactions energy: -511.181 where: short stacking energy: -219.567 Base-Backbone interact. energy: -0.006 local terms energy: -215.209599 where: bonds (distance) C4'-P energy: -39.435 bonds (distance) P-C4' energy: -38.351 flat angles C4'-P-C4' energy: -45.283 flat angles P-C4'-P energy: -26.142 tors. eta vs tors. theta energy: -65.998 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: 8 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -695.539802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.539802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.835279 (E_RNA) where: Base-Base interactions energy: -490.919 where: short stacking energy: -206.895 Base-Backbone interact. energy: -0.059 local terms energy: -204.857211 where: bonds (distance) C4'-P energy: -34.164 bonds (distance) P-C4' energy: -36.317 flat angles C4'-P-C4' energy: -38.954 flat angles P-C4'-P energy: -33.923 tors. eta vs tors. theta energy: -61.499 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: 199 Temperature: 1.000000 Total energy: -681.224025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.224025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.602260 (E_RNA) where: Base-Base interactions energy: -485.246 where: short stacking energy: -192.826 Base-Backbone interact. energy: -0.073 local terms energy: -196.283680 where: bonds (distance) C4'-P energy: -36.154 bonds (distance) P-C4' energy: -33.931 flat angles C4'-P-C4' energy: -40.918 flat angles P-C4'-P energy: -30.239 tors. eta vs tors. theta energy: -55.043 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -668.619412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.619412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.132389 (E_RNA) where: Base-Base interactions energy: -477.566 where: short stacking energy: -192.874 Base-Backbone interact. energy: -0.007 local terms energy: -191.559916 where: bonds (distance) C4'-P energy: -32.729 bonds (distance) P-C4' energy: -30.001 flat angles C4'-P-C4' energy: -41.018 flat angles P-C4'-P energy: -27.996 tors. eta vs tors. theta energy: -59.816 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -648.771309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.771309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.242927 (E_RNA) where: Base-Base interactions energy: -464.482 where: short stacking energy: -193.721 Base-Backbone interact. energy: -0.906 local terms energy: -183.854551 where: bonds (distance) C4'-P energy: -26.637 bonds (distance) P-C4' energy: -37.413 flat angles C4'-P-C4' energy: -34.901 flat angles P-C4'-P energy: -28.572 tors. eta vs tors. theta energy: -56.332 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -627.831455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.831455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.013685 (E_RNA) where: Base-Base interactions energy: -447.917 where: short stacking energy: -184.993 Base-Backbone interact. energy: -0.083 local terms energy: -180.013244 where: bonds (distance) C4'-P energy: -33.852 bonds (distance) P-C4' energy: -28.271 flat angles C4'-P-C4' energy: -40.911 flat angles P-C4'-P energy: -24.634 tors. eta vs tors. theta energy: -52.345 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: 10 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -608.866523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.866523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.066017 (E_RNA) where: Base-Base interactions energy: -436.756 where: short stacking energy: -172.875 Base-Backbone interact. energy: -0.759 local terms energy: -171.551051 where: bonds (distance) C4'-P energy: -19.596 bonds (distance) P-C4' energy: -36.316 flat angles C4'-P-C4' energy: -39.519 flat angles P-C4'-P energy: -21.873 tors. eta vs tors. theta energy: -54.247 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: 1 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -593.677259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.677259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.034440 (E_RNA) where: Base-Base interactions energy: -411.155 where: short stacking energy: -173.354 Base-Backbone interact. energy: -0.050 local terms energy: -182.829282 where: bonds (distance) C4'-P energy: -30.881 bonds (distance) P-C4' energy: -35.087 flat angles C4'-P-C4' energy: -35.810 flat angles P-C4'-P energy: -25.785 tors. eta vs tors. theta energy: -55.267 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: 9, replica: 9 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -586.323394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.323394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.970543 (E_RNA) where: Base-Base interactions energy: -414.677 where: short stacking energy: -161.972 Base-Backbone interact. energy: -0.564 local terms energy: -171.729210 where: bonds (distance) C4'-P energy: -32.058 bonds (distance) P-C4' energy: -19.948 flat angles C4'-P-C4' energy: -37.782 flat angles P-C4'-P energy: -23.566 tors. eta vs tors. theta energy: -58.375 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: 10, replica: 5 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -542.680668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.680668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.498349 (E_RNA) where: Base-Base interactions energy: -388.078 where: short stacking energy: -158.004 Base-Backbone interact. energy: 0.410 local terms energy: -155.830737 where: bonds (distance) C4'-P energy: -23.629 bonds (distance) P-C4' energy: -31.884 flat angles C4'-P-C4' energy: -29.597 flat angles P-C4'-P energy: -30.287 tors. eta vs tors. theta energy: -40.433 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: 6 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -707.574686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.574686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.715040 (E_RNA) where: Base-Base interactions energy: -496.026 where: short stacking energy: -209.430 Base-Backbone interact. energy: -0.022 local terms energy: -211.666522 where: bonds (distance) C4'-P energy: -35.394 bonds (distance) P-C4' energy: -41.111 flat angles C4'-P-C4' energy: -39.549 flat angles P-C4'-P energy: -31.475 tors. eta vs tors. theta energy: -64.138 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: 2, replica: 8 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -693.379992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.379992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.941874 (E_RNA) where: Base-Base interactions energy: -486.229 where: short stacking energy: -200.533 Base-Backbone interact. energy: 0.413 local terms energy: -208.125530 where: bonds (distance) C4'-P energy: -35.550 bonds (distance) P-C4' energy: -36.297 flat angles C4'-P-C4' energy: -42.112 flat angles P-C4'-P energy: -34.021 tors. eta vs tors. theta energy: -60.145 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: 2 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -694.019945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.019945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.514834 (E_RNA) where: Base-Base interactions energy: -484.893 where: short stacking energy: -212.717 Base-Backbone interact. energy: 0.039 local terms energy: -209.660101 where: bonds (distance) C4'-P energy: -34.400 bonds (distance) P-C4' energy: -39.680 flat angles C4'-P-C4' energy: -44.601 flat angles P-C4'-P energy: -27.789 tors. eta vs tors. theta energy: -63.189 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -682.918789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.918789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.079235 (E_RNA) where: Base-Base interactions energy: -468.710 where: short stacking energy: -196.408 Base-Backbone interact. energy: -0.057 local terms energy: -214.312198 where: bonds (distance) C4'-P energy: -33.578 bonds (distance) P-C4' energy: -36.590 flat angles C4'-P-C4' energy: -44.381 flat angles P-C4'-P energy: -30.805 tors. eta vs tors. theta energy: -68.958 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -664.490775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.490775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.394245 (E_RNA) where: Base-Base interactions energy: -470.195 where: short stacking energy: -202.601 Base-Backbone interact. energy: 0.942 local terms energy: -196.140997 where: bonds (distance) C4'-P energy: -37.085 bonds (distance) P-C4' energy: -34.443 flat angles C4'-P-C4' energy: -36.839 flat angles P-C4'-P energy: -24.730 tors. eta vs tors. theta energy: -63.045 Dist. restrs. and SS energy: 0.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -614.303036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.303036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.569529 (E_RNA) where: Base-Base interactions energy: -429.357 where: short stacking energy: -170.237 Base-Backbone interact. energy: 0.234 local terms energy: -185.446243 where: bonds (distance) C4'-P energy: -32.998 bonds (distance) P-C4' energy: -40.225 flat angles C4'-P-C4' energy: -37.105 flat angles P-C4'-P energy: -24.650 tors. eta vs tors. theta energy: -50.469 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: 1 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -613.235543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.235543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.328474 (E_RNA) where: Base-Base interactions energy: -428.919 where: short stacking energy: -173.280 Base-Backbone interact. energy: -0.384 local terms energy: -184.026038 where: bonds (distance) C4'-P energy: -29.837 bonds (distance) P-C4' energy: -32.139 flat angles C4'-P-C4' energy: -39.149 flat angles P-C4'-P energy: -30.983 tors. eta vs tors. theta energy: -51.917 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: 8, replica: 10 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -606.214291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.214291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.339576 (E_RNA) where: Base-Base interactions energy: -449.342 where: short stacking energy: -185.820 Base-Backbone interact. energy: -0.259 local terms energy: -156.737940 where: bonds (distance) C4'-P energy: -27.062 bonds (distance) P-C4' energy: -30.166 flat angles C4'-P-C4' energy: -37.334 flat angles P-C4'-P energy: -9.310 tors. eta vs tors. theta energy: -52.866 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -543.936359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.936359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.159613 (E_RNA) where: Base-Base interactions energy: -390.244 where: short stacking energy: -152.820 Base-Backbone interact. energy: -0.254 local terms energy: -153.661642 where: bonds (distance) C4'-P energy: -23.248 bonds (distance) P-C4' energy: -34.100 flat angles C4'-P-C4' energy: -38.770 flat angles P-C4'-P energy: -15.972 tors. eta vs tors. theta energy: -41.571 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: 10, replica: 5 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -527.827821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.827821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.433195 (E_RNA) where: Base-Base interactions energy: -372.072 where: short stacking energy: -150.911 Base-Backbone interact. energy: -0.377 local terms energy: -155.983856 where: bonds (distance) C4'-P energy: -40.433 bonds (distance) P-C4' energy: -21.941 flat angles C4'-P-C4' energy: -28.731 flat angles P-C4'-P energy: -29.510 tors. eta vs tors. theta energy: -35.369 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: 1, replica: 6 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -710.985062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.985062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.440942 (E_RNA) where: Base-Base interactions energy: -492.899 where: short stacking energy: -214.669 Base-Backbone interact. energy: -0.005 local terms energy: -218.536065 where: bonds (distance) C4'-P energy: -38.250 bonds (distance) P-C4' energy: -39.426 flat angles C4'-P-C4' energy: -40.933 flat angles P-C4'-P energy: -31.945 tors. eta vs tors. theta energy: -67.982 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -701.248051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.248051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.941925 (E_RNA) where: Base-Base interactions energy: -492.079 where: short stacking energy: -207.749 Base-Backbone interact. energy: 0.515 local terms energy: -210.378052 where: bonds (distance) C4'-P energy: -40.213 bonds (distance) P-C4' energy: -40.446 flat angles C4'-P-C4' energy: -35.970 flat angles P-C4'-P energy: -30.737 tors. eta vs tors. theta energy: -63.012 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: 3, replica: 2 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -690.378689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.378689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.668260 (E_RNA) where: Base-Base interactions energy: -477.936 where: short stacking energy: -202.896 Base-Backbone interact. energy: -0.008 local terms energy: -212.723604 where: bonds (distance) C4'-P energy: -37.980 bonds (distance) P-C4' energy: -39.275 flat angles C4'-P-C4' energy: -42.476 flat angles P-C4'-P energy: -31.228 tors. eta vs tors. theta energy: -61.764 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: 3 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -669.424622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.424622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.559796 (E_RNA) where: Base-Base interactions energy: -466.134 where: short stacking energy: -194.536 Base-Backbone interact. energy: -0.098 local terms energy: -203.327701 where: bonds (distance) C4'-P energy: -41.198 bonds (distance) P-C4' energy: -28.840 flat angles C4'-P-C4' energy: -43.281 flat angles P-C4'-P energy: -31.166 tors. eta vs tors. theta energy: -58.843 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: 5, replica: 7 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -685.971080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.971080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.148603 (E_RNA) where: Base-Base interactions energy: -477.879 where: short stacking energy: -207.331 Base-Backbone interact. energy: -2.428 local terms energy: -205.841689 where: bonds (distance) C4'-P energy: -35.649 bonds (distance) P-C4' energy: -35.090 flat angles C4'-P-C4' energy: -38.321 flat angles P-C4'-P energy: -31.956 tors. eta vs tors. theta energy: -64.826 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: 6, replica: 1 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -610.897347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.897347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.042662 (E_RNA) where: Base-Base interactions energy: -430.999 where: short stacking energy: -167.463 Base-Backbone interact. energy: -0.159 local terms energy: -179.884193 where: bonds (distance) C4'-P energy: -36.647 bonds (distance) P-C4' energy: -29.481 flat angles C4'-P-C4' energy: -34.914 flat angles P-C4'-P energy: -28.491 tors. eta vs tors. theta energy: -50.350 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: 7, replica: 4 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -589.663942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.663942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.188590 (E_RNA) where: Base-Base interactions energy: -412.334 where: short stacking energy: -161.801 Base-Backbone interact. energy: -1.304 local terms energy: -176.550462 where: bonds (distance) C4'-P energy: -33.026 bonds (distance) P-C4' energy: -31.277 flat angles C4'-P-C4' energy: -41.054 flat angles P-C4'-P energy: -25.161 tors. eta vs tors. theta energy: -46.032 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -601.609219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.609219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.098070 (E_RNA) where: Base-Base interactions energy: -437.384 where: short stacking energy: -175.584 Base-Backbone interact. energy: -0.350 local terms energy: -164.364417 where: bonds (distance) C4'-P energy: -31.306 bonds (distance) P-C4' energy: -25.183 flat angles C4'-P-C4' energy: -31.382 flat angles P-C4'-P energy: -22.270 tors. eta vs tors. theta energy: -54.224 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: 9 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -594.931039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.931039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.272365 (E_RNA) where: Base-Base interactions energy: -405.295 where: short stacking energy: -159.681 Base-Backbone interact. energy: -0.098 local terms energy: -189.878500 where: bonds (distance) C4'-P energy: -35.277 bonds (distance) P-C4' energy: -33.685 flat angles C4'-P-C4' energy: -38.055 flat angles P-C4'-P energy: -27.570 tors. eta vs tors. theta energy: -55.292 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: 10, replica: 5 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -502.044006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.044006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.227594 (E_RNA) where: Base-Base interactions energy: -354.454 where: short stacking energy: -133.214 Base-Backbone interact. energy: -0.739 local terms energy: -147.035215 where: bonds (distance) C4'-P energy: -33.885 bonds (distance) P-C4' energy: -28.223 flat angles C4'-P-C4' energy: -34.100 flat angles P-C4'-P energy: -25.992 tors. eta vs tors. theta energy: -24.836 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -709.583445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.583445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.887252 (E_RNA) where: Base-Base interactions energy: -508.097 where: short stacking energy: -206.122 Base-Backbone interact. energy: -0.197 local terms energy: -201.592524 where: bonds (distance) C4'-P energy: -36.426 bonds (distance) P-C4' energy: -39.064 flat angles C4'-P-C4' energy: -40.291 flat angles P-C4'-P energy: -23.762 tors. eta vs tors. theta energy: -62.050 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: 8 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -701.302771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.302771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.739110 (E_RNA) where: Base-Base interactions energy: -488.874 where: short stacking energy: -197.797 Base-Backbone interact. energy: -0.163 local terms energy: -212.702187 where: bonds (distance) C4'-P energy: -33.564 bonds (distance) P-C4' energy: -39.148 flat angles C4'-P-C4' energy: -44.308 flat angles P-C4'-P energy: -31.096 tors. eta vs tors. theta energy: -64.586 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -695.446221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.446221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.567548 (E_RNA) where: Base-Base interactions energy: -490.514 where: short stacking energy: -194.841 Base-Backbone interact. energy: -0.244 local terms energy: -204.809255 where: bonds (distance) C4'-P energy: -39.182 bonds (distance) P-C4' energy: -36.860 flat angles C4'-P-C4' energy: -38.988 flat angles P-C4'-P energy: -26.457 tors. eta vs tors. theta energy: -63.324 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: 4, replica: 3 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -672.429571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.429571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.137336 (E_RNA) where: Base-Base interactions energy: -479.146 where: short stacking energy: -198.736 Base-Backbone interact. energy: -0.003 local terms energy: -193.988396 where: bonds (distance) C4'-P energy: -31.924 bonds (distance) P-C4' energy: -35.592 flat angles C4'-P-C4' energy: -38.126 flat angles P-C4'-P energy: -24.402 tors. eta vs tors. theta energy: -63.944 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: 5, replica: 1 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -621.381066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.381066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.155125 (E_RNA) where: Base-Base interactions energy: -445.020 where: short stacking energy: -184.085 Base-Backbone interact. energy: 0.065 local terms energy: -177.200525 where: bonds (distance) C4'-P energy: -22.432 bonds (distance) P-C4' energy: -29.405 flat angles C4'-P-C4' energy: -42.221 flat angles P-C4'-P energy: -24.178 tors. eta vs tors. theta energy: -58.964 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: 7 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -641.693505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.693505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.019429 (E_RNA) where: Base-Base interactions energy: -446.597 where: short stacking energy: -182.540 Base-Backbone interact. energy: -0.413 local terms energy: -195.009580 where: bonds (distance) C4'-P energy: -32.651 bonds (distance) P-C4' energy: -40.978 flat angles C4'-P-C4' energy: -39.876 flat angles P-C4'-P energy: -26.039 tors. eta vs tors. theta energy: -55.465 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: 10 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -614.827096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.827096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.055138 (E_RNA) where: Base-Base interactions energy: -442.905 where: short stacking energy: -176.812 Base-Backbone interact. energy: -0.233 local terms energy: -171.917105 where: bonds (distance) C4'-P energy: -29.247 bonds (distance) P-C4' energy: -27.205 flat angles C4'-P-C4' energy: -33.614 flat angles P-C4'-P energy: -27.371 tors. eta vs tors. theta energy: -54.479 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: 4 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -603.691938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.691938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.097146 (E_RNA) where: Base-Base interactions energy: -431.434 where: short stacking energy: -173.243 Base-Backbone interact. energy: -0.687 local terms energy: -171.975724 where: bonds (distance) C4'-P energy: -28.419 bonds (distance) P-C4' energy: -33.742 flat angles C4'-P-C4' energy: -32.085 flat angles P-C4'-P energy: -25.244 tors. eta vs tors. theta energy: -52.486 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: 9, replica: 9 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -586.255457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.255457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.019238 (E_RNA) where: Base-Base interactions energy: -411.676 where: short stacking energy: -165.991 Base-Backbone interact. energy: -0.212 local terms energy: -175.131443 where: bonds (distance) C4'-P energy: -32.210 bonds (distance) P-C4' energy: -35.869 flat angles C4'-P-C4' energy: -33.583 flat angles P-C4'-P energy: -20.403 tors. eta vs tors. theta energy: -53.066 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -530.889699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.889699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.912115 (E_RNA) where: Base-Base interactions energy: -382.611 where: short stacking energy: -154.312 Base-Backbone interact. energy: 0.630 local terms energy: -153.931246 where: bonds (distance) C4'-P energy: -31.119 bonds (distance) P-C4' energy: -27.777 flat angles C4'-P-C4' energy: -23.654 flat angles P-C4'-P energy: -26.629 tors. eta vs tors. theta energy: -44.753 Dist. restrs. and SS energy: 5.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -707.793886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.793886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.095813 (E_RNA) where: Base-Base interactions energy: -500.668 where: short stacking energy: -212.885 Base-Backbone interact. energy: -0.168 local terms energy: -207.259297 where: bonds (distance) C4'-P energy: -25.853 bonds (distance) P-C4' energy: -40.945 flat angles C4'-P-C4' energy: -40.266 flat angles P-C4'-P energy: -37.160 tors. eta vs tors. theta energy: -63.035 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: 203 Temperature: 0.950000 Total energy: -706.994751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.994751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.188817 (E_RNA) where: Base-Base interactions energy: -486.806 where: short stacking energy: -209.746 Base-Backbone interact. energy: -0.053 local terms energy: -220.330055 where: bonds (distance) C4'-P energy: -41.815 bonds (distance) P-C4' energy: -42.866 flat angles C4'-P-C4' energy: -41.064 flat angles P-C4'-P energy: -27.516 tors. eta vs tors. theta energy: -67.070 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: 2 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -681.628931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.628931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.591669 (E_RNA) where: Base-Base interactions energy: -477.905 where: short stacking energy: -195.384 Base-Backbone interact. energy: -3.768 local terms energy: -200.919086 where: bonds (distance) C4'-P energy: -30.450 bonds (distance) P-C4' energy: -35.427 flat angles C4'-P-C4' energy: -44.245 flat angles P-C4'-P energy: -30.426 tors. eta vs tors. theta energy: -60.371 Dist. restrs. and SS energy: 0.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -680.467021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.467021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.852292 (E_RNA) where: Base-Base interactions energy: -468.693 where: short stacking energy: -189.667 Base-Backbone interact. energy: -0.138 local terms energy: -212.021287 where: bonds (distance) C4'-P energy: -36.885 bonds (distance) P-C4' energy: -37.707 flat angles C4'-P-C4' energy: -44.706 flat angles P-C4'-P energy: -31.428 tors. eta vs tors. theta energy: -61.295 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: 1 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -642.180316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.180316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.362428 (E_RNA) where: Base-Base interactions energy: -456.181 where: short stacking energy: -190.892 Base-Backbone interact. energy: -0.005 local terms energy: -186.176021 where: bonds (distance) C4'-P energy: -22.527 bonds (distance) P-C4' energy: -39.901 flat angles C4'-P-C4' energy: -41.894 flat angles P-C4'-P energy: -23.313 tors. eta vs tors. theta energy: -58.540 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: 6, replica: 7 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -651.818216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.818216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.437170 (E_RNA) where: Base-Base interactions energy: -457.010 where: short stacking energy: -187.735 Base-Backbone interact. energy: -1.062 local terms energy: -194.364944 where: bonds (distance) C4'-P energy: -37.030 bonds (distance) P-C4' energy: -33.189 flat angles C4'-P-C4' energy: -39.744 flat angles P-C4'-P energy: -29.175 tors. eta vs tors. theta energy: -55.228 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: 10 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -640.210651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.210651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.770078 (E_RNA) where: Base-Base interactions energy: -450.352 where: short stacking energy: -197.537 Base-Backbone interact. energy: -0.125 local terms energy: -190.293509 where: bonds (distance) C4'-P energy: -34.921 bonds (distance) P-C4' energy: -32.390 flat angles C4'-P-C4' energy: -41.504 flat angles P-C4'-P energy: -15.179 tors. eta vs tors. theta energy: -66.300 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -604.491626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.491626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.975838 (E_RNA) where: Base-Base interactions energy: -433.506 where: short stacking energy: -178.887 Base-Backbone interact. energy: -0.139 local terms energy: -171.330850 where: bonds (distance) C4'-P energy: -35.453 bonds (distance) P-C4' energy: -25.698 flat angles C4'-P-C4' energy: -37.509 flat angles P-C4'-P energy: -20.154 tors. eta vs tors. theta energy: -52.518 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -590.705770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.705770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.634228 (E_RNA) where: Base-Base interactions energy: -424.976 where: short stacking energy: -165.119 Base-Backbone interact. energy: -0.079 local terms energy: -166.579571 where: bonds (distance) C4'-P energy: -28.932 bonds (distance) P-C4' energy: -25.524 flat angles C4'-P-C4' energy: -32.803 flat angles P-C4'-P energy: -26.983 tors. eta vs tors. theta energy: -52.337 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: 203 Temperature: 1.350000 Total energy: -571.059522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.059522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.993787 (E_RNA) where: Base-Base interactions energy: -397.509 where: short stacking energy: -158.282 Base-Backbone interact. energy: -0.177 local terms energy: -174.308532 where: bonds (distance) C4'-P energy: -31.267 bonds (distance) P-C4' energy: -26.615 flat angles C4'-P-C4' energy: -44.508 flat angles P-C4'-P energy: -23.020 tors. eta vs tors. theta energy: -48.898 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: 1, replica: 8 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -714.521315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.521315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.194014 (E_RNA) where: Base-Base interactions energy: -488.074 where: short stacking energy: -212.971 Base-Backbone interact. energy: 0.453 local terms energy: -227.573275 where: bonds (distance) C4'-P energy: -43.882 bonds (distance) P-C4' energy: -38.154 flat angles C4'-P-C4' energy: -48.836 flat angles P-C4'-P energy: -29.586 tors. eta vs tors. theta energy: -67.116 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -689.557933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.557933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.274425 (E_RNA) where: Base-Base interactions energy: -488.307 where: short stacking energy: -195.145 Base-Backbone interact. energy: -0.579 local terms energy: -201.388595 where: bonds (distance) C4'-P energy: -40.136 bonds (distance) P-C4' energy: -37.668 flat angles C4'-P-C4' energy: -37.167 flat angles P-C4'-P energy: -24.669 tors. eta vs tors. theta energy: -61.749 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -679.092865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.092865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.426434 (E_RNA) where: Base-Base interactions energy: -466.445 where: short stacking energy: -203.246 Base-Backbone interact. energy: 0.230 local terms energy: -213.210966 where: bonds (distance) C4'-P energy: -35.332 bonds (distance) P-C4' energy: -35.874 flat angles C4'-P-C4' energy: -41.513 flat angles P-C4'-P energy: -34.364 tors. eta vs tors. theta energy: -66.127 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -661.385667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.385667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.792118 (E_RNA) where: Base-Base interactions energy: -468.623 where: short stacking energy: -180.992 Base-Backbone interact. energy: -0.241 local terms energy: -192.928547 where: bonds (distance) C4'-P energy: -28.151 bonds (distance) P-C4' energy: -39.887 flat angles C4'-P-C4' energy: -37.053 flat angles P-C4'-P energy: -31.241 tors. eta vs tors. theta energy: -56.596 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -653.490786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.490786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.080271 (E_RNA) where: Base-Base interactions energy: -445.911 where: short stacking energy: -180.008 Base-Backbone interact. energy: -0.099 local terms energy: -208.070084 where: bonds (distance) C4'-P energy: -35.287 bonds (distance) P-C4' energy: -38.258 flat angles C4'-P-C4' energy: -43.497 flat angles P-C4'-P energy: -32.555 tors. eta vs tors. theta energy: -58.473 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: 6, replica: 1 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -654.685270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.685270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.177910 (E_RNA) where: Base-Base interactions energy: -456.201 where: short stacking energy: -191.972 Base-Backbone interact. energy: -0.494 local terms energy: -198.483493 where: bonds (distance) C4'-P energy: -36.155 bonds (distance) P-C4' energy: -36.541 flat angles C4'-P-C4' energy: -39.071 flat angles P-C4'-P energy: -30.831 tors. eta vs tors. theta energy: -55.886 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -625.456736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.456736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.949860 (E_RNA) where: Base-Base interactions energy: -450.192 where: short stacking energy: -183.508 Base-Backbone interact. energy: -0.304 local terms energy: -175.453409 where: bonds (distance) C4'-P energy: -34.777 bonds (distance) P-C4' energy: -32.045 flat angles C4'-P-C4' energy: -35.961 flat angles P-C4'-P energy: -19.118 tors. eta vs tors. theta energy: -53.553 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: 8, replica: 9 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -607.097620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.097620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.952132 (E_RNA) where: Base-Base interactions energy: -444.125 where: short stacking energy: -179.057 Base-Backbone interact. energy: -0.332 local terms energy: -163.495702 where: bonds (distance) C4'-P energy: -21.870 bonds (distance) P-C4' energy: -32.366 flat angles C4'-P-C4' energy: -32.022 flat angles P-C4'-P energy: -18.154 tors. eta vs tors. theta energy: -59.085 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: 9, replica: 4 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -577.058491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.058491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.887324 (E_RNA) where: Base-Base interactions energy: -413.599 where: short stacking energy: -167.801 Base-Backbone interact. energy: -0.794 local terms energy: -163.493571 where: bonds (distance) C4'-P energy: -34.641 bonds (distance) P-C4' energy: -27.157 flat angles C4'-P-C4' energy: -27.519 flat angles P-C4'-P energy: -23.866 tors. eta vs tors. theta energy: -50.312 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: 10, replica: 5 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -543.987005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.987005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.614230 (E_RNA) where: Base-Base interactions energy: -378.650 where: short stacking energy: -144.167 Base-Backbone interact. energy: -0.408 local terms energy: -165.556084 where: bonds (distance) C4'-P energy: -31.989 bonds (distance) P-C4' energy: -24.906 flat angles C4'-P-C4' energy: -43.757 flat angles P-C4'-P energy: -24.488 tors. eta vs tors. theta energy: -40.416 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: 8 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -720.860837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.860837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.380073 (E_RNA) where: Base-Base interactions energy: -508.104 where: short stacking energy: -211.181 Base-Backbone interact. energy: -0.296 local terms energy: -212.979794 where: bonds (distance) C4'-P energy: -39.631 bonds (distance) P-C4' energy: -35.499 flat angles C4'-P-C4' energy: -41.897 flat angles P-C4'-P energy: -29.067 tors. eta vs tors. theta energy: -66.885 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -688.459282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.459282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.015079 (E_RNA) where: Base-Base interactions energy: -482.532 where: short stacking energy: -205.321 Base-Backbone interact. energy: -0.244 local terms energy: -206.239222 where: bonds (distance) C4'-P energy: -38.051 bonds (distance) P-C4' energy: -40.142 flat angles C4'-P-C4' energy: -43.727 flat angles P-C4'-P energy: -22.898 tors. eta vs tors. theta energy: -61.422 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: 3, replica: 3 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -691.422233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.422233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.706262 (E_RNA) where: Base-Base interactions energy: -483.655 where: short stacking energy: -206.872 Base-Backbone interact. energy: -0.084 local terms energy: -207.967447 where: bonds (distance) C4'-P energy: -30.903 bonds (distance) P-C4' energy: -30.339 flat angles C4'-P-C4' energy: -47.566 flat angles P-C4'-P energy: -30.962 tors. eta vs tors. theta energy: -68.196 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: 2 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -662.830890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.830890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.043389 (E_RNA) where: Base-Base interactions energy: -467.656 where: short stacking energy: -190.313 Base-Backbone interact. energy: -0.576 local terms energy: -194.811521 where: bonds (distance) C4'-P energy: -34.908 bonds (distance) P-C4' energy: -33.162 flat angles C4'-P-C4' energy: -42.167 flat angles P-C4'-P energy: -28.388 tors. eta vs tors. theta energy: -56.185 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: 205 Temperature: 1.100000 Total energy: -649.854236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.854236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.452900 (E_RNA) where: Base-Base interactions energy: -462.952 where: short stacking energy: -197.166 Base-Backbone interact. energy: -0.011 local terms energy: -187.489670 where: bonds (distance) C4'-P energy: -34.710 bonds (distance) P-C4' energy: -32.523 flat angles C4'-P-C4' energy: -34.710 flat angles P-C4'-P energy: -27.447 tors. eta vs tors. theta energy: -58.100 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: 1 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -631.474089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.474089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.395973 (E_RNA) where: Base-Base interactions energy: -453.360 where: short stacking energy: -184.621 Base-Backbone interact. energy: -0.306 local terms energy: -178.730092 where: bonds (distance) C4'-P energy: -27.003 bonds (distance) P-C4' energy: -37.434 flat angles C4'-P-C4' energy: -34.758 flat angles P-C4'-P energy: -24.721 tors. eta vs tors. theta energy: -54.813 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: 10 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -631.041437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.041437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.985464 (E_RNA) where: Base-Base interactions energy: -441.249 where: short stacking energy: -182.474 Base-Backbone interact. energy: -0.243 local terms energy: -190.493850 where: bonds (distance) C4'-P energy: -27.831 bonds (distance) P-C4' energy: -39.732 flat angles C4'-P-C4' energy: -36.267 flat angles P-C4'-P energy: -27.028 tors. eta vs tors. theta energy: -59.636 Dist. restrs. and SS energy: 0.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -613.656259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.656259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.934857 (E_RNA) where: Base-Base interactions energy: -433.629 where: short stacking energy: -171.491 Base-Backbone interact. energy: -0.252 local terms energy: -180.053642 where: bonds (distance) C4'-P energy: -34.681 bonds (distance) P-C4' energy: -34.082 flat angles C4'-P-C4' energy: -31.047 flat angles P-C4'-P energy: -23.651 tors. eta vs tors. theta energy: -56.592 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: 4 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -585.764190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.764190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.233562 (E_RNA) where: Base-Base interactions energy: -416.497 where: short stacking energy: -170.021 Base-Backbone interact. energy: -0.704 local terms energy: -169.032392 where: bonds (distance) C4'-P energy: -28.934 bonds (distance) P-C4' energy: -27.746 flat angles C4'-P-C4' energy: -33.391 flat angles P-C4'-P energy: -26.507 tors. eta vs tors. theta energy: -52.455 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: 10, replica: 5 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -534.763679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.763679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.585665 (E_RNA) where: Base-Base interactions energy: -381.284 where: short stacking energy: -146.570 Base-Backbone interact. energy: -0.438 local terms energy: -153.864395 where: bonds (distance) C4'-P energy: -25.967 bonds (distance) P-C4' energy: -37.122 flat angles C4'-P-C4' energy: -32.618 flat angles P-C4'-P energy: -13.526 tors. eta vs tors. theta energy: -44.632 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: 8 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -709.015321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.015321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.471541 (E_RNA) where: Base-Base interactions energy: -492.449 where: short stacking energy: -202.469 Base-Backbone interact. energy: -0.087 local terms energy: -216.935504 where: bonds (distance) C4'-P energy: -39.044 bonds (distance) P-C4' energy: -37.228 flat angles C4'-P-C4' energy: -41.788 flat angles P-C4'-P energy: -31.609 tors. eta vs tors. theta energy: -67.266 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -691.126479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.126479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.257725 (E_RNA) where: Base-Base interactions energy: -477.195 where: short stacking energy: -202.523 Base-Backbone interact. energy: -0.046 local terms energy: -214.016179 where: bonds (distance) C4'-P energy: -36.533 bonds (distance) P-C4' energy: -35.430 flat angles C4'-P-C4' energy: -44.455 flat angles P-C4'-P energy: -35.065 tors. eta vs tors. theta energy: -62.534 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: 3, replica: 2 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -676.448115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.448115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.668232 (E_RNA) where: Base-Base interactions energy: -479.754 where: short stacking energy: -201.236 Base-Backbone interact. energy: -1.273 local terms energy: -195.640735 where: bonds (distance) C4'-P energy: -35.820 bonds (distance) P-C4' energy: -33.452 flat angles C4'-P-C4' energy: -37.915 flat angles P-C4'-P energy: -29.401 tors. eta vs tors. theta energy: -59.053 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -663.243363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.243363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.838930 (E_RNA) where: Base-Base interactions energy: -467.228 where: short stacking energy: -178.640 Base-Backbone interact. energy: -0.481 local terms energy: -196.130067 where: bonds (distance) C4'-P energy: -39.392 bonds (distance) P-C4' energy: -34.371 flat angles C4'-P-C4' energy: -38.966 flat angles P-C4'-P energy: -30.680 tors. eta vs tors. theta energy: -52.722 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -662.805553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.805553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.638079 (E_RNA) where: Base-Base interactions energy: -461.337 where: short stacking energy: -199.418 Base-Backbone interact. energy: -0.526 local terms energy: -201.774821 where: bonds (distance) C4'-P energy: -35.230 bonds (distance) P-C4' energy: -33.883 flat angles C4'-P-C4' energy: -43.916 flat angles P-C4'-P energy: -26.775 tors. eta vs tors. theta energy: -61.972 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: 6, replica: 1 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -634.958665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.958665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.705454 (E_RNA) where: Base-Base interactions energy: -453.786 where: short stacking energy: -176.272 Base-Backbone interact. energy: -0.323 local terms energy: -181.596206 where: bonds (distance) C4'-P energy: -35.808 bonds (distance) P-C4' energy: -25.834 flat angles C4'-P-C4' energy: -41.216 flat angles P-C4'-P energy: -25.751 tors. eta vs tors. theta energy: -52.987 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -628.184632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.184632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.004359 (E_RNA) where: Base-Base interactions energy: -442.477 where: short stacking energy: -178.804 Base-Backbone interact. energy: -0.103 local terms energy: -186.423824 where: bonds (distance) C4'-P energy: -30.024 bonds (distance) P-C4' energy: -35.120 flat angles C4'-P-C4' energy: -39.806 flat angles P-C4'-P energy: -28.825 tors. eta vs tors. theta energy: -52.649 Dist. restrs. and SS energy: 0.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -601.039863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.039863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.191181 (E_RNA) where: Base-Base interactions energy: -438.970 where: short stacking energy: -176.808 Base-Backbone interact. energy: -0.105 local terms energy: -162.116640 where: bonds (distance) C4'-P energy: -27.086 bonds (distance) P-C4' energy: -25.429 flat angles C4'-P-C4' energy: -30.327 flat angles P-C4'-P energy: -22.964 tors. eta vs tors. theta energy: -56.311 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: 9, replica: 4 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -560.106662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.106662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.669319 (E_RNA) where: Base-Base interactions energy: -404.931 where: short stacking energy: -153.457 Base-Backbone interact. energy: -0.419 local terms energy: -155.319675 where: bonds (distance) C4'-P energy: -23.586 bonds (distance) P-C4' energy: -35.116 flat angles C4'-P-C4' energy: -32.500 flat angles P-C4'-P energy: -22.291 tors. eta vs tors. theta energy: -41.827 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: 10, replica: 5 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -540.937448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.937448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.974365 (E_RNA) where: Base-Base interactions energy: -395.403 where: short stacking energy: -149.226 Base-Backbone interact. energy: 1.133 local terms energy: -147.704292 where: bonds (distance) C4'-P energy: -38.181 bonds (distance) P-C4' energy: -17.766 flat angles C4'-P-C4' energy: -35.078 flat angles P-C4'-P energy: -17.922 tors. eta vs tors. theta energy: -38.757 Dist. restrs. and SS energy: 1.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -719.935653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.935653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.195602 (E_RNA) where: Base-Base interactions energy: -500.017 where: short stacking energy: -204.235 Base-Backbone interact. energy: -2.279 local terms energy: -217.899908 where: bonds (distance) C4'-P energy: -40.263 bonds (distance) P-C4' energy: -36.697 flat angles C4'-P-C4' energy: -44.643 flat angles P-C4'-P energy: -30.491 tors. eta vs tors. theta energy: -65.806 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -703.597049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.597049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.117990 (E_RNA) where: Base-Base interactions energy: -501.640 where: short stacking energy: -200.536 Base-Backbone interact. energy: -0.019 local terms energy: -202.459015 where: bonds (distance) C4'-P energy: -32.483 bonds (distance) P-C4' energy: -37.120 flat angles C4'-P-C4' energy: -44.396 flat angles P-C4'-P energy: -30.089 tors. eta vs tors. theta energy: -58.370 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: 3, replica: 2 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -693.646702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.646702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.080841 (E_RNA) where: Base-Base interactions energy: -486.282 where: short stacking energy: -194.729 Base-Backbone interact. energy: -0.293 local terms energy: -207.506175 where: bonds (distance) C4'-P energy: -34.656 bonds (distance) P-C4' energy: -38.276 flat angles C4'-P-C4' energy: -43.118 flat angles P-C4'-P energy: -30.260 tors. eta vs tors. theta energy: -61.196 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: 207 Temperature: 1.050000 Total energy: -670.419823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.419823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.705007 (E_RNA) where: Base-Base interactions energy: -471.725 where: short stacking energy: -189.425 Base-Backbone interact. energy: 1.371 local terms energy: -200.350832 where: bonds (distance) C4'-P energy: -30.687 bonds (distance) P-C4' energy: -39.948 flat angles C4'-P-C4' energy: -41.673 flat angles P-C4'-P energy: -26.879 tors. eta vs tors. theta energy: -61.163 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: 3 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -664.180402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.180402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.403999 (E_RNA) where: Base-Base interactions energy: -461.369 where: short stacking energy: -201.203 Base-Backbone interact. energy: -0.002 local terms energy: -203.033060 where: bonds (distance) C4'-P energy: -28.333 bonds (distance) P-C4' energy: -35.157 flat angles C4'-P-C4' energy: -45.300 flat angles P-C4'-P energy: -31.926 tors. eta vs tors. theta energy: -62.317 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: 207 Temperature: 1.150000 Total energy: -630.392445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.392445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.068737 (E_RNA) where: Base-Base interactions energy: -450.855 where: short stacking energy: -184.371 Base-Backbone interact. energy: -0.359 local terms energy: -179.855253 where: bonds (distance) C4'-P energy: -29.818 bonds (distance) P-C4' energy: -39.066 flat angles C4'-P-C4' energy: -34.242 flat angles P-C4'-P energy: -25.380 tors. eta vs tors. theta energy: -51.350 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -626.151443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.151443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.278476 (E_RNA) where: Base-Base interactions energy: -442.155 where: short stacking energy: -187.635 Base-Backbone interact. energy: -0.293 local terms energy: -183.830456 where: bonds (distance) C4'-P energy: -28.808 bonds (distance) P-C4' energy: -40.556 flat angles C4'-P-C4' energy: -41.905 flat angles P-C4'-P energy: -21.773 tors. eta vs tors. theta energy: -50.788 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: 207 Temperature: 1.250000 Total energy: -621.498727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.498727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.910902 (E_RNA) where: Base-Base interactions energy: -435.641 where: short stacking energy: -173.611 Base-Backbone interact. energy: -0.286 local terms energy: -185.984746 where: bonds (distance) C4'-P energy: -26.641 bonds (distance) P-C4' energy: -32.816 flat angles C4'-P-C4' energy: -41.698 flat angles P-C4'-P energy: -28.134 tors. eta vs tors. theta energy: -56.696 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: 4 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -581.999441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.999441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.612482 (E_RNA) where: Base-Base interactions energy: -411.433 where: short stacking energy: -158.216 Base-Backbone interact. energy: -1.066 local terms energy: -170.114206 where: bonds (distance) C4'-P energy: -29.802 bonds (distance) P-C4' energy: -34.104 flat angles C4'-P-C4' energy: -33.520 flat angles P-C4'-P energy: -26.431 tors. eta vs tors. theta energy: -46.258 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: 5 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -553.561679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.561679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.342152 (E_RNA) where: Base-Base interactions energy: -386.827 where: short stacking energy: -152.829 Base-Backbone interact. energy: -0.634 local terms energy: -166.880642 where: bonds (distance) C4'-P energy: -32.988 bonds (distance) P-C4' energy: -29.982 flat angles C4'-P-C4' energy: -39.510 flat angles P-C4'-P energy: -21.632 tors. eta vs tors. theta energy: -42.768 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: 208 Temperature: 0.900000 Total energy: -701.091638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.091638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.159519 (E_RNA) where: Base-Base interactions energy: -493.438 where: short stacking energy: -197.907 Base-Backbone interact. energy: -0.107 local terms energy: -207.614567 where: bonds (distance) C4'-P energy: -37.223 bonds (distance) P-C4' energy: -40.742 flat angles C4'-P-C4' energy: -36.854 flat angles P-C4'-P energy: -30.545 tors. eta vs tors. theta energy: -62.250 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: 208 Temperature: 0.950000 Total energy: -704.216800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.216800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.161795 (E_RNA) where: Base-Base interactions energy: -492.104 where: short stacking energy: -204.669 Base-Backbone interact. energy: -2.329 local terms energy: -210.729112 where: bonds (distance) C4'-P energy: -33.138 bonds (distance) P-C4' energy: -38.102 flat angles C4'-P-C4' energy: -43.804 flat angles P-C4'-P energy: -30.608 tors. eta vs tors. theta energy: -65.077 Dist. restrs. and SS energy: 0.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -684.865483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.865483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.657915 (E_RNA) where: Base-Base interactions energy: -485.490 where: short stacking energy: -192.092 Base-Backbone interact. energy: 1.537 local terms energy: -201.705054 where: bonds (distance) C4'-P energy: -35.962 bonds (distance) P-C4' energy: -41.587 flat angles C4'-P-C4' energy: -35.901 flat angles P-C4'-P energy: -30.248 tors. eta vs tors. theta energy: -58.007 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -670.467093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.467093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.713021 (E_RNA) where: Base-Base interactions energy: -465.721 where: short stacking energy: -189.255 Base-Backbone interact. energy: -0.301 local terms energy: -204.690786 where: bonds (distance) C4'-P energy: -31.014 bonds (distance) P-C4' energy: -37.903 flat angles C4'-P-C4' energy: -39.341 flat angles P-C4'-P energy: -26.384 tors. eta vs tors. theta energy: -70.049 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: 3 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -672.443176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.443176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.588917 (E_RNA) where: Base-Base interactions energy: -464.005 where: short stacking energy: -202.650 Base-Backbone interact. energy: -0.029 local terms energy: -208.554899 where: bonds (distance) C4'-P energy: -32.284 bonds (distance) P-C4' energy: -38.683 flat angles C4'-P-C4' energy: -43.913 flat angles P-C4'-P energy: -28.962 tors. eta vs tors. theta energy: -64.713 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: 6, replica: 1 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -634.242474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.242474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.689383 (E_RNA) where: Base-Base interactions energy: -432.625 where: short stacking energy: -181.714 Base-Backbone interact. energy: -0.752 local terms energy: -202.312290 where: bonds (distance) C4'-P energy: -42.613 bonds (distance) P-C4' energy: -35.349 flat angles C4'-P-C4' energy: -36.611 flat angles P-C4'-P energy: -31.969 tors. eta vs tors. theta energy: -55.771 Dist. restrs. and SS energy: 1.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -642.778815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.778815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.053314 (E_RNA) where: Base-Base interactions energy: -456.015 where: short stacking energy: -189.694 Base-Backbone interact. energy: -0.046 local terms energy: -186.991710 where: bonds (distance) C4'-P energy: -24.948 bonds (distance) P-C4' energy: -32.598 flat angles C4'-P-C4' energy: -40.261 flat angles P-C4'-P energy: -28.238 tors. eta vs tors. theta energy: -60.945 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -595.994275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.994275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.653584 (E_RNA) where: Base-Base interactions energy: -421.035 where: short stacking energy: -164.290 Base-Backbone interact. energy: -0.167 local terms energy: -175.451449 where: bonds (distance) C4'-P energy: -31.664 bonds (distance) P-C4' energy: -36.124 flat angles C4'-P-C4' energy: -29.811 flat angles P-C4'-P energy: -24.213 tors. eta vs tors. theta energy: -53.640 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: 9, replica: 4 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -582.183514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.183514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.877942 (E_RNA) where: Base-Base interactions energy: -425.913 where: short stacking energy: -170.425 Base-Backbone interact. energy: -0.116 local terms energy: -156.848830 where: bonds (distance) C4'-P energy: -24.006 bonds (distance) P-C4' energy: -32.314 flat angles C4'-P-C4' energy: -31.726 flat angles P-C4'-P energy: -15.474 tors. eta vs tors. theta energy: -53.328 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: 10, replica: 5 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -548.797515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.797515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.193594 (E_RNA) where: Base-Base interactions energy: -386.701 where: short stacking energy: -164.946 Base-Backbone interact. energy: 0.086 local terms energy: -162.578141 where: bonds (distance) C4'-P energy: -24.757 bonds (distance) P-C4' energy: -35.837 flat angles C4'-P-C4' energy: -38.740 flat angles P-C4'-P energy: -13.201 tors. eta vs tors. theta energy: -50.043 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: 6 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -716.635204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.635204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.494543 (E_RNA) where: Base-Base interactions energy: -501.613 where: short stacking energy: -207.363 Base-Backbone interact. energy: -0.115 local terms energy: -215.766615 where: bonds (distance) C4'-P energy: -40.288 bonds (distance) P-C4' energy: -38.416 flat angles C4'-P-C4' energy: -42.078 flat angles P-C4'-P energy: -31.310 tors. eta vs tors. theta energy: -63.675 Dist. restrs. and SS energy: 0.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -688.475311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.475311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.923235 (E_RNA) where: Base-Base interactions energy: -475.146 where: short stacking energy: -197.195 Base-Backbone interact. energy: -0.159 local terms energy: -213.618359 where: bonds (distance) C4'-P energy: -41.042 bonds (distance) P-C4' energy: -40.727 flat angles C4'-P-C4' energy: -39.828 flat angles P-C4'-P energy: -31.037 tors. eta vs tors. theta energy: -60.986 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -683.685324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.685324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.725357 (E_RNA) where: Base-Base interactions energy: -481.467 where: short stacking energy: -190.347 Base-Backbone interact. energy: -0.379 local terms energy: -202.879436 where: bonds (distance) C4'-P energy: -28.746 bonds (distance) P-C4' energy: -38.028 flat angles C4'-P-C4' energy: -45.067 flat angles P-C4'-P energy: -31.571 tors. eta vs tors. theta energy: -59.468 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: 4, replica: 2 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -680.320488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.320488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.452743 (E_RNA) where: Base-Base interactions energy: -467.634 where: short stacking energy: -202.711 Base-Backbone interact. energy: -0.247 local terms energy: -212.571217 where: bonds (distance) C4'-P energy: -33.740 bonds (distance) P-C4' energy: -36.354 flat angles C4'-P-C4' energy: -40.032 flat angles P-C4'-P energy: -35.917 tors. eta vs tors. theta energy: -66.527 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -646.521054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.521054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.473147 (E_RNA) where: Base-Base interactions energy: -454.390 where: short stacking energy: -181.584 Base-Backbone interact. energy: -1.147 local terms energy: -191.935967 where: bonds (distance) C4'-P energy: -37.302 bonds (distance) P-C4' energy: -37.481 flat angles C4'-P-C4' energy: -38.062 flat angles P-C4'-P energy: -23.881 tors. eta vs tors. theta energy: -55.209 Dist. restrs. and SS energy: 0.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -656.321472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.321472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.874556 (E_RNA) where: Base-Base interactions energy: -465.441 where: short stacking energy: -195.697 Base-Backbone interact. energy: -0.223 local terms energy: -191.209951 where: bonds (distance) C4'-P energy: -36.179 bonds (distance) P-C4' energy: -34.050 flat angles C4'-P-C4' energy: -39.914 flat angles P-C4'-P energy: -18.665 tors. eta vs tors. theta energy: -62.402 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: 10 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -626.749939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.749939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.559978 (E_RNA) where: Base-Base interactions energy: -449.498 where: short stacking energy: -187.131 Base-Backbone interact. energy: -0.149 local terms energy: -177.913346 where: bonds (distance) C4'-P energy: -29.742 bonds (distance) P-C4' energy: -32.572 flat angles C4'-P-C4' energy: -32.693 flat angles P-C4'-P energy: -26.469 tors. eta vs tors. theta energy: -56.437 Dist. restrs. and SS energy: 0.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -579.671594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.671594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.111358 (E_RNA) where: Base-Base interactions energy: -422.459 where: short stacking energy: -169.782 Base-Backbone interact. energy: 4.979 local terms energy: -162.630813 where: bonds (distance) C4'-P energy: -19.401 bonds (distance) P-C4' energy: -40.062 flat angles C4'-P-C4' energy: -34.066 flat angles P-C4'-P energy: -23.102 tors. eta vs tors. theta energy: -46.001 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -587.047725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.047725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.102496 (E_RNA) where: Base-Base interactions energy: -416.206 where: short stacking energy: -166.934 Base-Backbone interact. energy: -0.206 local terms energy: -171.691064 where: bonds (distance) C4'-P energy: -35.119 bonds (distance) P-C4' energy: -31.821 flat angles C4'-P-C4' energy: -31.313 flat angles P-C4'-P energy: -25.246 tors. eta vs tors. theta energy: -48.193 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: 10, replica: 5 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -527.168698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.168698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.523217 (E_RNA) where: Base-Base interactions energy: -390.352 where: short stacking energy: -150.755 Base-Backbone interact. energy: -0.610 local terms energy: -136.560855 where: bonds (distance) C4'-P energy: -15.836 bonds (distance) P-C4' energy: -25.445 flat angles C4'-P-C4' energy: -36.507 flat angles P-C4'-P energy: -26.348 tors. eta vs tors. theta energy: -32.425 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: 1, replica: 6 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -713.071069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.071069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.386579 (E_RNA) where: Base-Base interactions energy: -495.245 where: short stacking energy: -200.324 Base-Backbone interact. energy: -0.004 local terms energy: -218.138077 where: bonds (distance) C4'-P energy: -39.451 bonds (distance) P-C4' energy: -41.466 flat angles C4'-P-C4' energy: -43.861 flat angles P-C4'-P energy: -30.226 tors. eta vs tors. theta energy: -63.135 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: 210 Temperature: 0.950000 Total energy: -683.839663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.839663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.001247 (E_RNA) where: Base-Base interactions energy: -478.417 where: short stacking energy: -196.862 Base-Backbone interact. energy: -0.584 local terms energy: -204.999819 where: bonds (distance) C4'-P energy: -39.078 bonds (distance) P-C4' energy: -32.830 flat angles C4'-P-C4' energy: -39.344 flat angles P-C4'-P energy: -30.797 tors. eta vs tors. theta energy: -62.951 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: 8 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -684.806445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.806445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.905068 (E_RNA) where: Base-Base interactions energy: -479.404 where: short stacking energy: -199.349 Base-Backbone interact. energy: -0.341 local terms energy: -205.159706 where: bonds (distance) C4'-P energy: -32.546 bonds (distance) P-C4' energy: -39.416 flat angles C4'-P-C4' energy: -44.451 flat angles P-C4'-P energy: -28.204 tors. eta vs tors. theta energy: -60.543 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: 4, replica: 2 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -666.690052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.690052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.960117 (E_RNA) where: Base-Base interactions energy: -482.577 where: short stacking energy: -194.721 Base-Backbone interact. energy: -0.104 local terms energy: -184.278774 where: bonds (distance) C4'-P energy: -32.496 bonds (distance) P-C4' energy: -25.265 flat angles C4'-P-C4' energy: -35.522 flat angles P-C4'-P energy: -31.112 tors. eta vs tors. theta energy: -59.884 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -656.336187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.336187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.062787 (E_RNA) where: Base-Base interactions energy: -461.769 where: short stacking energy: -185.325 Base-Backbone interact. energy: -0.058 local terms energy: -195.235222 where: bonds (distance) C4'-P energy: -34.049 bonds (distance) P-C4' energy: -31.301 flat angles C4'-P-C4' energy: -40.632 flat angles P-C4'-P energy: -28.000 tors. eta vs tors. theta energy: -61.254 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -638.214582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.214582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.497544 (E_RNA) where: Base-Base interactions energy: -448.625 where: short stacking energy: -189.136 Base-Backbone interact. energy: -3.651 local terms energy: -186.222164 where: bonds (distance) C4'-P energy: -31.241 bonds (distance) P-C4' energy: -25.978 flat angles C4'-P-C4' energy: -33.441 flat angles P-C4'-P energy: -34.135 tors. eta vs tors. theta energy: -61.427 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -621.262476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.262476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.866762 (E_RNA) where: Base-Base interactions energy: -441.760 where: short stacking energy: -181.209 Base-Backbone interact. energy: -0.428 local terms energy: -179.678448 where: bonds (distance) C4'-P energy: -34.432 bonds (distance) P-C4' energy: -28.449 flat angles C4'-P-C4' energy: -35.292 flat angles P-C4'-P energy: -21.379 tors. eta vs tors. theta energy: -60.127 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: 4 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -578.525347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.525347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.315930 (E_RNA) where: Base-Base interactions energy: -404.930 where: short stacking energy: -147.438 Base-Backbone interact. energy: -0.459 local terms energy: -173.926628 where: bonds (distance) C4'-P energy: -32.555 bonds (distance) P-C4' energy: -37.680 flat angles C4'-P-C4' energy: -32.307 flat angles P-C4'-P energy: -27.278 tors. eta vs tors. theta energy: -44.106 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: 9, replica: 5 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -548.181800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.181800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.815377 (E_RNA) where: Base-Base interactions energy: -400.686 where: short stacking energy: -152.578 Base-Backbone interact. energy: 2.030 local terms energy: -150.159290 where: bonds (distance) C4'-P energy: -27.478 bonds (distance) P-C4' energy: -34.446 flat angles C4'-P-C4' energy: -25.988 flat angles P-C4'-P energy: -17.875 tors. eta vs tors. theta energy: -44.372 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: 9 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -561.096480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.096480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.821879 (E_RNA) where: Base-Base interactions energy: -401.319 where: short stacking energy: -165.370 Base-Backbone interact. energy: -0.038 local terms energy: -160.464372 where: bonds (distance) C4'-P energy: -28.697 bonds (distance) P-C4' energy: -25.466 flat angles C4'-P-C4' energy: -37.652 flat angles P-C4'-P energy: -24.838 tors. eta vs tors. theta energy: -43.812 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -702.441618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.441618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.857263 (E_RNA) where: Base-Base interactions energy: -480.245 where: short stacking energy: -196.707 Base-Backbone interact. energy: 0.375 local terms energy: -222.987527 where: bonds (distance) C4'-P energy: -40.524 bonds (distance) P-C4' energy: -39.831 flat angles C4'-P-C4' energy: -42.800 flat angles P-C4'-P energy: -34.041 tors. eta vs tors. theta energy: -65.790 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: 2, replica: 7 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -704.813014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.813014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.558618 (E_RNA) where: Base-Base interactions energy: -496.901 where: short stacking energy: -209.337 Base-Backbone interact. energy: -0.100 local terms energy: -208.557748 where: bonds (distance) C4'-P energy: -35.140 bonds (distance) P-C4' energy: -34.964 flat angles C4'-P-C4' energy: -43.059 flat angles P-C4'-P energy: -34.585 tors. eta vs tors. theta energy: -60.809 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: 8 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -687.771415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.771415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.142833 (E_RNA) where: Base-Base interactions energy: -480.842 where: short stacking energy: -197.625 Base-Backbone interact. energy: -1.014 local terms energy: -206.287158 where: bonds (distance) C4'-P energy: -37.015 bonds (distance) P-C4' energy: -31.879 flat angles C4'-P-C4' energy: -45.244 flat angles P-C4'-P energy: -32.861 tors. eta vs tors. theta energy: -59.288 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -670.968900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.968900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.018804 (E_RNA) where: Base-Base interactions energy: -455.970 where: short stacking energy: -181.800 Base-Backbone interact. energy: -0.304 local terms energy: -214.744993 where: bonds (distance) C4'-P energy: -44.096 bonds (distance) P-C4' energy: -36.390 flat angles C4'-P-C4' energy: -40.014 flat angles P-C4'-P energy: -32.281 tors. eta vs tors. theta energy: -61.965 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: 2 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -663.133801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.133801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.322527 (E_RNA) where: Base-Base interactions energy: -471.945 where: short stacking energy: -194.030 Base-Backbone interact. energy: -0.425 local terms energy: -190.952082 where: bonds (distance) C4'-P energy: -36.034 bonds (distance) P-C4' energy: -30.281 flat angles C4'-P-C4' energy: -40.820 flat angles P-C4'-P energy: -23.773 tors. eta vs tors. theta energy: -60.043 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: 6, replica: 10 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -661.383882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.383882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.036134 (E_RNA) where: Base-Base interactions energy: -473.523 where: short stacking energy: -199.013 Base-Backbone interact. energy: -0.043 local terms energy: -188.469948 where: bonds (distance) C4'-P energy: -27.089 bonds (distance) P-C4' energy: -38.727 flat angles C4'-P-C4' energy: -38.978 flat angles P-C4'-P energy: -25.568 tors. eta vs tors. theta energy: -58.107 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -642.727132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.727132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.759853 (E_RNA) where: Base-Base interactions energy: -455.562 where: short stacking energy: -197.873 Base-Backbone interact. energy: -0.271 local terms energy: -187.927522 where: bonds (distance) C4'-P energy: -23.493 bonds (distance) P-C4' energy: -35.964 flat angles C4'-P-C4' energy: -41.358 flat angles P-C4'-P energy: -26.493 tors. eta vs tors. theta energy: -60.619 Dist. restrs. and SS energy: 1.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -594.072198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.072198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.362881 (E_RNA) where: Base-Base interactions energy: -429.992 where: short stacking energy: -174.161 Base-Backbone interact. energy: -0.082 local terms energy: -164.288312 where: bonds (distance) C4'-P energy: -21.266 bonds (distance) P-C4' energy: -27.328 flat angles C4'-P-C4' energy: -36.853 flat angles P-C4'-P energy: -28.188 tors. eta vs tors. theta energy: -50.653 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: 5 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -542.831244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.831244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.085037 (E_RNA) where: Base-Base interactions energy: -380.962 where: short stacking energy: -142.678 Base-Backbone interact. energy: -0.225 local terms energy: -161.897793 where: bonds (distance) C4'-P energy: -29.475 bonds (distance) P-C4' energy: -32.101 flat angles C4'-P-C4' energy: -31.133 flat angles P-C4'-P energy: -27.593 tors. eta vs tors. theta energy: -41.596 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -545.763134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.763134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.189455 (E_RNA) where: Base-Base interactions energy: -371.839 where: short stacking energy: -147.312 Base-Backbone interact. energy: -0.301 local terms energy: -174.050366 where: bonds (distance) C4'-P energy: -31.239 bonds (distance) P-C4' energy: -38.222 flat angles C4'-P-C4' energy: -34.543 flat angles P-C4'-P energy: -28.264 tors. eta vs tors. theta energy: -41.783 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: 1, replica: 7 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -716.433342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.433342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.004954 (E_RNA) where: Base-Base interactions energy: -503.888 where: short stacking energy: -197.875 Base-Backbone interact. energy: -0.042 local terms energy: -213.075266 where: bonds (distance) C4'-P energy: -35.808 bonds (distance) P-C4' energy: -40.269 flat angles C4'-P-C4' energy: -40.234 flat angles P-C4'-P energy: -35.587 tors. eta vs tors. theta energy: -61.178 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: 2, replica: 6 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -707.861497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.861497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.339600 (E_RNA) where: Base-Base interactions energy: -497.927 where: short stacking energy: -212.875 Base-Backbone interact. energy: -0.006 local terms energy: -210.407017 where: bonds (distance) C4'-P energy: -35.705 bonds (distance) P-C4' energy: -37.838 flat angles C4'-P-C4' energy: -43.311 flat angles P-C4'-P energy: -27.494 tors. eta vs tors. theta energy: -66.059 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: 3 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -673.911818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.911818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.252069 (E_RNA) where: Base-Base interactions energy: -472.009 where: short stacking energy: -197.502 Base-Backbone interact. energy: -0.093 local terms energy: -202.149814 where: bonds (distance) C4'-P energy: -33.901 bonds (distance) P-C4' energy: -36.749 flat angles C4'-P-C4' energy: -45.818 flat angles P-C4'-P energy: -28.362 tors. eta vs tors. theta energy: -57.320 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: 4, replica: 8 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -678.833792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.833792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.695073 (E_RNA) where: Base-Base interactions energy: -481.238 where: short stacking energy: -196.927 Base-Backbone interact. energy: -0.043 local terms energy: -198.413866 where: bonds (distance) C4'-P energy: -35.677 bonds (distance) P-C4' energy: -31.790 flat angles C4'-P-C4' energy: -36.504 flat angles P-C4'-P energy: -28.787 tors. eta vs tors. theta energy: -65.656 Dist. restrs. and SS energy: 0.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -648.023542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.023542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.295247 (E_RNA) where: Base-Base interactions energy: -462.793 where: short stacking energy: -189.192 Base-Backbone interact. energy: -0.255 local terms energy: -185.247602 where: bonds (distance) C4'-P energy: -31.199 bonds (distance) P-C4' energy: -25.556 flat angles C4'-P-C4' energy: -41.295 flat angles P-C4'-P energy: -27.231 tors. eta vs tors. theta energy: -59.968 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: 2 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -635.063798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.063798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.646382 (E_RNA) where: Base-Base interactions energy: -447.717 where: short stacking energy: -178.223 Base-Backbone interact. energy: -0.159 local terms energy: -187.770486 where: bonds (distance) C4'-P energy: -39.653 bonds (distance) P-C4' energy: -32.687 flat angles C4'-P-C4' energy: -31.653 flat angles P-C4'-P energy: -28.488 tors. eta vs tors. theta energy: -55.290 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: 212 Temperature: 1.200000 Total energy: -617.619466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.619466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.125031 (E_RNA) where: Base-Base interactions energy: -436.335 where: short stacking energy: -187.340 Base-Backbone interact. energy: -0.164 local terms energy: -181.626011 where: bonds (distance) C4'-P energy: -31.395 bonds (distance) P-C4' energy: -36.368 flat angles C4'-P-C4' energy: -33.885 flat angles P-C4'-P energy: -27.337 tors. eta vs tors. theta energy: -52.641 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: 1 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -616.550205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.550205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.210296 (E_RNA) where: Base-Base interactions energy: -451.432 where: short stacking energy: -198.731 Base-Backbone interact. energy: -0.080 local terms energy: -165.699152 where: bonds (distance) C4'-P energy: -22.986 bonds (distance) P-C4' energy: -21.231 flat angles C4'-P-C4' energy: -37.009 flat angles P-C4'-P energy: -27.088 tors. eta vs tors. theta energy: -57.385 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: 9 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -570.643406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.643406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.148365 (E_RNA) where: Base-Base interactions energy: -404.669 where: short stacking energy: -168.923 Base-Backbone interact. energy: -0.130 local terms energy: -166.348842 where: bonds (distance) C4'-P energy: -31.460 bonds (distance) P-C4' energy: -21.205 flat angles C4'-P-C4' energy: -39.443 flat angles P-C4'-P energy: -27.687 tors. eta vs tors. theta energy: -46.554 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -555.721254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.721254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.738250 (E_RNA) where: Base-Base interactions energy: -392.610 where: short stacking energy: -153.833 Base-Backbone interact. energy: -0.488 local terms energy: -163.641010 where: bonds (distance) C4'-P energy: -29.202 bonds (distance) P-C4' energy: -28.091 flat angles C4'-P-C4' energy: -36.129 flat angles P-C4'-P energy: -27.996 tors. eta vs tors. theta energy: -42.223 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: 1, replica: 7 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -713.145588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.145588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.748868 (E_RNA) where: Base-Base interactions energy: -495.426 where: short stacking energy: -215.731 Base-Backbone interact. energy: -0.704 local terms energy: -217.619433 where: bonds (distance) C4'-P energy: -40.325 bonds (distance) P-C4' energy: -30.198 flat angles C4'-P-C4' energy: -44.206 flat angles P-C4'-P energy: -34.091 tors. eta vs tors. theta energy: -68.799 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: 3 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -689.994675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.994675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.452532 (E_RNA) where: Base-Base interactions energy: -481.770 where: short stacking energy: -204.023 Base-Backbone interact. energy: 0.002 local terms energy: -208.684394 where: bonds (distance) C4'-P energy: -33.113 bonds (distance) P-C4' energy: -42.152 flat angles C4'-P-C4' energy: -44.725 flat angles P-C4'-P energy: -26.403 tors. eta vs tors. theta energy: -62.292 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -694.143804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.143804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.691525 (E_RNA) where: Base-Base interactions energy: -486.770 where: short stacking energy: -207.456 Base-Backbone interact. energy: -0.011 local terms energy: -207.909897 where: bonds (distance) C4'-P energy: -39.025 bonds (distance) P-C4' energy: -32.371 flat angles C4'-P-C4' energy: -43.398 flat angles P-C4'-P energy: -29.045 tors. eta vs tors. theta energy: -64.071 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -677.131497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.131497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.527681 (E_RNA) where: Base-Base interactions energy: -489.092 where: short stacking energy: -199.005 Base-Backbone interact. energy: 1.776 local terms energy: -190.210942 where: bonds (distance) C4'-P energy: -36.930 bonds (distance) P-C4' energy: -30.966 flat angles C4'-P-C4' energy: -40.642 flat angles P-C4'-P energy: -21.424 tors. eta vs tors. theta energy: -60.249 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -659.771731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.771731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.691715 (E_RNA) where: Base-Base interactions energy: -488.155 where: short stacking energy: -198.150 Base-Backbone interact. energy: 1.209 local terms energy: -173.745259 where: bonds (distance) C4'-P energy: -24.770 bonds (distance) P-C4' energy: -24.095 flat angles C4'-P-C4' energy: -36.680 flat angles P-C4'-P energy: -24.037 tors. eta vs tors. theta energy: -64.164 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: 6, replica: 4 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -653.617864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.617864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.884825 (E_RNA) where: Base-Base interactions energy: -465.422 where: short stacking energy: -197.432 Base-Backbone interact. energy: -0.004 local terms energy: -188.458674 where: bonds (distance) C4'-P energy: -28.315 bonds (distance) P-C4' energy: -33.159 flat angles C4'-P-C4' energy: -38.301 flat angles P-C4'-P energy: -26.609 tors. eta vs tors. theta energy: -62.075 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: 2 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -627.549077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.549077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.137045 (E_RNA) where: Base-Base interactions energy: -439.472 where: short stacking energy: -172.545 Base-Backbone interact. energy: 0.300 local terms energy: -188.965235 where: bonds (distance) C4'-P energy: -36.852 bonds (distance) P-C4' energy: -35.566 flat angles C4'-P-C4' energy: -37.138 flat angles P-C4'-P energy: -28.600 tors. eta vs tors. theta energy: -50.809 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -626.484301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.484301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.695723 (E_RNA) where: Base-Base interactions energy: -447.018 where: short stacking energy: -194.783 Base-Backbone interact. energy: -0.828 local terms energy: -178.849340 where: bonds (distance) C4'-P energy: -30.316 bonds (distance) P-C4' energy: -24.559 flat angles C4'-P-C4' energy: -37.773 flat angles P-C4'-P energy: -29.419 tors. eta vs tors. theta energy: -56.783 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: 9, replica: 9 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -574.915110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.915110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.167465 (E_RNA) where: Base-Base interactions energy: -409.212 where: short stacking energy: -154.395 Base-Backbone interact. energy: 0.382 local terms energy: -166.337584 where: bonds (distance) C4'-P energy: -31.869 bonds (distance) P-C4' energy: -32.752 flat angles C4'-P-C4' energy: -32.444 flat angles P-C4'-P energy: -27.003 tors. eta vs tors. theta energy: -42.268 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: 5 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -548.492124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.492124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.109728 (E_RNA) where: Base-Base interactions energy: -402.809 where: short stacking energy: -148.460 Base-Backbone interact. energy: -0.538 local terms energy: -145.762428 where: bonds (distance) C4'-P energy: -23.426 bonds (distance) P-C4' energy: -24.383 flat angles C4'-P-C4' energy: -34.990 flat angles P-C4'-P energy: -20.065 tors. eta vs tors. theta energy: -42.899 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: 1, replica: 7 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -704.456481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.456481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.677634 (E_RNA) where: Base-Base interactions energy: -490.297 where: short stacking energy: -206.842 Base-Backbone interact. energy: 1.078 local terms energy: -215.458585 where: bonds (distance) C4'-P energy: -41.416 bonds (distance) P-C4' energy: -33.449 flat angles C4'-P-C4' energy: -39.486 flat angles P-C4'-P energy: -32.444 tors. eta vs tors. theta energy: -68.663 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: 2, replica: 3 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -688.069616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.069616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.228749 (E_RNA) where: Base-Base interactions energy: -481.513 where: short stacking energy: -196.532 Base-Backbone interact. energy: -0.009 local terms energy: -206.707191 where: bonds (distance) C4'-P energy: -37.251 bonds (distance) P-C4' energy: -35.588 flat angles C4'-P-C4' energy: -39.565 flat angles P-C4'-P energy: -30.945 tors. eta vs tors. theta energy: -63.358 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -688.471004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.471004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.323824 (E_RNA) where: Base-Base interactions energy: -475.989 where: short stacking energy: -183.126 Base-Backbone interact. energy: -0.089 local terms energy: -213.244874 where: bonds (distance) C4'-P energy: -40.002 bonds (distance) P-C4' energy: -39.813 flat angles C4'-P-C4' energy: -38.127 flat angles P-C4'-P energy: -33.017 tors. eta vs tors. theta energy: -62.285 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: 6 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -672.671961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.671961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.473942 (E_RNA) where: Base-Base interactions energy: -457.143 where: short stacking energy: -176.859 Base-Backbone interact. energy: -0.729 local terms energy: -217.601392 where: bonds (distance) C4'-P energy: -38.757 bonds (distance) P-C4' energy: -40.561 flat angles C4'-P-C4' energy: -41.894 flat angles P-C4'-P energy: -33.719 tors. eta vs tors. theta energy: -62.671 Dist. restrs. and SS energy: 2.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -660.199890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.199890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.802104 (E_RNA) where: Base-Base interactions energy: -469.928 where: short stacking energy: -187.693 Base-Backbone interact. energy: 0.184 local terms energy: -191.058270 where: bonds (distance) C4'-P energy: -32.215 bonds (distance) P-C4' energy: -32.652 flat angles C4'-P-C4' energy: -44.936 flat angles P-C4'-P energy: -26.881 tors. eta vs tors. theta energy: -54.374 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -645.665262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.665262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.610276 (E_RNA) where: Base-Base interactions energy: -461.268 where: short stacking energy: -189.757 Base-Backbone interact. energy: -0.138 local terms energy: -185.204216 where: bonds (distance) C4'-P energy: -33.869 bonds (distance) P-C4' energy: -34.018 flat angles C4'-P-C4' energy: -37.418 flat angles P-C4'-P energy: -19.567 tors. eta vs tors. theta energy: -60.332 Dist. restrs. and SS energy: 0.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -618.508926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.508926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.242522 (E_RNA) where: Base-Base interactions energy: -436.815 where: short stacking energy: -174.707 Base-Backbone interact. energy: -0.109 local terms energy: -182.318619 where: bonds (distance) C4'-P energy: -32.636 bonds (distance) P-C4' energy: -30.203 flat angles C4'-P-C4' energy: -39.057 flat angles P-C4'-P energy: -24.597 tors. eta vs tors. theta energy: -55.826 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -625.576344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.576344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.066147 (E_RNA) where: Base-Base interactions energy: -431.690 where: short stacking energy: -186.884 Base-Backbone interact. energy: 0.207 local terms energy: -194.582573 where: bonds (distance) C4'-P energy: -27.901 bonds (distance) P-C4' energy: -33.892 flat angles C4'-P-C4' energy: -40.591 flat angles P-C4'-P energy: -31.109 tors. eta vs tors. theta energy: -61.090 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: 9 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -605.698754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.698754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.887651 (E_RNA) where: Base-Base interactions energy: -425.884 where: short stacking energy: -181.203 Base-Backbone interact. energy: -0.196 local terms energy: -179.807451 where: bonds (distance) C4'-P energy: -33.596 bonds (distance) P-C4' energy: -34.654 flat angles C4'-P-C4' energy: -39.286 flat angles P-C4'-P energy: -26.225 tors. eta vs tors. theta energy: -46.046 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: 5 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -532.468040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.468040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.982457 (E_RNA) where: Base-Base interactions energy: -392.864 where: short stacking energy: -154.365 Base-Backbone interact. energy: -0.163 local terms energy: -139.956033 where: bonds (distance) C4'-P energy: -24.675 bonds (distance) P-C4' energy: -28.199 flat angles C4'-P-C4' energy: -32.313 flat angles P-C4'-P energy: -15.794 tors. eta vs tors. theta energy: -38.975 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: 1, replica: 7 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -702.363858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.363858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.162156 (E_RNA) where: Base-Base interactions energy: -496.663 where: short stacking energy: -208.707 Base-Backbone interact. energy: -0.096 local terms energy: -206.403145 where: bonds (distance) C4'-P energy: -30.712 bonds (distance) P-C4' energy: -32.628 flat angles C4'-P-C4' energy: -43.491 flat angles P-C4'-P energy: -33.973 tors. eta vs tors. theta energy: -65.599 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: 10 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -695.594020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.594020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.153133 (E_RNA) where: Base-Base interactions energy: -486.338 where: short stacking energy: -209.449 Base-Backbone interact. energy: -0.093 local terms energy: -209.721919 where: bonds (distance) C4'-P energy: -34.675 bonds (distance) P-C4' energy: -36.289 flat angles C4'-P-C4' energy: -41.726 flat angles P-C4'-P energy: -30.705 tors. eta vs tors. theta energy: -66.327 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: 3, replica: 3 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -672.913784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.913784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.384481 (E_RNA) where: Base-Base interactions energy: -474.794 where: short stacking energy: -192.171 Base-Backbone interact. energy: -0.020 local terms energy: -198.570247 where: bonds (distance) C4'-P energy: -33.441 bonds (distance) P-C4' energy: -34.941 flat angles C4'-P-C4' energy: -43.625 flat angles P-C4'-P energy: -29.621 tors. eta vs tors. theta energy: -56.941 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: 4, replica: 6 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -679.670379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.670379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.972931 (E_RNA) where: Base-Base interactions energy: -471.315 where: short stacking energy: -202.147 Base-Backbone interact. energy: 0.332 local terms energy: -208.989876 where: bonds (distance) C4'-P energy: -41.318 bonds (distance) P-C4' energy: -35.191 flat angles C4'-P-C4' energy: -39.576 flat angles P-C4'-P energy: -33.717 tors. eta vs tors. theta energy: -59.188 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -653.101832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.101832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.564663 (E_RNA) where: Base-Base interactions energy: -465.112 where: short stacking energy: -197.022 Base-Backbone interact. energy: -0.241 local terms energy: -188.211098 where: bonds (distance) C4'-P energy: -32.137 bonds (distance) P-C4' energy: -32.546 flat angles C4'-P-C4' energy: -35.487 flat angles P-C4'-P energy: -27.064 tors. eta vs tors. theta energy: -60.977 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: 1 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -644.622151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.622151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.408083 (E_RNA) where: Base-Base interactions energy: -462.914 where: short stacking energy: -186.323 Base-Backbone interact. energy: -0.444 local terms energy: -182.050120 where: bonds (distance) C4'-P energy: -26.878 bonds (distance) P-C4' energy: -42.523 flat angles C4'-P-C4' energy: -37.042 flat angles P-C4'-P energy: -19.854 tors. eta vs tors. theta energy: -55.754 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: 7, replica: 8 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -639.578468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.578468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.784050 (E_RNA) where: Base-Base interactions energy: -451.740 where: short stacking energy: -183.592 Base-Backbone interact. energy: -0.016 local terms energy: -189.028957 where: bonds (distance) C4'-P energy: -36.834 bonds (distance) P-C4' energy: -36.652 flat angles C4'-P-C4' energy: -34.397 flat angles P-C4'-P energy: -23.544 tors. eta vs tors. theta energy: -57.602 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: 8, replica: 2 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -609.396323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.396323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.522985 (E_RNA) where: Base-Base interactions energy: -423.966 where: short stacking energy: -163.443 Base-Backbone interact. energy: -0.873 local terms energy: -184.683913 where: bonds (distance) C4'-P energy: -25.889 bonds (distance) P-C4' energy: -34.955 flat angles C4'-P-C4' energy: -41.685 flat angles P-C4'-P energy: -27.764 tors. eta vs tors. theta energy: -54.391 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: 9, replica: 9 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -593.424459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.424459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.324728 (E_RNA) where: Base-Base interactions energy: -413.004 where: short stacking energy: -166.351 Base-Backbone interact. energy: -0.167 local terms energy: -181.154069 where: bonds (distance) C4'-P energy: -36.009 bonds (distance) P-C4' energy: -37.567 flat angles C4'-P-C4' energy: -31.714 flat angles P-C4'-P energy: -26.053 tors. eta vs tors. theta energy: -49.810 Dist. restrs. and SS energy: 0.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -526.860597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.860597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.797120 (E_RNA) where: Base-Base interactions energy: -366.544 where: short stacking energy: -153.538 Base-Backbone interact. energy: -0.704 local terms energy: -160.549772 where: bonds (distance) C4'-P energy: -29.811 bonds (distance) P-C4' energy: -29.408 flat angles C4'-P-C4' energy: -26.475 flat angles P-C4'-P energy: -26.938 tors. eta vs tors. theta energy: -47.918 Dist. restrs. and SS energy: 0.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -702.320778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.320778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.375419 (E_RNA) where: Base-Base interactions energy: -504.212 where: short stacking energy: -208.112 Base-Backbone interact. energy: -0.163 local terms energy: -199.000122 where: bonds (distance) C4'-P energy: -34.096 bonds (distance) P-C4' energy: -36.420 flat angles C4'-P-C4' energy: -44.052 flat angles P-C4'-P energy: -25.497 tors. eta vs tors. theta energy: -58.935 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: 2, replica: 10 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -689.940404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.940404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.104444 (E_RNA) where: Base-Base interactions energy: -487.269 where: short stacking energy: -211.062 Base-Backbone interact. energy: -0.486 local terms energy: -202.349351 where: bonds (distance) C4'-P energy: -33.856 bonds (distance) P-C4' energy: -36.036 flat angles C4'-P-C4' energy: -40.968 flat angles P-C4'-P energy: -24.052 tors. eta vs tors. theta energy: -67.437 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: 3 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -685.828465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.828465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.321205 (E_RNA) where: Base-Base interactions energy: -490.659 where: short stacking energy: -206.405 Base-Backbone interact. energy: -0.490 local terms energy: -195.172295 where: bonds (distance) C4'-P energy: -37.221 bonds (distance) P-C4' energy: -30.682 flat angles C4'-P-C4' energy: -40.592 flat angles P-C4'-P energy: -26.977 tors. eta vs tors. theta energy: -59.700 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -672.880175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.880175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.023380 (E_RNA) where: Base-Base interactions energy: -471.397 where: short stacking energy: -201.692 Base-Backbone interact. energy: -0.666 local terms energy: -200.960924 where: bonds (distance) C4'-P energy: -36.193 bonds (distance) P-C4' energy: -37.513 flat angles C4'-P-C4' energy: -43.374 flat angles P-C4'-P energy: -21.151 tors. eta vs tors. theta energy: -62.730 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: 5, replica: 4 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -653.622827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.622827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.929943 (E_RNA) where: Base-Base interactions energy: -458.993 where: short stacking energy: -189.367 Base-Backbone interact. energy: -0.157 local terms energy: -194.779337 where: bonds (distance) C4'-P energy: -35.849 bonds (distance) P-C4' energy: -33.228 flat angles C4'-P-C4' energy: -40.164 flat angles P-C4'-P energy: -27.962 tors. eta vs tors. theta energy: -57.576 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: 6, replica: 1 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -672.587339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.587339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.861935 (E_RNA) where: Base-Base interactions energy: -474.006 where: short stacking energy: -199.815 Base-Backbone interact. energy: -0.093 local terms energy: -198.762897 where: bonds (distance) C4'-P energy: -27.776 bonds (distance) P-C4' energy: -36.346 flat angles C4'-P-C4' energy: -37.341 flat angles P-C4'-P energy: -32.696 tors. eta vs tors. theta energy: -64.604 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: 7, replica: 8 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -641.653343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.653343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.813952 (E_RNA) where: Base-Base interactions energy: -450.870 where: short stacking energy: -189.039 Base-Backbone interact. energy: -0.009 local terms energy: -191.934696 where: bonds (distance) C4'-P energy: -31.139 bonds (distance) P-C4' energy: -38.177 flat angles C4'-P-C4' energy: -37.785 flat angles P-C4'-P energy: -20.711 tors. eta vs tors. theta energy: -64.123 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: 8, replica: 2 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -589.274162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.274162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.402988 (E_RNA) where: Base-Base interactions energy: -407.861 where: short stacking energy: -161.844 Base-Backbone interact. energy: -0.557 local terms energy: -180.984699 where: bonds (distance) C4'-P energy: -31.987 bonds (distance) P-C4' energy: -33.609 flat angles C4'-P-C4' energy: -39.745 flat angles P-C4'-P energy: -28.912 tors. eta vs tors. theta energy: -46.732 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: 9, replica: 9 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -605.747476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.747476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.989598 (E_RNA) where: Base-Base interactions energy: -430.614 where: short stacking energy: -165.300 Base-Backbone interact. energy: 0.030 local terms energy: -175.405395 where: bonds (distance) C4'-P energy: -33.840 bonds (distance) P-C4' energy: -39.017 flat angles C4'-P-C4' energy: -32.847 flat angles P-C4'-P energy: -26.277 tors. eta vs tors. theta energy: -43.425 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: 10, replica: 5 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -542.346029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.346029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.113895 (E_RNA) where: Base-Base interactions energy: -380.909 where: short stacking energy: -142.683 Base-Backbone interact. energy: 4.862 local terms energy: -167.067454 where: bonds (distance) C4'-P energy: -41.775 bonds (distance) P-C4' energy: -32.645 flat angles C4'-P-C4' energy: -30.867 flat angles P-C4'-P energy: -19.339 tors. eta vs tors. theta energy: -42.442 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: 1, replica: 7 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -707.486739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.486739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.849908 (E_RNA) where: Base-Base interactions energy: -500.869 where: short stacking energy: -206.964 Base-Backbone interact. energy: -0.221 local terms energy: -206.760343 where: bonds (distance) C4'-P energy: -33.376 bonds (distance) P-C4' energy: -37.591 flat angles C4'-P-C4' energy: -43.747 flat angles P-C4'-P energy: -29.995 tors. eta vs tors. theta energy: -62.052 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: 10 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -705.190787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.190787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.419353 (E_RNA) where: Base-Base interactions energy: -490.966 where: short stacking energy: -210.534 Base-Backbone interact. energy: -0.004 local terms energy: -214.449697 where: bonds (distance) C4'-P energy: -37.584 bonds (distance) P-C4' energy: -37.359 flat angles C4'-P-C4' energy: -44.334 flat angles P-C4'-P energy: -25.019 tors. eta vs tors. theta energy: -70.154 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: 3 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -682.491709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.491709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.850342 (E_RNA) where: Base-Base interactions energy: -483.431 where: short stacking energy: -194.232 Base-Backbone interact. energy: -0.154 local terms energy: -199.265550 where: bonds (distance) C4'-P energy: -32.592 bonds (distance) P-C4' energy: -37.942 flat angles C4'-P-C4' energy: -41.265 flat angles P-C4'-P energy: -32.315 tors. eta vs tors. theta energy: -55.152 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -679.923440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.923440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.284822 (E_RNA) where: Base-Base interactions energy: -465.890 where: short stacking energy: -200.018 Base-Backbone interact. energy: -0.050 local terms energy: -214.345138 where: bonds (distance) C4'-P energy: -38.927 bonds (distance) P-C4' energy: -40.442 flat angles C4'-P-C4' energy: -43.061 flat angles P-C4'-P energy: -29.848 tors. eta vs tors. theta energy: -62.067 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: 5, replica: 4 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -654.325309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.325309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.495083 (E_RNA) where: Base-Base interactions energy: -455.778 where: short stacking energy: -188.561 Base-Backbone interact. energy: -0.374 local terms energy: -198.343239 where: bonds (distance) C4'-P energy: -37.314 bonds (distance) P-C4' energy: -36.775 flat angles C4'-P-C4' energy: -40.097 flat angles P-C4'-P energy: -26.842 tors. eta vs tors. theta energy: -57.315 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: 8 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -650.059737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.059737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.644454 (E_RNA) where: Base-Base interactions energy: -462.025 where: short stacking energy: -183.286 Base-Backbone interact. energy: 2.078 local terms energy: -190.697116 where: bonds (distance) C4'-P energy: -31.474 bonds (distance) P-C4' energy: -32.217 flat angles C4'-P-C4' energy: -40.986 flat angles P-C4'-P energy: -27.174 tors. eta vs tors. theta energy: -58.846 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -646.772212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.772212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.598677 (E_RNA) where: Base-Base interactions energy: -452.246 where: short stacking energy: -176.487 Base-Backbone interact. energy: -0.147 local terms energy: -195.206577 where: bonds (distance) C4'-P energy: -33.205 bonds (distance) P-C4' energy: -33.819 flat angles C4'-P-C4' energy: -38.871 flat angles P-C4'-P energy: -28.456 tors. eta vs tors. theta energy: -60.855 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: 8, replica: 2 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -600.597595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.597595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.020504 (E_RNA) where: Base-Base interactions energy: -431.970 where: short stacking energy: -173.811 Base-Backbone interact. energy: -0.156 local terms energy: -168.895131 where: bonds (distance) C4'-P energy: -22.150 bonds (distance) P-C4' energy: -32.002 flat angles C4'-P-C4' energy: -34.013 flat angles P-C4'-P energy: -26.488 tors. eta vs tors. theta energy: -54.243 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: 9 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -602.284797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.284797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.837982 (E_RNA) where: Base-Base interactions energy: -428.343 where: short stacking energy: -166.238 Base-Backbone interact. energy: 1.446 local terms energy: -175.940090 where: bonds (distance) C4'-P energy: -35.201 bonds (distance) P-C4' energy: -25.940 flat angles C4'-P-C4' energy: -34.897 flat angles P-C4'-P energy: -27.962 tors. eta vs tors. theta energy: -51.939 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: 10, replica: 5 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -552.623522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.623522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.914109 (E_RNA) where: Base-Base interactions energy: -391.651 where: short stacking energy: -155.596 Base-Backbone interact. energy: -0.117 local terms energy: -161.146162 where: bonds (distance) C4'-P energy: -33.868 bonds (distance) P-C4' energy: -31.040 flat angles C4'-P-C4' energy: -37.531 flat angles P-C4'-P energy: -13.015 tors. eta vs tors. theta energy: -45.692 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: 10 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -712.918991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.918991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.492311 (E_RNA) where: Base-Base interactions energy: -501.427 where: short stacking energy: -212.561 Base-Backbone interact. energy: -0.007 local terms energy: -212.058672 where: bonds (distance) C4'-P energy: -41.704 bonds (distance) P-C4' energy: -33.233 flat angles C4'-P-C4' energy: -42.477 flat angles P-C4'-P energy: -27.241 tors. eta vs tors. theta energy: -67.403 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: 2, replica: 7 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -689.213350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.213350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.585253 (E_RNA) where: Base-Base interactions energy: -485.372 where: short stacking energy: -198.356 Base-Backbone interact. energy: 0.123 local terms energy: -204.336456 where: bonds (distance) C4'-P energy: -35.656 bonds (distance) P-C4' energy: -41.478 flat angles C4'-P-C4' energy: -37.870 flat angles P-C4'-P energy: -30.318 tors. eta vs tors. theta energy: -59.014 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -686.409178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.409178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.476930 (E_RNA) where: Base-Base interactions energy: -489.362 where: short stacking energy: -207.206 Base-Backbone interact. energy: -0.018 local terms energy: -197.096498 where: bonds (distance) C4'-P energy: -33.595 bonds (distance) P-C4' energy: -40.453 flat angles C4'-P-C4' energy: -38.167 flat angles P-C4'-P energy: -22.581 tors. eta vs tors. theta energy: -62.301 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: 4, replica: 6 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -689.502659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.502659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.072019 (E_RNA) where: Base-Base interactions energy: -484.514 where: short stacking energy: -212.456 Base-Backbone interact. energy: 1.535 local terms energy: -207.092631 where: bonds (distance) C4'-P energy: -35.831 bonds (distance) P-C4' energy: -33.986 flat angles C4'-P-C4' energy: -39.946 flat angles P-C4'-P energy: -30.002 tors. eta vs tors. theta energy: -67.328 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: 218 Temperature: 1.100000 Total energy: -662.136647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.136647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.007764 (E_RNA) where: Base-Base interactions energy: -479.846 where: short stacking energy: -186.705 Base-Backbone interact. energy: -0.129 local terms energy: -183.032780 where: bonds (distance) C4'-P energy: -27.430 bonds (distance) P-C4' energy: -27.122 flat angles C4'-P-C4' energy: -38.894 flat angles P-C4'-P energy: -24.953 tors. eta vs tors. theta energy: -64.634 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: 6, replica: 4 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -653.057689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.057689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.416839 (E_RNA) where: Base-Base interactions energy: -458.972 where: short stacking energy: -192.135 Base-Backbone interact. energy: -0.062 local terms energy: -194.382096 where: bonds (distance) C4'-P energy: -36.023 bonds (distance) P-C4' energy: -33.767 flat angles C4'-P-C4' energy: -40.750 flat angles P-C4'-P energy: -26.876 tors. eta vs tors. theta energy: -56.967 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -618.158499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.158499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.078972 (E_RNA) where: Base-Base interactions energy: -439.847 where: short stacking energy: -182.926 Base-Backbone interact. energy: -0.008 local terms energy: -179.223819 where: bonds (distance) C4'-P energy: -31.155 bonds (distance) P-C4' energy: -33.278 flat angles C4'-P-C4' energy: -40.252 flat angles P-C4'-P energy: -24.156 tors. eta vs tors. theta energy: -50.384 Dist. restrs. and SS energy: 0.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -607.255285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.255285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.476845 (E_RNA) where: Base-Base interactions energy: -424.766 where: short stacking energy: -170.191 Base-Backbone interact. energy: -0.238 local terms energy: -182.473508 where: bonds (distance) C4'-P energy: -30.939 bonds (distance) P-C4' energy: -38.242 flat angles C4'-P-C4' energy: -38.534 flat angles P-C4'-P energy: -25.675 tors. eta vs tors. theta energy: -49.084 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -592.152927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.152927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.315205 (E_RNA) where: Base-Base interactions energy: -401.062 where: short stacking energy: -174.865 Base-Backbone interact. energy: -0.148 local terms energy: -191.104273 where: bonds (distance) C4'-P energy: -33.858 bonds (distance) P-C4' energy: -31.241 flat angles C4'-P-C4' energy: -42.032 flat angles P-C4'-P energy: -23.002 tors. eta vs tors. theta energy: -60.972 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: 10, replica: 9 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -590.514347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.514347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.647436 (E_RNA) where: Base-Base interactions energy: -424.035 where: short stacking energy: -164.985 Base-Backbone interact. energy: -0.071 local terms energy: -166.541188 where: bonds (distance) C4'-P energy: -20.219 bonds (distance) P-C4' energy: -31.239 flat angles C4'-P-C4' energy: -35.961 flat angles P-C4'-P energy: -23.606 tors. eta vs tors. theta energy: -55.517 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: 1, replica: 10 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -711.441345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.441345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.850585 (E_RNA) where: Base-Base interactions energy: -500.769 where: short stacking energy: -213.481 Base-Backbone interact. energy: -0.003 local terms energy: -211.078204 where: bonds (distance) C4'-P energy: -35.624 bonds (distance) P-C4' energy: -39.821 flat angles C4'-P-C4' energy: -38.072 flat angles P-C4'-P energy: -32.164 tors. eta vs tors. theta energy: -65.397 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: 219 Temperature: 0.950000 Total energy: -692.497689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.497689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.622954 (E_RNA) where: Base-Base interactions energy: -488.874 where: short stacking energy: -211.445 Base-Backbone interact. energy: 0.028 local terms energy: -203.776416 where: bonds (distance) C4'-P energy: -33.812 bonds (distance) P-C4' energy: -38.128 flat angles C4'-P-C4' energy: -42.105 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -62.015 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: 3, replica: 7 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -669.171271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.171271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.386073 (E_RNA) where: Base-Base interactions energy: -473.397 where: short stacking energy: -189.497 Base-Backbone interact. energy: -0.219 local terms energy: -195.769458 where: bonds (distance) C4'-P energy: -35.539 bonds (distance) P-C4' energy: -38.110 flat angles C4'-P-C4' energy: -38.819 flat angles P-C4'-P energy: -27.860 tors. eta vs tors. theta energy: -55.442 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -671.086677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.086677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.225997 (E_RNA) where: Base-Base interactions energy: -467.269 where: short stacking energy: -194.079 Base-Backbone interact. energy: -0.306 local terms energy: -204.651210 where: bonds (distance) C4'-P energy: -32.572 bonds (distance) P-C4' energy: -31.205 flat angles C4'-P-C4' energy: -43.672 flat angles P-C4'-P energy: -33.372 tors. eta vs tors. theta energy: -63.830 Dist. restrs. and SS energy: 1.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -673.891383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.891383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.529483 (E_RNA) where: Base-Base interactions energy: -457.305 where: short stacking energy: -189.319 Base-Backbone interact. energy: -0.022 local terms energy: -217.201741 where: bonds (distance) C4'-P energy: -38.507 bonds (distance) P-C4' energy: -40.030 flat angles C4'-P-C4' energy: -45.552 flat angles P-C4'-P energy: -28.902 tors. eta vs tors. theta energy: -64.211 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: 6, replica: 4 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -642.194863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.194863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.118038 (E_RNA) where: Base-Base interactions energy: -465.200 where: short stacking energy: -186.657 Base-Backbone interact. energy: -0.109 local terms energy: -177.809361 where: bonds (distance) C4'-P energy: -30.899 bonds (distance) P-C4' energy: -23.451 flat angles C4'-P-C4' energy: -42.568 flat angles P-C4'-P energy: -23.093 tors. eta vs tors. theta energy: -57.798 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: 1 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -629.212968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.212968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.349353 (E_RNA) where: Base-Base interactions energy: -446.203 where: short stacking energy: -192.190 Base-Backbone interact. energy: -0.591 local terms energy: -182.555482 where: bonds (distance) C4'-P energy: -33.236 bonds (distance) P-C4' energy: -24.682 flat angles C4'-P-C4' energy: -36.146 flat angles P-C4'-P energy: -24.961 tors. eta vs tors. theta energy: -63.530 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: 8, replica: 2 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -604.726325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.726325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.913845 (E_RNA) where: Base-Base interactions energy: -434.756 where: short stacking energy: -175.640 Base-Backbone interact. energy: 2.592 local terms energy: -173.749875 where: bonds (distance) C4'-P energy: -17.389 bonds (distance) P-C4' energy: -31.080 flat angles C4'-P-C4' energy: -41.497 flat angles P-C4'-P energy: -29.797 tors. eta vs tors. theta energy: -53.987 Dist. restrs. and SS energy: 1.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -592.168427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.168427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.153030 (E_RNA) where: Base-Base interactions energy: -430.305 where: short stacking energy: -173.704 Base-Backbone interact. energy: -0.507 local terms energy: -162.341167 where: bonds (distance) C4'-P energy: -28.877 bonds (distance) P-C4' energy: -29.569 flat angles C4'-P-C4' energy: -28.387 flat angles P-C4'-P energy: -27.413 tors. eta vs tors. theta energy: -48.095 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: 10, replica: 9 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -589.850515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.850515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.092054 (E_RNA) where: Base-Base interactions energy: -412.157 where: short stacking energy: -170.672 Base-Backbone interact. energy: -0.090 local terms energy: -177.844929 where: bonds (distance) C4'-P energy: -29.087 bonds (distance) P-C4' energy: -37.706 flat angles C4'-P-C4' energy: -33.012 flat angles P-C4'-P energy: -25.303 tors. eta vs tors. theta energy: -52.737 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: 1, replica: 10 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -709.800414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.800414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.246030 (E_RNA) where: Base-Base interactions energy: -491.132 where: short stacking energy: -217.670 Base-Backbone interact. energy: 1.122 local terms energy: -220.236021 where: bonds (distance) C4'-P energy: -38.163 bonds (distance) P-C4' energy: -38.196 flat angles C4'-P-C4' energy: -43.710 flat angles P-C4'-P energy: -29.535 tors. eta vs tors. theta energy: -70.631 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: 2, replica: 3 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -693.430837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.430837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.737655 (E_RNA) where: Base-Base interactions energy: -486.410 where: short stacking energy: -200.735 Base-Backbone interact. energy: -0.593 local terms energy: -206.735218 where: bonds (distance) C4'-P energy: -38.150 bonds (distance) P-C4' energy: -34.918 flat angles C4'-P-C4' energy: -43.196 flat angles P-C4'-P energy: -25.996 tors. eta vs tors. theta energy: -64.474 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: 8 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -662.507720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.507720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.090407 (E_RNA) where: Base-Base interactions energy: -456.807 where: short stacking energy: -190.853 Base-Backbone interact. energy: -0.183 local terms energy: -206.100981 where: bonds (distance) C4'-P energy: -36.081 bonds (distance) P-C4' energy: -41.287 flat angles C4'-P-C4' energy: -38.309 flat angles P-C4'-P energy: -31.049 tors. eta vs tors. theta energy: -59.375 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -673.106867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.106867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.911043 (E_RNA) where: Base-Base interactions energy: -472.021 where: short stacking energy: -198.108 Base-Backbone interact. energy: -0.155 local terms energy: -201.734883 where: bonds (distance) C4'-P energy: -32.592 bonds (distance) P-C4' energy: -36.892 flat angles C4'-P-C4' energy: -48.660 flat angles P-C4'-P energy: -26.349 tors. eta vs tors. theta energy: -57.242 Dist. restrs. and SS energy: 0.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -647.238070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.238070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.214397 (E_RNA) where: Base-Base interactions energy: -457.912 where: short stacking energy: -186.257 Base-Backbone interact. energy: -0.141 local terms energy: -191.160943 where: bonds (distance) C4'-P energy: -27.333 bonds (distance) P-C4' energy: -34.574 flat angles C4'-P-C4' energy: -41.918 flat angles P-C4'-P energy: -29.050 tors. eta vs tors. theta energy: -58.286 Dist. restrs. and SS energy: 1.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -650.601503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.601503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.818233 (E_RNA) where: Base-Base interactions energy: -463.144 where: short stacking energy: -187.253 Base-Backbone interact. energy: -1.020 local terms energy: -186.654222 where: bonds (distance) C4'-P energy: -37.098 bonds (distance) P-C4' energy: -26.968 flat angles C4'-P-C4' energy: -37.198 flat angles P-C4'-P energy: -27.704 tors. eta vs tors. theta energy: -57.686 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -610.060972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.060972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.470625 (E_RNA) where: Base-Base interactions energy: -427.582 where: short stacking energy: -174.493 Base-Backbone interact. energy: -0.218 local terms energy: -182.671462 where: bonds (distance) C4'-P energy: -34.465 bonds (distance) P-C4' energy: -28.252 flat angles C4'-P-C4' energy: -38.905 flat angles P-C4'-P energy: -27.577 tors. eta vs tors. theta energy: -53.472 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: 8, replica: 1 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -608.329219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.329219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.705991 (E_RNA) where: Base-Base interactions energy: -422.508 where: short stacking energy: -175.650 Base-Backbone interact. energy: -0.009 local terms energy: -186.189023 where: bonds (distance) C4'-P energy: -33.604 bonds (distance) P-C4' energy: -33.753 flat angles C4'-P-C4' energy: -40.483 flat angles P-C4'-P energy: -25.048 tors. eta vs tors. theta energy: -53.300 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: 220 Temperature: 1.300000 Total energy: -602.552356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.552356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.137662 (E_RNA) where: Base-Base interactions energy: -426.265 where: short stacking energy: -179.913 Base-Backbone interact. energy: -0.336 local terms energy: -176.536376 where: bonds (distance) C4'-P energy: -35.526 bonds (distance) P-C4' energy: -33.804 flat angles C4'-P-C4' energy: -31.750 flat angles P-C4'-P energy: -22.277 tors. eta vs tors. theta energy: -53.179 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: 220 Temperature: 1.350000 Total energy: -532.960617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.960617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.961372 (E_RNA) where: Base-Base interactions energy: -391.456 where: short stacking energy: -159.673 Base-Backbone interact. energy: -0.247 local terms energy: -142.258862 where: bonds (distance) C4'-P energy: -21.378 bonds (distance) P-C4' energy: -32.388 flat angles C4'-P-C4' energy: -22.676 flat angles P-C4'-P energy: -19.508 tors. eta vs tors. theta energy: -46.309 Dist. restrs. and SS energy: 1.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -709.641440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.641440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.213503 (E_RNA) where: Base-Base interactions energy: -487.193 where: short stacking energy: -209.394 Base-Backbone interact. energy: -0.290 local terms energy: -222.729842 where: bonds (distance) C4'-P energy: -38.936 bonds (distance) P-C4' energy: -45.035 flat angles C4'-P-C4' energy: -41.372 flat angles P-C4'-P energy: -30.958 tors. eta vs tors. theta energy: -66.429 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: 2, replica: 8 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -689.676058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.676058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.920620 (E_RNA) where: Base-Base interactions energy: -481.584 where: short stacking energy: -202.016 Base-Backbone interact. energy: -0.836 local terms energy: -207.500500 where: bonds (distance) C4'-P energy: -33.547 bonds (distance) P-C4' energy: -38.836 flat angles C4'-P-C4' energy: -42.672 flat angles P-C4'-P energy: -34.145 tors. eta vs tors. theta energy: -58.301 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: 3 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -668.887545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.887545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.236036 (E_RNA) where: Base-Base interactions energy: -469.292 where: short stacking energy: -185.595 Base-Backbone interact. energy: -0.102 local terms energy: -199.842167 where: bonds (distance) C4'-P energy: -29.854 bonds (distance) P-C4' energy: -40.576 flat angles C4'-P-C4' energy: -42.428 flat angles P-C4'-P energy: -27.297 tors. eta vs tors. theta energy: -59.688 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: 6 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -685.959346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.959346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.660073 (E_RNA) where: Base-Base interactions energy: -476.035 where: short stacking energy: -198.983 Base-Backbone interact. energy: -0.229 local terms energy: -210.396060 where: bonds (distance) C4'-P energy: -35.599 bonds (distance) P-C4' energy: -39.603 flat angles C4'-P-C4' energy: -43.828 flat angles P-C4'-P energy: -26.796 tors. eta vs tors. theta energy: -64.570 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -646.222785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.222785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.625152 (E_RNA) where: Base-Base interactions energy: -461.279 where: short stacking energy: -183.226 Base-Backbone interact. energy: 0.784 local terms energy: -186.130854 where: bonds (distance) C4'-P energy: -27.557 bonds (distance) P-C4' energy: -37.311 flat angles C4'-P-C4' energy: -39.214 flat angles P-C4'-P energy: -33.184 tors. eta vs tors. theta energy: -48.864 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -643.589745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.589745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.018730 (E_RNA) where: Base-Base interactions energy: -459.842 where: short stacking energy: -202.055 Base-Backbone interact. energy: -0.032 local terms energy: -184.144809 where: bonds (distance) C4'-P energy: -27.590 bonds (distance) P-C4' energy: -24.582 flat angles C4'-P-C4' energy: -40.619 flat angles P-C4'-P energy: -24.138 tors. eta vs tors. theta energy: -67.216 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: 7, replica: 4 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -621.994709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.994709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.179751 (E_RNA) where: Base-Base interactions energy: -433.078 where: short stacking energy: -179.308 Base-Backbone interact. energy: -0.228 local terms energy: -188.873645 where: bonds (distance) C4'-P energy: -36.307 bonds (distance) P-C4' energy: -37.595 flat angles C4'-P-C4' energy: -39.635 flat angles P-C4'-P energy: -23.360 tors. eta vs tors. theta energy: -51.976 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: 8, replica: 9 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -608.164471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.164471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.897963 (E_RNA) where: Base-Base interactions energy: -431.398 where: short stacking energy: -173.146 Base-Backbone interact. energy: -0.129 local terms energy: -177.371041 where: bonds (distance) C4'-P energy: -28.550 bonds (distance) P-C4' energy: -32.133 flat angles C4'-P-C4' energy: -40.107 flat angles P-C4'-P energy: -25.590 tors. eta vs tors. theta energy: -50.991 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -575.135692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.135692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.664784 (E_RNA) where: Base-Base interactions energy: -413.200 where: short stacking energy: -165.859 Base-Backbone interact. energy: -0.907 local terms energy: -161.557884 where: bonds (distance) C4'-P energy: -32.843 bonds (distance) P-C4' energy: -26.072 flat angles C4'-P-C4' energy: -32.216 flat angles P-C4'-P energy: -21.763 tors. eta vs tors. theta energy: -48.665 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: 221 Temperature: 1.350000 Total energy: -531.753957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.753957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.968162 (E_RNA) where: Base-Base interactions energy: -361.353 where: short stacking energy: -141.062 Base-Backbone interact. energy: -0.230 local terms energy: -170.384940 where: bonds (distance) C4'-P energy: -36.575 bonds (distance) P-C4' energy: -31.317 flat angles C4'-P-C4' energy: -34.238 flat angles P-C4'-P energy: -29.126 tors. eta vs tors. theta energy: -39.129 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: 10 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -710.392041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.392041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.653601 (E_RNA) where: Base-Base interactions energy: -489.164 where: short stacking energy: -213.604 Base-Backbone interact. energy: -0.080 local terms energy: -221.409312 where: bonds (distance) C4'-P energy: -40.588 bonds (distance) P-C4' energy: -42.460 flat angles C4'-P-C4' energy: -43.911 flat angles P-C4'-P energy: -31.371 tors. eta vs tors. theta energy: -63.079 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -696.717367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.717367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.195085 (E_RNA) where: Base-Base interactions energy: -487.272 where: short stacking energy: -206.278 Base-Backbone interact. energy: -0.153 local terms energy: -209.770457 where: bonds (distance) C4'-P energy: -36.844 bonds (distance) P-C4' energy: -38.572 flat angles C4'-P-C4' energy: -43.828 flat angles P-C4'-P energy: -30.855 tors. eta vs tors. theta energy: -59.670 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: 6 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -709.278062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.278062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.655925 (E_RNA) where: Base-Base interactions energy: -494.442 where: short stacking energy: -199.992 Base-Backbone interact. energy: -0.012 local terms energy: -215.201720 where: bonds (distance) C4'-P energy: -35.369 bonds (distance) P-C4' energy: -39.284 flat angles C4'-P-C4' energy: -42.020 flat angles P-C4'-P energy: -32.710 tors. eta vs tors. theta energy: -65.818 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -670.169053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.169053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.855419 (E_RNA) where: Base-Base interactions energy: -487.736 where: short stacking energy: -201.171 Base-Backbone interact. energy: -0.100 local terms energy: -183.019196 where: bonds (distance) C4'-P energy: -33.755 bonds (distance) P-C4' energy: -24.413 flat angles C4'-P-C4' energy: -43.865 flat angles P-C4'-P energy: -19.491 tors. eta vs tors. theta energy: -61.495 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -661.942327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.942327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.219907 (E_RNA) where: Base-Base interactions energy: -461.163 where: short stacking energy: -186.736 Base-Backbone interact. energy: 2.870 local terms energy: -203.927373 where: bonds (distance) C4'-P energy: -32.217 bonds (distance) P-C4' energy: -37.725 flat angles C4'-P-C4' energy: -43.972 flat angles P-C4'-P energy: -31.410 tors. eta vs tors. theta energy: -58.603 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: 7 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -633.809609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.809609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.572342 (E_RNA) where: Base-Base interactions energy: -452.911 where: short stacking energy: -197.154 Base-Backbone interact. energy: -0.145 local terms energy: -181.515783 where: bonds (distance) C4'-P energy: -32.140 bonds (distance) P-C4' energy: -37.944 flat angles C4'-P-C4' energy: -33.012 flat angles P-C4'-P energy: -21.073 tors. eta vs tors. theta energy: -57.347 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: 222 Temperature: 1.200000 Total energy: -616.114808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.114808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.653791 (E_RNA) where: Base-Base interactions energy: -443.259 where: short stacking energy: -170.350 Base-Backbone interact. energy: -0.108 local terms energy: -173.286743 where: bonds (distance) C4'-P energy: -24.836 bonds (distance) P-C4' energy: -32.191 flat angles C4'-P-C4' energy: -37.046 flat angles P-C4'-P energy: -24.162 tors. eta vs tors. theta energy: -55.051 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: 9 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -590.312470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.312470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.687331 (E_RNA) where: Base-Base interactions energy: -412.358 where: short stacking energy: -157.298 Base-Backbone interact. energy: -0.296 local terms energy: -178.034117 where: bonds (distance) C4'-P energy: -34.457 bonds (distance) P-C4' energy: -41.051 flat angles C4'-P-C4' energy: -35.985 flat angles P-C4'-P energy: -19.522 tors. eta vs tors. theta energy: -47.020 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: 9, replica: 1 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -593.967909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.967909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.727037 (E_RNA) where: Base-Base interactions energy: -415.819 where: short stacking energy: -174.041 Base-Backbone interact. energy: -0.082 local terms energy: -178.825750 where: bonds (distance) C4'-P energy: -31.611 bonds (distance) P-C4' energy: -29.391 flat angles C4'-P-C4' energy: -39.710 flat angles P-C4'-P energy: -19.385 tors. eta vs tors. theta energy: -58.729 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: 5 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -501.394912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.394912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.895657 (E_RNA) where: Base-Base interactions energy: -355.617 where: short stacking energy: -147.214 Base-Backbone interact. energy: -1.579 local terms energy: -145.699474 where: bonds (distance) C4'-P energy: -26.081 bonds (distance) P-C4' energy: -28.253 flat angles C4'-P-C4' energy: -27.956 flat angles P-C4'-P energy: -24.352 tors. eta vs tors. theta energy: -39.058 Dist. restrs. and SS energy: 1.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -709.967145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.967145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.456007 (E_RNA) where: Base-Base interactions energy: -508.891 where: short stacking energy: -200.496 Base-Backbone interact. energy: -0.039 local terms energy: -201.526493 where: bonds (distance) C4'-P energy: -35.191 bonds (distance) P-C4' energy: -36.399 flat angles C4'-P-C4' energy: -37.948 flat angles P-C4'-P energy: -23.818 tors. eta vs tors. theta energy: -68.171 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -690.513480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.513480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.686161 (E_RNA) where: Base-Base interactions energy: -481.015 where: short stacking energy: -207.089 Base-Backbone interact. energy: -0.093 local terms energy: -209.578216 where: bonds (distance) C4'-P energy: -34.856 bonds (distance) P-C4' energy: -35.059 flat angles C4'-P-C4' energy: -42.752 flat angles P-C4'-P energy: -32.650 tors. eta vs tors. theta energy: -64.262 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: 6 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -683.519026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.519026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.723949 (E_RNA) where: Base-Base interactions energy: -474.046 where: short stacking energy: -192.323 Base-Backbone interact. energy: -2.004 local terms energy: -207.674053 where: bonds (distance) C4'-P energy: -40.452 bonds (distance) P-C4' energy: -35.071 flat angles C4'-P-C4' energy: -40.483 flat angles P-C4'-P energy: -27.175 tors. eta vs tors. theta energy: -64.494 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: 2 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -653.709655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.709655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.226822 (E_RNA) where: Base-Base interactions energy: -454.641 where: short stacking energy: -198.958 Base-Backbone interact. energy: -0.038 local terms energy: -199.548237 where: bonds (distance) C4'-P energy: -35.507 bonds (distance) P-C4' energy: -32.195 flat angles C4'-P-C4' energy: -40.432 flat angles P-C4'-P energy: -35.197 tors. eta vs tors. theta energy: -56.217 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -626.923706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.923706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.014459 (E_RNA) where: Base-Base interactions energy: -447.264 where: short stacking energy: -181.663 Base-Backbone interact. energy: -0.556 local terms energy: -179.194769 where: bonds (distance) C4'-P energy: -24.361 bonds (distance) P-C4' energy: -33.160 flat angles C4'-P-C4' energy: -37.642 flat angles P-C4'-P energy: -26.704 tors. eta vs tors. theta energy: -57.328 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: 6, replica: 4 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -644.376825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.376825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.740290 (E_RNA) where: Base-Base interactions energy: -453.598 where: short stacking energy: -185.903 Base-Backbone interact. energy: -0.424 local terms energy: -190.718680 where: bonds (distance) C4'-P energy: -37.646 bonds (distance) P-C4' energy: -34.214 flat angles C4'-P-C4' energy: -39.942 flat angles P-C4'-P energy: -26.129 tors. eta vs tors. theta energy: -52.787 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: 7 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -636.494840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.494840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.765779 (E_RNA) where: Base-Base interactions energy: -447.192 where: short stacking energy: -184.672 Base-Backbone interact. energy: 0.283 local terms energy: -189.856687 where: bonds (distance) C4'-P energy: -22.219 bonds (distance) P-C4' energy: -36.463 flat angles C4'-P-C4' energy: -44.468 flat angles P-C4'-P energy: -25.566 tors. eta vs tors. theta energy: -61.140 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -615.381076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.381076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.742006 (E_RNA) where: Base-Base interactions energy: -440.355 where: short stacking energy: -167.108 Base-Backbone interact. energy: -0.323 local terms energy: -175.063969 where: bonds (distance) C4'-P energy: -33.281 bonds (distance) P-C4' energy: -34.981 flat angles C4'-P-C4' energy: -30.090 flat angles P-C4'-P energy: -26.963 tors. eta vs tors. theta energy: -49.748 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: 9, replica: 9 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -581.891189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.891189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.583360 (E_RNA) where: Base-Base interactions energy: -410.921 where: short stacking energy: -153.218 Base-Backbone interact. energy: -0.209 local terms energy: -171.453883 where: bonds (distance) C4'-P energy: -29.477 bonds (distance) P-C4' energy: -30.565 flat angles C4'-P-C4' energy: -36.690 flat angles P-C4'-P energy: -30.131 tors. eta vs tors. theta energy: -44.590 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: 10, replica: 5 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -529.927329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.927329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.406197 (E_RNA) where: Base-Base interactions energy: -373.568 where: short stacking energy: -147.900 Base-Backbone interact. energy: -0.336 local terms energy: -156.501623 where: bonds (distance) C4'-P energy: -23.628 bonds (distance) P-C4' energy: -34.177 flat angles C4'-P-C4' energy: -32.280 flat angles P-C4'-P energy: -22.970 tors. eta vs tors. theta energy: -43.447 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: 1, replica: 10 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -723.773171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.773171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.931995 (E_RNA) where: Base-Base interactions energy: -511.174 where: short stacking energy: -217.408 Base-Backbone interact. energy: -0.103 local terms energy: -212.655725 where: bonds (distance) C4'-P energy: -36.535 bonds (distance) P-C4' energy: -34.933 flat angles C4'-P-C4' energy: -44.708 flat angles P-C4'-P energy: -27.127 tors. eta vs tors. theta energy: -69.354 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: 8 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -681.052810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.052810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.256917 (E_RNA) where: Base-Base interactions energy: -472.249 where: short stacking energy: -202.224 Base-Backbone interact. energy: -0.127 local terms energy: -208.880715 where: bonds (distance) C4'-P energy: -37.320 bonds (distance) P-C4' energy: -37.389 flat angles C4'-P-C4' energy: -42.562 flat angles P-C4'-P energy: -28.177 tors. eta vs tors. theta energy: -63.433 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: 2 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -669.738183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.738183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.565671 (E_RNA) where: Base-Base interactions energy: -467.788 where: short stacking energy: -190.313 Base-Backbone interact. energy: -0.256 local terms energy: -202.521323 where: bonds (distance) C4'-P energy: -36.785 bonds (distance) P-C4' energy: -34.543 flat angles C4'-P-C4' energy: -41.317 flat angles P-C4'-P energy: -32.708 tors. eta vs tors. theta energy: -57.168 Dist. restrs. and SS energy: 0.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -673.288422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.288422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.369483 (E_RNA) where: Base-Base interactions energy: -476.762 where: short stacking energy: -183.521 Base-Backbone interact. energy: 3.001 local terms energy: -200.608586 where: bonds (distance) C4'-P energy: -35.282 bonds (distance) P-C4' energy: -40.923 flat angles C4'-P-C4' energy: -39.049 flat angles P-C4'-P energy: -23.525 tors. eta vs tors. theta energy: -61.828 Dist. restrs. and SS energy: 1.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -652.009667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.009667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.409358 (E_RNA) where: Base-Base interactions energy: -459.193 where: short stacking energy: -187.732 Base-Backbone interact. energy: -0.049 local terms energy: -193.167277 where: bonds (distance) C4'-P energy: -31.050 bonds (distance) P-C4' energy: -29.446 flat angles C4'-P-C4' energy: -41.911 flat angles P-C4'-P energy: -26.888 tors. eta vs tors. theta energy: -63.872 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: 3 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -622.799038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.799038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.247186 (E_RNA) where: Base-Base interactions energy: -445.549 where: short stacking energy: -170.310 Base-Backbone interact. energy: -0.240 local terms energy: -177.458403 where: bonds (distance) C4'-P energy: -29.001 bonds (distance) P-C4' energy: -33.284 flat angles C4'-P-C4' energy: -42.014 flat angles P-C4'-P energy: -21.243 tors. eta vs tors. theta energy: -51.917 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: 7, replica: 1 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -628.567059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.567059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.964618 (E_RNA) where: Base-Base interactions energy: -447.278 where: short stacking energy: -184.195 Base-Backbone interact. energy: -0.061 local terms energy: -181.626068 where: bonds (distance) C4'-P energy: -29.727 bonds (distance) P-C4' energy: -36.844 flat angles C4'-P-C4' energy: -33.025 flat angles P-C4'-P energy: -29.530 tors. eta vs tors. theta energy: -52.501 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: 7 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -619.796305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.796305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.321137 (E_RNA) where: Base-Base interactions energy: -434.723 where: short stacking energy: -180.960 Base-Backbone interact. energy: -1.702 local terms energy: -183.895790 where: bonds (distance) C4'-P energy: -32.330 bonds (distance) P-C4' energy: -31.679 flat angles C4'-P-C4' energy: -41.621 flat angles P-C4'-P energy: -23.763 tors. eta vs tors. theta energy: -54.502 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: 9 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -555.473056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.473056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.139281 (E_RNA) where: Base-Base interactions energy: -390.275 where: short stacking energy: -152.748 Base-Backbone interact. energy: 0.900 local terms energy: -166.764097 where: bonds (distance) C4'-P energy: -33.429 bonds (distance) P-C4' energy: -36.093 flat angles C4'-P-C4' energy: -31.208 flat angles P-C4'-P energy: -20.475 tors. eta vs tors. theta energy: -45.558 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: 10, replica: 5 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -500.260583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.260583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.773994 (E_RNA) where: Base-Base interactions energy: -358.116 where: short stacking energy: -130.045 Base-Backbone interact. energy: -0.684 local terms energy: -142.974438 where: bonds (distance) C4'-P energy: -30.536 bonds (distance) P-C4' energy: -27.673 flat angles C4'-P-C4' energy: -34.371 flat angles P-C4'-P energy: -20.024 tors. eta vs tors. theta energy: -30.372 Dist. restrs. and SS energy: 1.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -711.343885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.343885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.533328 (E_RNA) where: Base-Base interactions energy: -498.708 where: short stacking energy: -207.685 Base-Backbone interact. energy: 0.104 local terms energy: -212.928653 where: bonds (distance) C4'-P energy: -29.638 bonds (distance) P-C4' energy: -39.612 flat angles C4'-P-C4' energy: -44.265 flat angles P-C4'-P energy: -31.939 tors. eta vs tors. theta energy: -67.475 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: 2, replica: 2 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -683.881678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.881678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.024623 (E_RNA) where: Base-Base interactions energy: -472.154 where: short stacking energy: -195.605 Base-Backbone interact. energy: -0.125 local terms energy: -211.745165 where: bonds (distance) C4'-P energy: -43.432 bonds (distance) P-C4' energy: -36.840 flat angles C4'-P-C4' energy: -42.886 flat angles P-C4'-P energy: -27.342 tors. eta vs tors. theta energy: -61.246 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: 8 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -678.844956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.844956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.992638 (E_RNA) where: Base-Base interactions energy: -484.789 where: short stacking energy: -203.529 Base-Backbone interact. energy: -0.021 local terms energy: -194.182305 where: bonds (distance) C4'-P energy: -33.712 bonds (distance) P-C4' energy: -33.990 flat angles C4'-P-C4' energy: -36.498 flat angles P-C4'-P energy: -28.129 tors. eta vs tors. theta energy: -61.852 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: 4, replica: 6 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -666.221395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.221395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.898877 (E_RNA) where: Base-Base interactions energy: -478.744 where: short stacking energy: -200.015 Base-Backbone interact. energy: -1.859 local terms energy: -186.295812 where: bonds (distance) C4'-P energy: -23.959 bonds (distance) P-C4' energy: -31.654 flat angles C4'-P-C4' energy: -42.108 flat angles P-C4'-P energy: -24.441 tors. eta vs tors. theta energy: -64.134 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: 4 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -669.910642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.910642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.206989 (E_RNA) where: Base-Base interactions energy: -473.629 where: short stacking energy: -196.677 Base-Backbone interact. energy: -0.381 local terms energy: -196.196573 where: bonds (distance) C4'-P energy: -36.916 bonds (distance) P-C4' energy: -30.010 flat angles C4'-P-C4' energy: -40.895 flat angles P-C4'-P energy: -28.716 tors. eta vs tors. theta energy: -59.660 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: 1 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -641.324186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.324186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.052204 (E_RNA) where: Base-Base interactions energy: -454.899 where: short stacking energy: -188.244 Base-Backbone interact. energy: -0.010 local terms energy: -187.142959 where: bonds (distance) C4'-P energy: -30.304 bonds (distance) P-C4' energy: -36.639 flat angles C4'-P-C4' energy: -34.905 flat angles P-C4'-P energy: -25.590 tors. eta vs tors. theta energy: -59.705 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -601.858858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.858858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.460009 (E_RNA) where: Base-Base interactions energy: -435.366 where: short stacking energy: -172.793 Base-Backbone interact. energy: -0.608 local terms energy: -166.486620 where: bonds (distance) C4'-P energy: -33.016 bonds (distance) P-C4' energy: -30.872 flat angles C4'-P-C4' energy: -31.914 flat angles P-C4'-P energy: -22.202 tors. eta vs tors. theta energy: -48.482 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: 7 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -586.688127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.688127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.669234 (E_RNA) where: Base-Base interactions energy: -417.837 where: short stacking energy: -173.373 Base-Backbone interact. energy: -0.177 local terms energy: -169.654997 where: bonds (distance) C4'-P energy: -30.703 bonds (distance) P-C4' energy: -30.385 flat angles C4'-P-C4' energy: -36.024 flat angles P-C4'-P energy: -23.348 tors. eta vs tors. theta energy: -49.196 Dist. restrs. and SS energy: 0.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -549.505221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.505221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.811699 (E_RNA) where: Base-Base interactions energy: -377.786 where: short stacking energy: -158.583 Base-Backbone interact. energy: -1.698 local terms energy: -171.328284 where: bonds (distance) C4'-P energy: -34.272 bonds (distance) P-C4' energy: -37.313 flat angles C4'-P-C4' energy: -34.703 flat angles P-C4'-P energy: -23.464 tors. eta vs tors. theta energy: -41.575 Dist. restrs. and SS energy: 1.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -494.640748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.640748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.881673 (E_RNA) where: Base-Base interactions energy: -336.912 where: short stacking energy: -140.989 Base-Backbone interact. energy: -0.381 local terms energy: -162.589026 where: bonds (distance) C4'-P energy: -26.575 bonds (distance) P-C4' energy: -31.980 flat angles C4'-P-C4' energy: -39.734 flat angles P-C4'-P energy: -24.832 tors. eta vs tors. theta energy: -39.469 Dist. restrs. and SS energy: 5.241 (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: 226 Temperature: 0.900000 Total energy: -707.913206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.913206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.428012 (E_RNA) where: Base-Base interactions energy: -506.799 where: short stacking energy: -201.230 Base-Backbone interact. energy: -0.057 local terms energy: -201.572825 where: bonds (distance) C4'-P energy: -35.872 bonds (distance) P-C4' energy: -40.194 flat angles C4'-P-C4' energy: -42.451 flat angles P-C4'-P energy: -22.359 tors. eta vs tors. theta energy: -60.696 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: 2, replica: 10 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -706.301915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.301915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.125741 (E_RNA) where: Base-Base interactions energy: -490.355 where: short stacking energy: -211.035 Base-Backbone interact. energy: -0.457 local terms energy: -216.313968 where: bonds (distance) C4'-P energy: -43.777 bonds (distance) P-C4' energy: -30.143 flat angles C4'-P-C4' energy: -42.645 flat angles P-C4'-P energy: -32.223 tors. eta vs tors. theta energy: -67.525 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: 8 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -686.681174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.681174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.192981 (E_RNA) where: Base-Base interactions energy: -492.151 where: short stacking energy: -191.906 Base-Backbone interact. energy: -0.072 local terms energy: -194.970720 where: bonds (distance) C4'-P energy: -29.233 bonds (distance) P-C4' energy: -31.547 flat angles C4'-P-C4' energy: -42.129 flat angles P-C4'-P energy: -29.031 tors. eta vs tors. theta energy: -63.030 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -672.584405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.584405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.818831 (E_RNA) where: Base-Base interactions energy: -476.580 where: short stacking energy: -193.808 Base-Backbone interact. energy: -0.120 local terms energy: -196.118568 where: bonds (distance) C4'-P energy: -30.375 bonds (distance) P-C4' energy: -34.260 flat angles C4'-P-C4' energy: -39.272 flat angles P-C4'-P energy: -28.543 tors. eta vs tors. theta energy: -63.669 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -656.306023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.306023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.691197 (E_RNA) where: Base-Base interactions energy: -465.344 where: short stacking energy: -186.888 Base-Backbone interact. energy: -1.675 local terms energy: -189.672636 where: bonds (distance) C4'-P energy: -36.177 bonds (distance) P-C4' energy: -31.649 flat angles C4'-P-C4' energy: -34.476 flat angles P-C4'-P energy: -26.937 tors. eta vs tors. theta energy: -60.433 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: 6, replica: 4 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -652.174803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.174803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.198401 (E_RNA) where: Base-Base interactions energy: -459.909 where: short stacking energy: -187.339 Base-Backbone interact. energy: -0.049 local terms energy: -193.240443 where: bonds (distance) C4'-P energy: -34.954 bonds (distance) P-C4' energy: -31.529 flat angles C4'-P-C4' energy: -37.378 flat angles P-C4'-P energy: -26.641 tors. eta vs tors. theta energy: -62.740 Dist. restrs. and SS energy: 1.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -627.977753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.977753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.714537 (E_RNA) where: Base-Base interactions energy: -442.901 where: short stacking energy: -172.174 Base-Backbone interact. energy: -0.856 local terms energy: -184.957672 where: bonds (distance) C4'-P energy: -40.743 bonds (distance) P-C4' energy: -31.814 flat angles C4'-P-C4' energy: -35.593 flat angles P-C4'-P energy: -21.285 tors. eta vs tors. theta energy: -55.522 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -584.695915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.695915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.585148 (E_RNA) where: Base-Base interactions energy: -410.251 where: short stacking energy: -163.446 Base-Backbone interact. energy: -0.214 local terms energy: -175.119778 where: bonds (distance) C4'-P energy: -38.994 bonds (distance) P-C4' energy: -28.615 flat angles C4'-P-C4' energy: -29.403 flat angles P-C4'-P energy: -21.261 tors. eta vs tors. theta energy: -56.847 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: 9 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -567.130772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.130772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.760612 (E_RNA) where: Base-Base interactions energy: -398.351 where: short stacking energy: -157.219 Base-Backbone interact. energy: -0.468 local terms energy: -168.941998 where: bonds (distance) C4'-P energy: -22.407 bonds (distance) P-C4' energy: -38.389 flat angles C4'-P-C4' energy: -41.833 flat angles P-C4'-P energy: -22.410 tors. eta vs tors. theta energy: -43.903 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: 226 Temperature: 1.350000 Total energy: -532.217166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.217166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.822492 (E_RNA) where: Base-Base interactions energy: -385.819 where: short stacking energy: -151.762 Base-Backbone interact. energy: -0.413 local terms energy: -149.590371 where: bonds (distance) C4'-P energy: -33.966 bonds (distance) P-C4' energy: -32.361 flat angles C4'-P-C4' energy: -32.722 flat angles P-C4'-P energy: -13.178 tors. eta vs tors. theta energy: -37.364 Dist. restrs. and SS energy: 3.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -709.883720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.883720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.535180 (E_RNA) where: Base-Base interactions energy: -508.427 where: short stacking energy: -209.998 Base-Backbone interact. energy: -1.316 local terms energy: -200.792500 where: bonds (distance) C4'-P energy: -34.052 bonds (distance) P-C4' energy: -32.948 flat angles C4'-P-C4' energy: -41.726 flat angles P-C4'-P energy: -29.363 tors. eta vs tors. theta energy: -62.703 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: 10 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -701.187711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.187711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.530681 (E_RNA) where: Base-Base interactions energy: -489.588 where: short stacking energy: -203.475 Base-Backbone interact. energy: -0.002 local terms energy: -211.940868 where: bonds (distance) C4'-P energy: -33.933 bonds (distance) P-C4' energy: -44.528 flat angles C4'-P-C4' energy: -42.615 flat angles P-C4'-P energy: -29.488 tors. eta vs tors. theta energy: -61.377 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: 8 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -687.950798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.950798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.364633 (E_RNA) where: Base-Base interactions energy: -482.220 where: short stacking energy: -204.201 Base-Backbone interact. energy: -0.237 local terms energy: -205.907926 where: bonds (distance) C4'-P energy: -27.695 bonds (distance) P-C4' energy: -35.423 flat angles C4'-P-C4' energy: -42.746 flat angles P-C4'-P energy: -31.470 tors. eta vs tors. theta energy: -68.574 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -669.281269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.281269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.467470 (E_RNA) where: Base-Base interactions energy: -466.173 where: short stacking energy: -183.742 Base-Backbone interact. energy: -0.884 local terms energy: -202.410791 where: bonds (distance) C4'-P energy: -37.621 bonds (distance) P-C4' energy: -39.857 flat angles C4'-P-C4' energy: -45.314 flat angles P-C4'-P energy: -25.939 tors. eta vs tors. theta energy: -53.679 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: 6 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -645.568533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.568533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.166087 (E_RNA) where: Base-Base interactions energy: -459.183 where: short stacking energy: -191.292 Base-Backbone interact. energy: -0.622 local terms energy: -187.360351 where: bonds (distance) C4'-P energy: -37.066 bonds (distance) P-C4' energy: -35.895 flat angles C4'-P-C4' energy: -33.423 flat angles P-C4'-P energy: -19.933 tors. eta vs tors. theta energy: -61.044 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: 6, replica: 4 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -650.168106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.168106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.442331 (E_RNA) where: Base-Base interactions energy: -453.332 where: short stacking energy: -178.832 Base-Backbone interact. energy: -0.185 local terms energy: -196.925785 where: bonds (distance) C4'-P energy: -27.995 bonds (distance) P-C4' energy: -33.504 flat angles C4'-P-C4' energy: -41.334 flat angles P-C4'-P energy: -31.798 tors. eta vs tors. theta energy: -62.294 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -614.634813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.634813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.627492 (E_RNA) where: Base-Base interactions energy: -434.675 where: short stacking energy: -177.513 Base-Backbone interact. energy: -0.774 local terms energy: -180.178561 where: bonds (distance) C4'-P energy: -34.568 bonds (distance) P-C4' energy: -29.887 flat angles C4'-P-C4' energy: -35.652 flat angles P-C4'-P energy: -28.015 tors. eta vs tors. theta energy: -52.057 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: 8, replica: 3 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -596.574998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.574998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.178936 (E_RNA) where: Base-Base interactions energy: -430.318 where: short stacking energy: -178.773 Base-Backbone interact. energy: -0.549 local terms energy: -166.312524 where: bonds (distance) C4'-P energy: -30.852 bonds (distance) P-C4' energy: -35.301 flat angles C4'-P-C4' energy: -33.938 flat angles P-C4'-P energy: -12.632 tors. eta vs tors. theta energy: -53.590 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: 9 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -574.345397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.345397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.555132 (E_RNA) where: Base-Base interactions energy: -402.252 where: short stacking energy: -154.480 Base-Backbone interact. energy: -1.379 local terms energy: -170.924008 where: bonds (distance) C4'-P energy: -22.735 bonds (distance) P-C4' energy: -35.686 flat angles C4'-P-C4' energy: -35.848 flat angles P-C4'-P energy: -29.472 tors. eta vs tors. theta energy: -47.184 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: 10, replica: 5 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -534.805940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.805940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.620263 (E_RNA) where: Base-Base interactions energy: -381.532 where: short stacking energy: -152.191 Base-Backbone interact. energy: -1.677 local terms energy: -152.411495 where: bonds (distance) C4'-P energy: -27.617 bonds (distance) P-C4' energy: -27.548 flat angles C4'-P-C4' energy: -36.633 flat angles P-C4'-P energy: -17.577 tors. eta vs tors. theta energy: -43.036 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: 1, replica: 2 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -712.961048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.961048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.545055 (E_RNA) where: Base-Base interactions energy: -513.207 where: short stacking energy: -203.005 Base-Backbone interact. energy: -0.082 local terms energy: -200.256262 where: bonds (distance) C4'-P energy: -32.519 bonds (distance) P-C4' energy: -34.268 flat angles C4'-P-C4' energy: -44.314 flat angles P-C4'-P energy: -25.408 tors. eta vs tors. theta energy: -63.748 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: 2, replica: 10 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -685.117741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.117741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.960083 (E_RNA) where: Base-Base interactions energy: -471.550 where: short stacking energy: -190.378 Base-Backbone interact. energy: -0.534 local terms energy: -213.875693 where: bonds (distance) C4'-P energy: -37.954 bonds (distance) P-C4' energy: -40.123 flat angles C4'-P-C4' energy: -46.060 flat angles P-C4'-P energy: -28.318 tors. eta vs tors. theta energy: -61.420 Dist. restrs. and SS energy: 0.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -670.907636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.907636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.783390 (E_RNA) where: Base-Base interactions energy: -469.669 where: short stacking energy: -193.664 Base-Backbone interact. energy: -0.126 local terms energy: -201.987731 where: bonds (distance) C4'-P energy: -32.702 bonds (distance) P-C4' energy: -33.537 flat angles C4'-P-C4' energy: -42.787 flat angles P-C4'-P energy: -33.557 tors. eta vs tors. theta energy: -59.404 Dist. restrs. and SS energy: 0.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -680.308417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.308417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.716923 (E_RNA) where: Base-Base interactions energy: -471.680 where: short stacking energy: -195.906 Base-Backbone interact. energy: -0.003 local terms energy: -209.034124 where: bonds (distance) C4'-P energy: -32.568 bonds (distance) P-C4' energy: -33.783 flat angles C4'-P-C4' energy: -45.635 flat angles P-C4'-P energy: -31.205 tors. eta vs tors. theta energy: -65.843 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: 5, replica: 4 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -658.078187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.078187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.199517 (E_RNA) where: Base-Base interactions energy: -466.569 where: short stacking energy: -186.131 Base-Backbone interact. energy: -0.004 local terms energy: -191.626209 where: bonds (distance) C4'-P energy: -26.722 bonds (distance) P-C4' energy: -41.149 flat angles C4'-P-C4' energy: -37.864 flat angles P-C4'-P energy: -24.112 tors. eta vs tors. theta energy: -61.778 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: 6 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -658.922402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.922402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.623547 (E_RNA) where: Base-Base interactions energy: -459.149 where: short stacking energy: -194.245 Base-Backbone interact. energy: -0.016 local terms energy: -200.458306 where: bonds (distance) C4'-P energy: -33.107 bonds (distance) P-C4' energy: -42.046 flat angles C4'-P-C4' energy: -35.173 flat angles P-C4'-P energy: -24.809 tors. eta vs tors. theta energy: -65.322 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -623.201152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.201152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.532748 (E_RNA) where: Base-Base interactions energy: -447.947 where: short stacking energy: -174.632 Base-Backbone interact. energy: 1.080 local terms energy: -176.665979 where: bonds (distance) C4'-P energy: -36.918 bonds (distance) P-C4' energy: -24.967 flat angles C4'-P-C4' energy: -37.656 flat angles P-C4'-P energy: -26.009 tors. eta vs tors. theta energy: -51.117 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: 3 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -586.278745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.278745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.713701 (E_RNA) where: Base-Base interactions energy: -416.245 where: short stacking energy: -176.525 Base-Backbone interact. energy: -0.300 local terms energy: -170.168841 where: bonds (distance) C4'-P energy: -27.061 bonds (distance) P-C4' energy: -21.180 flat angles C4'-P-C4' energy: -37.725 flat angles P-C4'-P energy: -26.937 tors. eta vs tors. theta energy: -57.266 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: 5 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -514.237254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.237254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.567822 (E_RNA) where: Base-Base interactions energy: -364.162 where: short stacking energy: -139.705 Base-Backbone interact. energy: -0.884 local terms energy: -152.522021 where: bonds (distance) C4'-P energy: -35.771 bonds (distance) P-C4' energy: -31.292 flat angles C4'-P-C4' energy: -36.276 flat angles P-C4'-P energy: -17.334 tors. eta vs tors. theta energy: -31.849 Dist. restrs. and SS energy: 3.331 (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: 9 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -567.182321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.182321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.525495 (E_RNA) where: Base-Base interactions energy: -430.520 where: short stacking energy: -162.721 Base-Backbone interact. energy: 3.809 local terms energy: -140.814085 where: bonds (distance) C4'-P energy: -20.157 bonds (distance) P-C4' energy: -28.100 flat angles C4'-P-C4' energy: -33.193 flat angles P-C4'-P energy: -9.792 tors. eta vs tors. theta energy: -49.572 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: 2 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -722.337445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.337445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.070871 (E_RNA) where: Base-Base interactions energy: -506.580 where: short stacking energy: -210.658 Base-Backbone interact. energy: -0.006 local terms energy: -216.484848 where: bonds (distance) C4'-P energy: -41.004 bonds (distance) P-C4' energy: -39.924 flat angles C4'-P-C4' energy: -39.285 flat angles P-C4'-P energy: -30.713 tors. eta vs tors. theta energy: -65.560 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -679.593958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.593958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.204925 (E_RNA) where: Base-Base interactions energy: -472.304 where: short stacking energy: -186.046 Base-Backbone interact. energy: -0.194 local terms energy: -207.707101 where: bonds (distance) C4'-P energy: -36.064 bonds (distance) P-C4' energy: -40.692 flat angles C4'-P-C4' energy: -42.462 flat angles P-C4'-P energy: -32.172 tors. eta vs tors. theta energy: -56.317 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: 10 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -702.423012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.423012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.787392 (E_RNA) where: Base-Base interactions energy: -489.600 where: short stacking energy: -212.481 Base-Backbone interact. energy: -0.242 local terms energy: -212.945485 where: bonds (distance) C4'-P energy: -31.955 bonds (distance) P-C4' energy: -38.437 flat angles C4'-P-C4' energy: -42.259 flat angles P-C4'-P energy: -34.036 tors. eta vs tors. theta energy: -66.258 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: 229 Temperature: 1.050000 Total energy: -679.771754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.771754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.649479 (E_RNA) where: Base-Base interactions energy: -488.960 where: short stacking energy: -197.373 Base-Backbone interact. energy: -0.066 local terms energy: -191.623156 where: bonds (distance) C4'-P energy: -35.199 bonds (distance) P-C4' energy: -26.275 flat angles C4'-P-C4' energy: -41.729 flat angles P-C4'-P energy: -27.436 tors. eta vs tors. theta energy: -60.984 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: 5, replica: 4 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -656.573679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.573679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.751776 (E_RNA) where: Base-Base interactions energy: -463.659 where: short stacking energy: -190.683 Base-Backbone interact. energy: -0.115 local terms energy: -192.978286 where: bonds (distance) C4'-P energy: -36.124 bonds (distance) P-C4' energy: -35.200 flat angles C4'-P-C4' energy: -37.114 flat angles P-C4'-P energy: -25.325 tors. eta vs tors. theta energy: -59.216 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: 6, replica: 7 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -654.375892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.375892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.827579 (E_RNA) where: Base-Base interactions energy: -469.161 where: short stacking energy: -189.780 Base-Backbone interact. energy: -0.824 local terms energy: -184.843193 where: bonds (distance) C4'-P energy: -31.088 bonds (distance) P-C4' energy: -26.626 flat angles C4'-P-C4' energy: -39.880 flat angles P-C4'-P energy: -31.464 tors. eta vs tors. theta energy: -55.785 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -628.573198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.573198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.358564 (E_RNA) where: Base-Base interactions energy: -433.164 where: short stacking energy: -180.889 Base-Backbone interact. energy: -0.138 local terms energy: -196.057328 where: bonds (distance) C4'-P energy: -34.909 bonds (distance) P-C4' energy: -42.850 flat angles C4'-P-C4' energy: -36.743 flat angles P-C4'-P energy: -22.550 tors. eta vs tors. theta energy: -59.005 Dist. restrs. and SS energy: 0.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -589.691422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.691422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.017502 (E_RNA) where: Base-Base interactions energy: -430.490 where: short stacking energy: -169.261 Base-Backbone interact. energy: -0.337 local terms energy: -159.190070 where: bonds (distance) C4'-P energy: -22.524 bonds (distance) P-C4' energy: -23.971 flat angles C4'-P-C4' energy: -37.732 flat angles P-C4'-P energy: -19.098 tors. eta vs tors. theta energy: -55.865 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: 5 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -547.440414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.440414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.949714 (E_RNA) where: Base-Base interactions energy: -385.494 where: short stacking energy: -153.360 Base-Backbone interact. energy: -2.036 local terms energy: -164.419857 where: bonds (distance) C4'-P energy: -28.274 bonds (distance) P-C4' energy: -29.234 flat angles C4'-P-C4' energy: -39.567 flat angles P-C4'-P energy: -17.979 tors. eta vs tors. theta energy: -49.366 Dist. restrs. and SS energy: 4.509 (S_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: 229 Temperature: 1.350000 Total energy: -548.161135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.161135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.994526 (E_RNA) where: Base-Base interactions energy: -387.062 where: short stacking energy: -151.272 Base-Backbone interact. energy: -0.055 local terms energy: -161.878013 where: bonds (distance) C4'-P energy: -22.616 bonds (distance) P-C4' energy: -38.092 flat angles C4'-P-C4' energy: -31.109 flat angles P-C4'-P energy: -22.759 tors. eta vs tors. theta energy: -47.302 Dist. restrs. and SS energy: 0.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -704.289634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.289634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.104356 (E_RNA) where: Base-Base interactions energy: -493.431 where: short stacking energy: -205.345 Base-Backbone interact. energy: -0.043 local terms energy: -211.630140 where: bonds (distance) C4'-P energy: -39.065 bonds (distance) P-C4' energy: -34.321 flat angles C4'-P-C4' energy: -44.167 flat angles P-C4'-P energy: -33.527 tors. eta vs tors. theta energy: -60.550 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: 2, replica: 2 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -709.879815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.879815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.352895 (E_RNA) where: Base-Base interactions energy: -507.108 where: short stacking energy: -207.593 Base-Backbone interact. energy: 0.988 local terms energy: -204.233357 where: bonds (distance) C4'-P energy: -36.228 bonds (distance) P-C4' energy: -39.113 flat angles C4'-P-C4' energy: -38.794 flat angles P-C4'-P energy: -27.987 tors. eta vs tors. theta energy: -62.111 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: 8 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -691.156170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.156170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.733193 (E_RNA) where: Base-Base interactions energy: -471.135 where: short stacking energy: -207.129 Base-Backbone interact. energy: -0.020 local terms energy: -220.577910 where: bonds (distance) C4'-P energy: -41.894 bonds (distance) P-C4' energy: -37.041 flat angles C4'-P-C4' energy: -48.059 flat angles P-C4'-P energy: -27.201 tors. eta vs tors. theta energy: -66.383 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: 4, replica: 10 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -676.855367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.855367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.251703 (E_RNA) where: Base-Base interactions energy: -472.685 where: short stacking energy: -207.707 Base-Backbone interact. energy: -0.283 local terms energy: -204.283549 where: bonds (distance) C4'-P energy: -32.338 bonds (distance) P-C4' energy: -32.345 flat angles C4'-P-C4' energy: -43.885 flat angles P-C4'-P energy: -30.578 tors. eta vs tors. theta energy: -65.138 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -658.763022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.763022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.371987 (E_RNA) where: Base-Base interactions energy: -466.328 where: short stacking energy: -186.669 Base-Backbone interact. energy: -0.036 local terms energy: -193.008047 where: bonds (distance) C4'-P energy: -38.840 bonds (distance) P-C4' energy: -32.682 flat angles C4'-P-C4' energy: -43.645 flat angles P-C4'-P energy: -18.782 tors. eta vs tors. theta energy: -59.060 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -670.741778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.741778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.261193 (E_RNA) where: Base-Base interactions energy: -475.685 where: short stacking energy: -210.386 Base-Backbone interact. energy: -0.108 local terms energy: -195.467840 where: bonds (distance) C4'-P energy: -26.110 bonds (distance) P-C4' energy: -31.183 flat angles C4'-P-C4' energy: -45.081 flat angles P-C4'-P energy: -29.672 tors. eta vs tors. theta energy: -63.421 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: 7, replica: 6 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -642.484196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.484196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.068260 (E_RNA) where: Base-Base interactions energy: -446.642 where: short stacking energy: -194.972 Base-Backbone interact. energy: -0.004 local terms energy: -196.422444 where: bonds (distance) C4'-P energy: -36.939 bonds (distance) P-C4' energy: -34.409 flat angles C4'-P-C4' energy: -36.831 flat angles P-C4'-P energy: -29.543 tors. eta vs tors. theta energy: -58.700 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: 8, replica: 3 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -585.901362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.901362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.145061 (E_RNA) where: Base-Base interactions energy: -422.701 where: short stacking energy: -169.882 Base-Backbone interact. energy: -0.227 local terms energy: -163.217003 where: bonds (distance) C4'-P energy: -29.304 bonds (distance) P-C4' energy: -25.881 flat angles C4'-P-C4' energy: -32.783 flat angles P-C4'-P energy: -24.924 tors. eta vs tors. theta energy: -50.324 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: 9, replica: 9 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -585.122025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.122025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.937266 (E_RNA) where: Base-Base interactions energy: -417.060 where: short stacking energy: -164.347 Base-Backbone interact. energy: -0.575 local terms energy: -168.302090 where: bonds (distance) C4'-P energy: -32.972 bonds (distance) P-C4' energy: -30.321 flat angles C4'-P-C4' energy: -30.992 flat angles P-C4'-P energy: -25.118 tors. eta vs tors. theta energy: -48.899 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: 10, replica: 5 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -510.523115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.523115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.120008 (E_RNA) where: Base-Base interactions energy: -353.694 where: short stacking energy: -132.672 Base-Backbone interact. energy: -0.725 local terms energy: -161.700923 where: bonds (distance) C4'-P energy: -27.205 bonds (distance) P-C4' energy: -33.613 flat angles C4'-P-C4' energy: -39.369 flat angles P-C4'-P energy: -23.349 tors. eta vs tors. theta energy: -38.165 Dist. restrs. and SS energy: 5.597 (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: 1 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -697.848086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.848086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.158132 (E_RNA) where: Base-Base interactions energy: -480.293 where: short stacking energy: -199.698 Base-Backbone interact. energy: -0.056 local terms energy: -217.809553 where: bonds (distance) C4'-P energy: -36.097 bonds (distance) P-C4' energy: -41.665 flat angles C4'-P-C4' energy: -41.459 flat angles P-C4'-P energy: -35.554 tors. eta vs tors. theta energy: -63.034 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: 2 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -691.622313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.622313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.930375 (E_RNA) where: Base-Base interactions energy: -477.317 where: short stacking energy: -202.315 Base-Backbone interact. energy: -0.344 local terms energy: -214.269605 where: bonds (distance) C4'-P energy: -35.519 bonds (distance) P-C4' energy: -39.607 flat angles C4'-P-C4' energy: -38.627 flat angles P-C4'-P energy: -36.256 tors. eta vs tors. theta energy: -64.261 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -680.918402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.918402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.708396 (E_RNA) where: Base-Base interactions energy: -474.880 where: short stacking energy: -199.049 Base-Backbone interact. energy: -0.019 local terms energy: -206.809785 where: bonds (distance) C4'-P energy: -39.776 bonds (distance) P-C4' energy: -33.271 flat angles C4'-P-C4' energy: -43.557 flat angles P-C4'-P energy: -26.200 tors. eta vs tors. theta energy: -64.007 Dist. restrs. and SS energy: 0.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -668.930390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.930390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.965532 (E_RNA) where: Base-Base interactions energy: -471.284 where: short stacking energy: -191.873 Base-Backbone interact. energy: -0.065 local terms energy: -197.616641 where: bonds (distance) C4'-P energy: -34.630 bonds (distance) P-C4' energy: -37.348 flat angles C4'-P-C4' energy: -37.648 flat angles P-C4'-P energy: -31.946 tors. eta vs tors. theta energy: -56.044 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -657.009137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.009137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.048474 (E_RNA) where: Base-Base interactions energy: -455.661 where: short stacking energy: -178.804 Base-Backbone interact. energy: -0.392 local terms energy: -202.995101 where: bonds (distance) C4'-P energy: -29.062 bonds (distance) P-C4' energy: -34.533 flat angles C4'-P-C4' energy: -47.273 flat angles P-C4'-P energy: -31.932 tors. eta vs tors. theta energy: -60.196 Dist. restrs. and SS energy: 2.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -665.794788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.794788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.125132 (E_RNA) where: Base-Base interactions energy: -469.516 where: short stacking energy: -190.878 Base-Backbone interact. energy: -0.289 local terms energy: -196.320433 where: bonds (distance) C4'-P energy: -31.701 bonds (distance) P-C4' energy: -35.864 flat angles C4'-P-C4' energy: -38.824 flat angles P-C4'-P energy: -29.441 tors. eta vs tors. theta energy: -60.491 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: 6 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -630.173314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.173314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.377277 (E_RNA) where: Base-Base interactions energy: -456.646 where: short stacking energy: -189.557 Base-Backbone interact. energy: -0.055 local terms energy: -174.676523 where: bonds (distance) C4'-P energy: -29.591 bonds (distance) P-C4' energy: -21.787 flat angles C4'-P-C4' energy: -36.029 flat angles P-C4'-P energy: -27.129 tors. eta vs tors. theta energy: -60.141 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: 8, replica: 9 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -560.571595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.571595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.872644 (E_RNA) where: Base-Base interactions energy: -400.609 where: short stacking energy: -149.823 Base-Backbone interact. energy: 2.607 local terms energy: -162.870841 where: bonds (distance) C4'-P energy: -34.035 bonds (distance) P-C4' energy: -27.838 flat angles C4'-P-C4' energy: -34.393 flat angles P-C4'-P energy: -24.038 tors. eta vs tors. theta energy: -42.567 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: 3 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -545.059683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.059683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.523423 (E_RNA) where: Base-Base interactions energy: -410.441 where: short stacking energy: -156.217 Base-Backbone interact. energy: -0.463 local terms energy: -134.619258 where: bonds (distance) C4'-P energy: -20.566 bonds (distance) P-C4' energy: -23.417 flat angles C4'-P-C4' energy: -30.643 flat angles P-C4'-P energy: -16.973 tors. eta vs tors. theta energy: -43.021 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: 10, replica: 5 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -500.989981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.989981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.637393 (E_RNA) where: Base-Base interactions energy: -353.507 where: short stacking energy: -133.575 Base-Backbone interact. energy: -1.058 local terms energy: -151.073003 where: bonds (distance) C4'-P energy: -19.966 bonds (distance) P-C4' energy: -36.544 flat angles C4'-P-C4' energy: -30.332 flat angles P-C4'-P energy: -26.452 tors. eta vs tors. theta energy: -37.779 Dist. restrs. and SS energy: 4.647 (S_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: 232 Temperature: 0.900000 Total energy: -705.718159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.718159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.174739 (E_RNA) where: Base-Base interactions energy: -486.835 where: short stacking energy: -204.205 Base-Backbone interact. energy: -0.334 local terms energy: -219.005945 where: bonds (distance) C4'-P energy: -39.363 bonds (distance) P-C4' energy: -36.413 flat angles C4'-P-C4' energy: -47.029 flat angles P-C4'-P energy: -33.158 tors. eta vs tors. theta energy: -63.043 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -689.077448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.077448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.613213 (E_RNA) where: Base-Base interactions energy: -493.176 where: short stacking energy: -203.332 Base-Backbone interact. energy: -0.005 local terms energy: -196.432021 where: bonds (distance) C4'-P energy: -33.130 bonds (distance) P-C4' energy: -34.866 flat angles C4'-P-C4' energy: -42.735 flat angles P-C4'-P energy: -21.044 tors. eta vs tors. theta energy: -64.657 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -687.800992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.800992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.569734 (E_RNA) where: Base-Base interactions energy: -483.472 where: short stacking energy: -207.072 Base-Backbone interact. energy: -0.022 local terms energy: -205.075820 where: bonds (distance) C4'-P energy: -35.627 bonds (distance) P-C4' energy: -39.181 flat angles C4'-P-C4' energy: -37.993 flat angles P-C4'-P energy: -27.076 tors. eta vs tors. theta energy: -65.200 Dist. restrs. and SS energy: 0.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -651.802728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.802728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.560531 (E_RNA) where: Base-Base interactions energy: -460.684 where: short stacking energy: -194.192 Base-Backbone interact. energy: -0.404 local terms energy: -191.472071 where: bonds (distance) C4'-P energy: -27.679 bonds (distance) P-C4' energy: -36.890 flat angles C4'-P-C4' energy: -40.072 flat angles P-C4'-P energy: -29.610 tors. eta vs tors. theta energy: -57.221 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: 5, replica: 4 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -666.402917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.402917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.169828 (E_RNA) where: Base-Base interactions energy: -460.173 where: short stacking energy: -193.922 Base-Backbone interact. energy: -0.047 local terms energy: -206.949968 where: bonds (distance) C4'-P energy: -35.017 bonds (distance) P-C4' energy: -37.436 flat angles C4'-P-C4' energy: -43.872 flat angles P-C4'-P energy: -27.067 tors. eta vs tors. theta energy: -63.558 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: 6, replica: 7 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -649.245359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.245359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.347449 (E_RNA) where: Base-Base interactions energy: -449.685 where: short stacking energy: -182.961 Base-Backbone interact. energy: -0.047 local terms energy: -200.615811 where: bonds (distance) C4'-P energy: -34.490 bonds (distance) P-C4' energy: -38.609 flat angles C4'-P-C4' energy: -36.483 flat angles P-C4'-P energy: -31.937 tors. eta vs tors. theta energy: -59.097 Dist. restrs. and SS energy: 1.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -651.442405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.442405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.710609 (E_RNA) where: Base-Base interactions energy: -464.251 where: short stacking energy: -184.445 Base-Backbone interact. energy: 0.028 local terms energy: -187.487680 where: bonds (distance) C4'-P energy: -35.691 bonds (distance) P-C4' energy: -33.707 flat angles C4'-P-C4' energy: -37.832 flat angles P-C4'-P energy: -28.526 tors. eta vs tors. theta energy: -51.733 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: 8, replica: 9 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -577.446995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.446995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.904590 (E_RNA) where: Base-Base interactions energy: -409.120 where: short stacking energy: -157.494 Base-Backbone interact. energy: -0.316 local terms energy: -168.468040 where: bonds (distance) C4'-P energy: -26.206 bonds (distance) P-C4' energy: -37.996 flat angles C4'-P-C4' energy: -36.970 flat angles P-C4'-P energy: -24.380 tors. eta vs tors. theta energy: -42.915 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: 3 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -576.836783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.836783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.638967 (E_RNA) where: Base-Base interactions energy: -423.336 where: short stacking energy: -153.595 Base-Backbone interact. energy: -0.471 local terms energy: -153.831467 where: bonds (distance) C4'-P energy: -33.204 bonds (distance) P-C4' energy: -23.494 flat angles C4'-P-C4' energy: -31.091 flat angles P-C4'-P energy: -17.751 tors. eta vs tors. theta energy: -48.292 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -478.236898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.236898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.781260 (E_RNA) where: Base-Base interactions energy: -342.791 where: short stacking energy: -127.507 Base-Backbone interact. energy: -0.607 local terms energy: -140.383644 where: bonds (distance) C4'-P energy: -24.259 bonds (distance) P-C4' energy: -27.618 flat angles C4'-P-C4' energy: -34.778 flat angles P-C4'-P energy: -22.387 tors. eta vs tors. theta energy: -31.342 Dist. restrs. and SS energy: 5.544 (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: 2 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -701.246961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.246961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.415579 (E_RNA) where: Base-Base interactions energy: -487.634 where: short stacking energy: -206.583 Base-Backbone interact. energy: -0.744 local terms energy: -213.036721 where: bonds (distance) C4'-P energy: -39.828 bonds (distance) P-C4' energy: -37.965 flat angles C4'-P-C4' energy: -36.625 flat angles P-C4'-P energy: -34.342 tors. eta vs tors. theta energy: -64.277 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: 1 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -688.821814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.821814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.743314 (E_RNA) where: Base-Base interactions energy: -483.245 where: short stacking energy: -191.802 Base-Backbone interact. energy: -0.007 local terms energy: -206.491326 where: bonds (distance) C4'-P energy: -31.102 bonds (distance) P-C4' energy: -40.282 flat angles C4'-P-C4' energy: -41.149 flat angles P-C4'-P energy: -29.049 tors. eta vs tors. theta energy: -64.909 Dist. restrs. and SS energy: 0.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -660.206195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.206195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.427483 (E_RNA) where: Base-Base interactions energy: -460.174 where: short stacking energy: -197.555 Base-Backbone interact. energy: -0.109 local terms energy: -200.144969 where: bonds (distance) C4'-P energy: -36.550 bonds (distance) P-C4' energy: -34.820 flat angles C4'-P-C4' energy: -39.639 flat angles P-C4'-P energy: -30.568 tors. eta vs tors. theta energy: -58.568 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: 4 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -677.036740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.036740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.399035 (E_RNA) where: Base-Base interactions energy: -465.465 where: short stacking energy: -187.646 Base-Backbone interact. energy: -0.224 local terms energy: -211.710351 where: bonds (distance) C4'-P energy: -39.469 bonds (distance) P-C4' energy: -33.110 flat angles C4'-P-C4' energy: -43.923 flat angles P-C4'-P energy: -30.569 tors. eta vs tors. theta energy: -64.639 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: 10 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -648.204412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.204412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.449234 (E_RNA) where: Base-Base interactions energy: -453.103 where: short stacking energy: -178.961 Base-Backbone interact. energy: -0.113 local terms energy: -195.233655 where: bonds (distance) C4'-P energy: -38.811 bonds (distance) P-C4' energy: -37.488 flat angles C4'-P-C4' energy: -41.288 flat angles P-C4'-P energy: -22.269 tors. eta vs tors. theta energy: -55.377 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: 6 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -652.281563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.281563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.544079 (E_RNA) where: Base-Base interactions energy: -476.517 where: short stacking energy: -185.228 Base-Backbone interact. energy: -0.337 local terms energy: -175.689686 where: bonds (distance) C4'-P energy: -23.148 bonds (distance) P-C4' energy: -35.489 flat angles C4'-P-C4' energy: -35.616 flat angles P-C4'-P energy: -23.282 tors. eta vs tors. theta energy: -58.155 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: 7 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -634.181654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.181654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.150090 (E_RNA) where: Base-Base interactions energy: -456.546 where: short stacking energy: -185.090 Base-Backbone interact. energy: -0.012 local terms energy: -179.591753 where: bonds (distance) C4'-P energy: -23.264 bonds (distance) P-C4' energy: -36.858 flat angles C4'-P-C4' energy: -30.612 flat angles P-C4'-P energy: -27.323 tors. eta vs tors. theta energy: -61.534 Dist. restrs. and SS energy: 1.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -608.769409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.769409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.324832 (E_RNA) where: Base-Base interactions energy: -428.020 where: short stacking energy: -160.447 Base-Backbone interact. energy: -0.160 local terms energy: -182.144326 where: bonds (distance) C4'-P energy: -33.187 bonds (distance) P-C4' energy: -30.201 flat angles C4'-P-C4' energy: -35.971 flat angles P-C4'-P energy: -28.185 tors. eta vs tors. theta energy: -54.600 Dist. restrs. and SS energy: 1.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -585.280632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.280632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.548684 (E_RNA) where: Base-Base interactions energy: -422.612 where: short stacking energy: -165.196 Base-Backbone interact. energy: -0.031 local terms energy: -162.905166 where: bonds (distance) C4'-P energy: -29.744 bonds (distance) P-C4' energy: -24.215 flat angles C4'-P-C4' energy: -38.418 flat angles P-C4'-P energy: -24.724 tors. eta vs tors. theta energy: -45.805 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: 10, replica: 5 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -501.630122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.630122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.431592 (E_RNA) where: Base-Base interactions energy: -354.943 where: short stacking energy: -146.825 Base-Backbone interact. energy: 0.976 local terms energy: -151.463686 where: bonds (distance) C4'-P energy: -27.668 bonds (distance) P-C4' energy: -35.546 flat angles C4'-P-C4' energy: -27.719 flat angles P-C4'-P energy: -20.210 tors. eta vs tors. theta energy: -40.321 Dist. restrs. and SS energy: 3.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -699.964965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.964965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.073683 (E_RNA) where: Base-Base interactions energy: -488.316 where: short stacking energy: -202.722 Base-Backbone interact. energy: -0.639 local terms energy: -211.118887 where: bonds (distance) C4'-P energy: -33.788 bonds (distance) P-C4' energy: -41.359 flat angles C4'-P-C4' energy: -43.231 flat angles P-C4'-P energy: -32.178 tors. eta vs tors. theta energy: -60.563 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: 2, replica: 1 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -698.289454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.289454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.715906 (E_RNA) where: Base-Base interactions energy: -485.777 where: short stacking energy: -211.379 Base-Backbone interact. energy: -0.243 local terms energy: -212.696680 where: bonds (distance) C4'-P energy: -34.737 bonds (distance) P-C4' energy: -42.946 flat angles C4'-P-C4' energy: -38.102 flat angles P-C4'-P energy: -29.847 tors. eta vs tors. theta energy: -67.065 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: 4 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -681.468921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.468921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.507857 (E_RNA) where: Base-Base interactions energy: -477.252 where: short stacking energy: -203.352 Base-Backbone interact. energy: -0.048 local terms energy: -204.207667 where: bonds (distance) C4'-P energy: -38.856 bonds (distance) P-C4' energy: -34.059 flat angles C4'-P-C4' energy: -41.081 flat angles P-C4'-P energy: -27.323 tors. eta vs tors. theta energy: -62.889 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -656.537806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.537806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.204575 (E_RNA) where: Base-Base interactions energy: -468.147 where: short stacking energy: -197.570 Base-Backbone interact. energy: -0.060 local terms energy: -188.997944 where: bonds (distance) C4'-P energy: -30.754 bonds (distance) P-C4' energy: -32.225 flat angles C4'-P-C4' energy: -43.786 flat angles P-C4'-P energy: -24.252 tors. eta vs tors. theta energy: -57.981 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: 5, replica: 6 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -672.033057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.033057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.260535 (E_RNA) where: Base-Base interactions energy: -480.896 where: short stacking energy: -202.735 Base-Backbone interact. energy: -0.949 local terms energy: -190.415327 where: bonds (distance) C4'-P energy: -27.969 bonds (distance) P-C4' energy: -33.328 flat angles C4'-P-C4' energy: -39.701 flat angles P-C4'-P energy: -25.847 tors. eta vs tors. theta energy: -63.571 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -649.924864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.924864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.249901 (E_RNA) where: Base-Base interactions energy: -456.862 where: short stacking energy: -196.198 Base-Backbone interact. energy: -0.010 local terms energy: -193.377567 where: bonds (distance) C4'-P energy: -30.734 bonds (distance) P-C4' energy: -36.151 flat angles C4'-P-C4' energy: -42.542 flat angles P-C4'-P energy: -24.931 tors. eta vs tors. theta energy: -59.020 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: 7 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -625.836055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.836055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.180541 (E_RNA) where: Base-Base interactions energy: -446.518 where: short stacking energy: -179.912 Base-Backbone interact. energy: -0.194 local terms energy: -179.468373 where: bonds (distance) C4'-P energy: -30.394 bonds (distance) P-C4' energy: -34.433 flat angles C4'-P-C4' energy: -35.141 flat angles P-C4'-P energy: -27.823 tors. eta vs tors. theta energy: -51.679 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: 8, replica: 3 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -606.939898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.939898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.125567 (E_RNA) where: Base-Base interactions energy: -433.203 where: short stacking energy: -163.735 Base-Backbone interact. energy: -0.665 local terms energy: -174.257388 where: bonds (distance) C4'-P energy: -32.736 bonds (distance) P-C4' energy: -31.781 flat angles C4'-P-C4' energy: -43.164 flat angles P-C4'-P energy: -21.104 tors. eta vs tors. theta energy: -45.472 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: 5 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -541.923492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.923492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.806826 (E_RNA) where: Base-Base interactions energy: -381.624 where: short stacking energy: -150.583 Base-Backbone interact. energy: -0.761 local terms energy: -166.420965 where: bonds (distance) C4'-P energy: -35.781 bonds (distance) P-C4' energy: -25.463 flat angles C4'-P-C4' energy: -29.122 flat angles P-C4'-P energy: -31.414 tors. eta vs tors. theta energy: -44.640 Dist. restrs. and SS energy: 6.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -552.223009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.223009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.729790 (E_RNA) where: Base-Base interactions energy: -406.415 where: short stacking energy: -164.427 Base-Backbone interact. energy: 2.593 local terms energy: -148.907771 where: bonds (distance) C4'-P energy: -23.152 bonds (distance) P-C4' energy: -23.669 flat angles C4'-P-C4' energy: -42.599 flat angles P-C4'-P energy: -22.395 tors. eta vs tors. theta energy: -37.092 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: 1, replica: 2 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -703.996595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.996595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.190506 (E_RNA) where: Base-Base interactions energy: -489.684 where: short stacking energy: -205.701 Base-Backbone interact. energy: 0.370 local terms energy: -214.876684 where: bonds (distance) C4'-P energy: -39.798 bonds (distance) P-C4' energy: -42.026 flat angles C4'-P-C4' energy: -40.924 flat angles P-C4'-P energy: -29.982 tors. eta vs tors. theta energy: -62.147 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -693.789617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.789617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.823394 (E_RNA) where: Base-Base interactions energy: -490.540 where: short stacking energy: -203.834 Base-Backbone interact. energy: 1.180 local terms energy: -204.463805 where: bonds (distance) C4'-P energy: -36.690 bonds (distance) P-C4' energy: -31.423 flat angles C4'-P-C4' energy: -44.033 flat angles P-C4'-P energy: -31.689 tors. eta vs tors. theta energy: -60.628 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: 4 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -671.161201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.161201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.182905 (E_RNA) where: Base-Base interactions energy: -469.767 where: short stacking energy: -194.223 Base-Backbone interact. energy: 0.451 local terms energy: -201.866976 where: bonds (distance) C4'-P energy: -34.074 bonds (distance) P-C4' energy: -41.771 flat angles C4'-P-C4' energy: -41.892 flat angles P-C4'-P energy: -24.915 tors. eta vs tors. theta energy: -59.215 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -688.079387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.079387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.507099 (E_RNA) where: Base-Base interactions energy: -482.079 where: short stacking energy: -199.519 Base-Backbone interact. energy: -0.097 local terms energy: -206.331910 where: bonds (distance) C4'-P energy: -32.237 bonds (distance) P-C4' energy: -42.454 flat angles C4'-P-C4' energy: -41.514 flat angles P-C4'-P energy: -24.373 tors. eta vs tors. theta energy: -65.755 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -656.865599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.865599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.514861 (E_RNA) where: Base-Base interactions energy: -461.237 where: short stacking energy: -190.502 Base-Backbone interact. energy: -0.285 local terms energy: -195.993291 where: bonds (distance) C4'-P energy: -31.042 bonds (distance) P-C4' energy: -36.255 flat angles C4'-P-C4' energy: -40.647 flat angles P-C4'-P energy: -26.695 tors. eta vs tors. theta energy: -61.355 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -645.979041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.979041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.679757 (E_RNA) where: Base-Base interactions energy: -463.964 where: short stacking energy: -190.756 Base-Backbone interact. energy: -0.063 local terms energy: -182.653090 where: bonds (distance) C4'-P energy: -28.857 bonds (distance) P-C4' energy: -27.421 flat angles C4'-P-C4' energy: -40.616 flat angles P-C4'-P energy: -24.468 tors. eta vs tors. theta energy: -61.292 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -628.588574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.588574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.028766 (E_RNA) where: Base-Base interactions energy: -433.114 where: short stacking energy: -181.804 Base-Backbone interact. energy: 0.333 local terms energy: -196.248385 where: bonds (distance) C4'-P energy: -27.669 bonds (distance) P-C4' energy: -42.968 flat angles C4'-P-C4' energy: -39.726 flat angles P-C4'-P energy: -26.993 tors. eta vs tors. theta energy: -58.893 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -622.052558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.052558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.443433 (E_RNA) where: Base-Base interactions energy: -437.817 where: short stacking energy: -187.448 Base-Backbone interact. energy: -0.039 local terms energy: -184.587617 where: bonds (distance) C4'-P energy: -30.020 bonds (distance) P-C4' energy: -35.549 flat angles C4'-P-C4' energy: -37.021 flat angles P-C4'-P energy: -22.526 tors. eta vs tors. theta energy: -59.472 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: 5 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -532.224730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.224730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.087187 (E_RNA) where: Base-Base interactions energy: -362.108 where: short stacking energy: -155.907 Base-Backbone interact. energy: -0.497 local terms energy: -170.482601 where: bonds (distance) C4'-P energy: -32.753 bonds (distance) P-C4' energy: -36.457 flat angles C4'-P-C4' energy: -33.106 flat angles P-C4'-P energy: -23.661 tors. eta vs tors. theta energy: -44.505 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: 10, replica: 9 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -564.147018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.147018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.282094 (E_RNA) where: Base-Base interactions energy: -407.133 where: short stacking energy: -161.100 Base-Backbone interact. energy: -0.275 local terms energy: -157.874186 where: bonds (distance) C4'-P energy: -21.454 bonds (distance) P-C4' energy: -36.773 flat angles C4'-P-C4' energy: -41.068 flat angles P-C4'-P energy: -14.090 tors. eta vs tors. theta energy: -44.489 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: 1, replica: 1 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -711.042165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.042165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.701215 (E_RNA) where: Base-Base interactions energy: -492.303 where: short stacking energy: -207.119 Base-Backbone interact. energy: -0.012 local terms energy: -219.386263 where: bonds (distance) C4'-P energy: -40.877 bonds (distance) P-C4' energy: -38.262 flat angles C4'-P-C4' energy: -45.327 flat angles P-C4'-P energy: -28.405 tors. eta vs tors. theta energy: -66.515 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -700.588279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.588279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.710460 (E_RNA) where: Base-Base interactions energy: -486.450 where: short stacking energy: -200.313 Base-Backbone interact. energy: -0.014 local terms energy: -214.246413 where: bonds (distance) C4'-P energy: -37.208 bonds (distance) P-C4' energy: -38.415 flat angles C4'-P-C4' energy: -44.847 flat angles P-C4'-P energy: -29.391 tors. eta vs tors. theta energy: -64.384 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: 236 Temperature: 1.000000 Total energy: -683.803935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.803935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.920775 (E_RNA) where: Base-Base interactions energy: -466.512 where: short stacking energy: -193.983 Base-Backbone interact. energy: -0.092 local terms energy: -217.317120 where: bonds (distance) C4'-P energy: -36.077 bonds (distance) P-C4' energy: -39.342 flat angles C4'-P-C4' energy: -44.304 flat angles P-C4'-P energy: -34.334 tors. eta vs tors. theta energy: -63.259 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: 6 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -674.766624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.766624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.141497 (E_RNA) where: Base-Base interactions energy: -478.972 where: short stacking energy: -206.433 Base-Backbone interact. energy: -0.050 local terms energy: -196.119995 where: bonds (distance) C4'-P energy: -30.942 bonds (distance) P-C4' energy: -28.847 flat angles C4'-P-C4' energy: -43.734 flat angles P-C4'-P energy: -26.417 tors. eta vs tors. theta energy: -66.180 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -658.820935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.820935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.544115 (E_RNA) where: Base-Base interactions energy: -473.208 where: short stacking energy: -186.656 Base-Backbone interact. energy: -0.059 local terms energy: -186.277166 where: bonds (distance) C4'-P energy: -21.278 bonds (distance) P-C4' energy: -40.877 flat angles C4'-P-C4' energy: -39.655 flat angles P-C4'-P energy: -22.596 tors. eta vs tors. theta energy: -61.872 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: 7 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -642.842360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.842360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.705223 (E_RNA) where: Base-Base interactions energy: -449.881 where: short stacking energy: -191.203 Base-Backbone interact. energy: -0.107 local terms energy: -193.717224 where: bonds (distance) C4'-P energy: -32.890 bonds (distance) P-C4' energy: -37.618 flat angles C4'-P-C4' energy: -42.345 flat angles P-C4'-P energy: -28.799 tors. eta vs tors. theta energy: -52.065 Dist. restrs. and SS energy: 0.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -631.898108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.898108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.188866 (E_RNA) where: Base-Base interactions energy: -451.284 where: short stacking energy: -180.194 Base-Backbone interact. energy: 0.202 local terms energy: -181.107032 where: bonds (distance) C4'-P energy: -34.901 bonds (distance) P-C4' energy: -30.681 flat angles C4'-P-C4' energy: -37.952 flat angles P-C4'-P energy: -23.722 tors. eta vs tors. theta energy: -53.851 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: 236 Temperature: 1.250000 Total energy: -616.650748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.650748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.143196 (E_RNA) where: Base-Base interactions energy: -422.832 where: short stacking energy: -175.027 Base-Backbone interact. energy: -0.014 local terms energy: -194.297579 where: bonds (distance) C4'-P energy: -32.852 bonds (distance) P-C4' energy: -36.764 flat angles C4'-P-C4' energy: -43.876 flat angles P-C4'-P energy: -19.364 tors. eta vs tors. theta energy: -61.441 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: 9, replica: 9 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -557.346848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.346848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.637359 (E_RNA) where: Base-Base interactions energy: -400.763 where: short stacking energy: -155.066 Base-Backbone interact. energy: -0.749 local terms energy: -156.125315 where: bonds (distance) C4'-P energy: -26.742 bonds (distance) P-C4' energy: -35.707 flat angles C4'-P-C4' energy: -29.145 flat angles P-C4'-P energy: -20.898 tors. eta vs tors. theta energy: -43.633 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: 5 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -540.366718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.366718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.008889 (E_RNA) where: Base-Base interactions energy: -380.615 where: short stacking energy: -145.897 Base-Backbone interact. energy: -0.315 local terms energy: -160.078361 where: bonds (distance) C4'-P energy: -30.759 bonds (distance) P-C4' energy: -26.173 flat angles C4'-P-C4' energy: -35.044 flat angles P-C4'-P energy: -22.555 tors. eta vs tors. theta energy: -45.548 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -694.136188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.136188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.548590 (E_RNA) where: Base-Base interactions energy: -473.419 where: short stacking energy: -201.122 Base-Backbone interact. energy: -0.412 local terms energy: -220.717909 where: bonds (distance) C4'-P energy: -39.833 bonds (distance) P-C4' energy: -39.933 flat angles C4'-P-C4' energy: -42.812 flat angles P-C4'-P energy: -33.022 tors. eta vs tors. theta energy: -65.118 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: 2 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -702.131116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.131116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.370034 (E_RNA) where: Base-Base interactions energy: -483.416 where: short stacking energy: -202.345 Base-Backbone interact. energy: -0.010 local terms energy: -218.944028 where: bonds (distance) C4'-P energy: -38.212 bonds (distance) P-C4' energy: -37.409 flat angles C4'-P-C4' energy: -47.424 flat angles P-C4'-P energy: -30.942 tors. eta vs tors. theta energy: -64.957 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: 3, replica: 4 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -673.622961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.622961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.651833 (E_RNA) where: Base-Base interactions energy: -480.877 where: short stacking energy: -189.045 Base-Backbone interact. energy: -0.247 local terms energy: -193.527402 where: bonds (distance) C4'-P energy: -32.097 bonds (distance) P-C4' energy: -30.896 flat angles C4'-P-C4' energy: -41.185 flat angles P-C4'-P energy: -29.161 tors. eta vs tors. theta energy: -60.187 Dist. restrs. and SS energy: 1.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -670.264689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.264689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.688009 (E_RNA) where: Base-Base interactions energy: -462.673 where: short stacking energy: -198.471 Base-Backbone interact. energy: -0.005 local terms energy: -208.009777 where: bonds (distance) C4'-P energy: -32.471 bonds (distance) P-C4' energy: -38.071 flat angles C4'-P-C4' energy: -44.345 flat angles P-C4'-P energy: -28.776 tors. eta vs tors. theta energy: -64.347 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -661.284369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.284369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.408703 (E_RNA) where: Base-Base interactions energy: -461.828 where: short stacking energy: -193.611 Base-Backbone interact. energy: 0.479 local terms energy: -200.059670 where: bonds (distance) C4'-P energy: -33.542 bonds (distance) P-C4' energy: -33.622 flat angles C4'-P-C4' energy: -37.004 flat angles P-C4'-P energy: -31.833 tors. eta vs tors. theta energy: -64.059 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: 7 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -654.262739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.262739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.667863 (E_RNA) where: Base-Base interactions energy: -453.131 where: short stacking energy: -183.501 Base-Backbone interact. energy: -0.307 local terms energy: -201.229764 where: bonds (distance) C4'-P energy: -33.606 bonds (distance) P-C4' energy: -33.554 flat angles C4'-P-C4' energy: -38.345 flat angles P-C4'-P energy: -32.060 tors. eta vs tors. theta energy: -63.665 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -628.087968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.087968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.666653 (E_RNA) where: Base-Base interactions energy: -453.603 where: short stacking energy: -187.118 Base-Backbone interact. energy: -0.695 local terms energy: -174.367877 where: bonds (distance) C4'-P energy: -29.365 bonds (distance) P-C4' energy: -27.599 flat angles C4'-P-C4' energy: -37.357 flat angles P-C4'-P energy: -21.105 tors. eta vs tors. theta energy: -58.942 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: 8, replica: 10 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -597.377933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.377933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.522535 (E_RNA) where: Base-Base interactions energy: -432.940 where: short stacking energy: -179.709 Base-Backbone interact. energy: 1.660 local terms energy: -166.241638 where: bonds (distance) C4'-P energy: -24.222 bonds (distance) P-C4' energy: -20.386 flat angles C4'-P-C4' energy: -40.048 flat angles P-C4'-P energy: -22.218 tors. eta vs tors. theta energy: -59.368 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: 9 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -551.679352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.679352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.876364 (E_RNA) where: Base-Base interactions energy: -394.006 where: short stacking energy: -165.223 Base-Backbone interact. energy: -0.303 local terms energy: -157.567708 where: bonds (distance) C4'-P energy: -26.509 bonds (distance) P-C4' energy: -28.031 flat angles C4'-P-C4' energy: -37.085 flat angles P-C4'-P energy: -28.559 tors. eta vs tors. theta energy: -37.383 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: 10, replica: 5 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -535.925011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.925011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.100005 (E_RNA) where: Base-Base interactions energy: -379.038 where: short stacking energy: -148.412 Base-Backbone interact. energy: 3.143 local terms energy: -160.204665 where: bonds (distance) C4'-P energy: -34.893 bonds (distance) P-C4' energy: -23.228 flat angles C4'-P-C4' energy: -39.660 flat angles P-C4'-P energy: -24.499 tors. eta vs tors. theta energy: -37.924 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: 1, replica: 2 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -713.786208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.786208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.029079 (E_RNA) where: Base-Base interactions energy: -501.212 where: short stacking energy: -221.333 Base-Backbone interact. energy: -0.014 local terms energy: -212.802932 where: bonds (distance) C4'-P energy: -36.822 bonds (distance) P-C4' energy: -35.539 flat angles C4'-P-C4' energy: -44.945 flat angles P-C4'-P energy: -29.378 tors. eta vs tors. theta energy: -66.118 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: 2, replica: 1 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -702.801099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.801099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.969578 (E_RNA) where: Base-Base interactions energy: -488.816 where: short stacking energy: -209.318 Base-Backbone interact. energy: -0.244 local terms energy: -213.909422 where: bonds (distance) C4'-P energy: -37.235 bonds (distance) P-C4' energy: -41.143 flat angles C4'-P-C4' energy: -41.474 flat angles P-C4'-P energy: -30.497 tors. eta vs tors. theta energy: -63.561 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: 8 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -679.589200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.589200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.711586 (E_RNA) where: Base-Base interactions energy: -479.396 where: short stacking energy: -206.367 Base-Backbone interact. energy: -0.042 local terms energy: -200.273451 where: bonds (distance) C4'-P energy: -36.380 bonds (distance) P-C4' energy: -37.737 flat angles C4'-P-C4' energy: -37.482 flat angles P-C4'-P energy: -27.111 tors. eta vs tors. theta energy: -61.564 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -670.688946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.688946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.929553 (E_RNA) where: Base-Base interactions energy: -468.763 where: short stacking energy: -202.394 Base-Backbone interact. energy: 3.583 local terms energy: -205.750020 where: bonds (distance) C4'-P energy: -36.952 bonds (distance) P-C4' energy: -37.736 flat angles C4'-P-C4' energy: -41.223 flat angles P-C4'-P energy: -26.321 tors. eta vs tors. theta energy: -63.518 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: 7 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -653.200636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.200636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.368389 (E_RNA) where: Base-Base interactions energy: -466.478 where: short stacking energy: -196.313 Base-Backbone interact. energy: -0.841 local terms energy: -186.049347 where: bonds (distance) C4'-P energy: -36.341 bonds (distance) P-C4' energy: -33.889 flat angles C4'-P-C4' energy: -36.192 flat angles P-C4'-P energy: -21.100 tors. eta vs tors. theta energy: -58.526 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -646.809286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.809286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.265160 (E_RNA) where: Base-Base interactions energy: -454.906 where: short stacking energy: -186.993 Base-Backbone interact. energy: -1.429 local terms energy: -190.930001 where: bonds (distance) C4'-P energy: -37.368 bonds (distance) P-C4' energy: -36.558 flat angles C4'-P-C4' energy: -31.289 flat angles P-C4'-P energy: -29.222 tors. eta vs tors. theta energy: -56.492 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: 7, replica: 3 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -610.547201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.547201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.303038 (E_RNA) where: Base-Base interactions energy: -438.365 where: short stacking energy: -180.987 Base-Backbone interact. energy: 1.251 local terms energy: -174.189066 where: bonds (distance) C4'-P energy: -30.888 bonds (distance) P-C4' energy: -35.399 flat angles C4'-P-C4' energy: -35.712 flat angles P-C4'-P energy: -11.319 tors. eta vs tors. theta energy: -60.871 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -579.309350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.309350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.950987 (E_RNA) where: Base-Base interactions energy: -407.184 where: short stacking energy: -171.089 Base-Backbone interact. energy: -0.681 local terms energy: -172.085605 where: bonds (distance) C4'-P energy: -27.858 bonds (distance) P-C4' energy: -38.337 flat angles C4'-P-C4' energy: -29.656 flat angles P-C4'-P energy: -29.359 tors. eta vs tors. theta energy: -46.874 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -568.128205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.128205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.436733 (E_RNA) where: Base-Base interactions energy: -405.814 where: short stacking energy: -157.959 Base-Backbone interact. energy: -1.436 local terms energy: -161.186946 where: bonds (distance) C4'-P energy: -32.713 bonds (distance) P-C4' energy: -24.898 flat angles C4'-P-C4' energy: -32.069 flat angles P-C4'-P energy: -25.238 tors. eta vs tors. theta energy: -46.270 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: 9 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -540.727810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.727810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.395364 (E_RNA) where: Base-Base interactions energy: -400.576 where: short stacking energy: -152.660 Base-Backbone interact. energy: -0.399 local terms energy: -140.420145 where: bonds (distance) C4'-P energy: -27.103 bonds (distance) P-C4' energy: -33.820 flat angles C4'-P-C4' energy: -19.475 flat angles P-C4'-P energy: -17.157 tors. eta vs tors. theta energy: -42.866 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -704.897221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.897221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.371552 (E_RNA) where: Base-Base interactions energy: -494.253 where: short stacking energy: -222.035 Base-Backbone interact. energy: -0.011 local terms energy: -211.107100 where: bonds (distance) C4'-P energy: -37.969 bonds (distance) P-C4' energy: -34.971 flat angles C4'-P-C4' energy: -41.597 flat angles P-C4'-P energy: -29.937 tors. eta vs tors. theta energy: -66.633 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -691.584480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.584480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.160200 (E_RNA) where: Base-Base interactions energy: -487.784 where: short stacking energy: -204.750 Base-Backbone interact. energy: -0.028 local terms energy: -204.348159 where: bonds (distance) C4'-P energy: -36.486 bonds (distance) P-C4' energy: -34.452 flat angles C4'-P-C4' energy: -42.767 flat angles P-C4'-P energy: -30.738 tors. eta vs tors. theta energy: -59.905 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -677.144209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.144209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.898717 (E_RNA) where: Base-Base interactions energy: -475.789 where: short stacking energy: -192.414 Base-Backbone interact. energy: -0.566 local terms energy: -201.543460 where: bonds (distance) C4'-P energy: -34.809 bonds (distance) P-C4' energy: -32.940 flat angles C4'-P-C4' energy: -44.933 flat angles P-C4'-P energy: -29.975 tors. eta vs tors. theta energy: -58.886 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -667.624850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.624850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.821445 (E_RNA) where: Base-Base interactions energy: -463.115 where: short stacking energy: -194.999 Base-Backbone interact. energy: -0.005 local terms energy: -206.700943 where: bonds (distance) C4'-P energy: -34.247 bonds (distance) P-C4' energy: -35.954 flat angles C4'-P-C4' energy: -40.915 flat angles P-C4'-P energy: -33.460 tors. eta vs tors. theta energy: -62.124 Dist. restrs. and SS energy: 2.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -649.678821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.678821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.816507 (E_RNA) where: Base-Base interactions energy: -459.633 where: short stacking energy: -184.846 Base-Backbone interact. energy: -0.146 local terms energy: -190.037092 where: bonds (distance) C4'-P energy: -38.504 bonds (distance) P-C4' energy: -36.571 flat angles C4'-P-C4' energy: -38.918 flat angles P-C4'-P energy: -19.719 tors. eta vs tors. theta energy: -56.325 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: 6, replica: 3 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -640.937704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.937704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.106181 (E_RNA) where: Base-Base interactions energy: -454.494 where: short stacking energy: -183.911 Base-Backbone interact. energy: -0.076 local terms energy: -186.536353 where: bonds (distance) C4'-P energy: -21.787 bonds (distance) P-C4' energy: -34.788 flat angles C4'-P-C4' energy: -44.640 flat angles P-C4'-P energy: -27.230 tors. eta vs tors. theta energy: -58.091 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: 7, replica: 6 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -624.914767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.914767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.585628 (E_RNA) where: Base-Base interactions energy: -441.432 where: short stacking energy: -174.846 Base-Backbone interact. energy: -0.850 local terms energy: -183.302991 where: bonds (distance) C4'-P energy: -34.948 bonds (distance) P-C4' energy: -31.268 flat angles C4'-P-C4' energy: -41.174 flat angles P-C4'-P energy: -19.305 tors. eta vs tors. theta energy: -56.608 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: 5 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -568.584686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.584686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.231582 (E_RNA) where: Base-Base interactions energy: -408.184 where: short stacking energy: -154.096 Base-Backbone interact. energy: -0.384 local terms energy: -160.663616 where: bonds (distance) C4'-P energy: -31.496 bonds (distance) P-C4' energy: -30.202 flat angles C4'-P-C4' energy: -35.374 flat angles P-C4'-P energy: -28.730 tors. eta vs tors. theta energy: -34.862 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -582.578753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.578753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.856814 (E_RNA) where: Base-Base interactions energy: -420.072 where: short stacking energy: -165.529 Base-Backbone interact. energy: -0.421 local terms energy: -162.363425 where: bonds (distance) C4'-P energy: -29.543 bonds (distance) P-C4' energy: -31.538 flat angles C4'-P-C4' energy: -30.668 flat angles P-C4'-P energy: -24.007 tors. eta vs tors. theta energy: -46.608 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: 10, replica: 9 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -540.103488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.103488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.484728 (E_RNA) where: Base-Base interactions energy: -388.425 where: short stacking energy: -153.180 Base-Backbone interact. energy: 1.320 local terms energy: -153.379665 where: bonds (distance) C4'-P energy: -33.121 bonds (distance) P-C4' energy: -26.340 flat angles C4'-P-C4' energy: -36.088 flat angles P-C4'-P energy: -11.312 tors. eta vs tors. theta energy: -46.518 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -709.900725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.900725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.168849 (E_RNA) where: Base-Base interactions energy: -495.371 where: short stacking energy: -215.472 Base-Backbone interact. energy: -0.010 local terms energy: -214.788586 where: bonds (distance) C4'-P energy: -36.551 bonds (distance) P-C4' energy: -44.323 flat angles C4'-P-C4' energy: -42.967 flat angles P-C4'-P energy: -29.897 tors. eta vs tors. theta energy: -61.051 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: 2, replica: 1 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -692.705887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.705887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.123814 (E_RNA) where: Base-Base interactions energy: -478.178 where: short stacking energy: -205.348 Base-Backbone interact. energy: -0.295 local terms energy: -214.650797 where: bonds (distance) C4'-P energy: -34.306 bonds (distance) P-C4' energy: -37.544 flat angles C4'-P-C4' energy: -47.493 flat angles P-C4'-P energy: -30.689 tors. eta vs tors. theta energy: -64.620 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -680.011358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.011358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.662236 (E_RNA) where: Base-Base interactions energy: -475.166 where: short stacking energy: -198.324 Base-Backbone interact. energy: -0.049 local terms energy: -205.446704 where: bonds (distance) C4'-P energy: -33.062 bonds (distance) P-C4' energy: -34.185 flat angles C4'-P-C4' energy: -43.848 flat angles P-C4'-P energy: -35.612 tors. eta vs tors. theta energy: -58.739 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -653.525578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.525578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.645180 (E_RNA) where: Base-Base interactions energy: -458.625 where: short stacking energy: -180.387 Base-Backbone interact. energy: -0.718 local terms energy: -194.302208 where: bonds (distance) C4'-P energy: -39.935 bonds (distance) P-C4' energy: -36.272 flat angles C4'-P-C4' energy: -40.331 flat angles P-C4'-P energy: -28.366 tors. eta vs tors. theta energy: -49.398 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: 5, replica: 3 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -636.016478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.016478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.237808 (E_RNA) where: Base-Base interactions energy: -442.571 where: short stacking energy: -175.760 Base-Backbone interact. energy: -0.291 local terms energy: -193.376597 where: bonds (distance) C4'-P energy: -38.996 bonds (distance) P-C4' energy: -38.370 flat angles C4'-P-C4' energy: -37.277 flat angles P-C4'-P energy: -31.307 tors. eta vs tors. theta energy: -47.427 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: 4 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -635.315110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.315110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.049933 (E_RNA) where: Base-Base interactions energy: -453.704 where: short stacking energy: -180.906 Base-Backbone interact. energy: 4.004 local terms energy: -186.349077 where: bonds (distance) C4'-P energy: -30.685 bonds (distance) P-C4' energy: -34.790 flat angles C4'-P-C4' energy: -37.912 flat angles P-C4'-P energy: -22.942 tors. eta vs tors. theta energy: -60.020 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -620.821217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.821217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.020492 (E_RNA) where: Base-Base interactions energy: -447.920 where: short stacking energy: -178.491 Base-Backbone interact. energy: -0.635 local terms energy: -172.465063 where: bonds (distance) C4'-P energy: -25.885 bonds (distance) P-C4' energy: -32.154 flat angles C4'-P-C4' energy: -37.705 flat angles P-C4'-P energy: -26.329 tors. eta vs tors. theta energy: -50.393 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: 5 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -573.419496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.419496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.767790 (E_RNA) where: Base-Base interactions energy: -403.052 where: short stacking energy: -169.202 Base-Backbone interact. energy: -0.437 local terms energy: -171.278251 where: bonds (distance) C4'-P energy: -37.806 bonds (distance) P-C4' energy: -29.038 flat angles C4'-P-C4' energy: -37.180 flat angles P-C4'-P energy: -22.255 tors. eta vs tors. theta energy: -44.999 Dist. restrs. and SS energy: 1.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -597.145391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.145391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.493706 (E_RNA) where: Base-Base interactions energy: -422.336 where: short stacking energy: -172.086 Base-Backbone interact. energy: -0.220 local terms energy: -174.937814 where: bonds (distance) C4'-P energy: -30.765 bonds (distance) P-C4' energy: -35.749 flat angles C4'-P-C4' energy: -40.846 flat angles P-C4'-P energy: -14.035 tors. eta vs tors. theta energy: -53.543 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: 9 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -539.589861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.589861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.484374 (E_RNA) where: Base-Base interactions energy: -367.612 where: short stacking energy: -141.361 Base-Backbone interact. energy: -0.090 local terms energy: -172.782176 where: bonds (distance) C4'-P energy: -35.013 bonds (distance) P-C4' energy: -37.387 flat angles C4'-P-C4' energy: -39.002 flat angles P-C4'-P energy: -24.923 tors. eta vs tors. theta energy: -36.457 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: 1, replica: 2 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -706.559532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.559532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.099165 (E_RNA) where: Base-Base interactions energy: -488.663 where: short stacking energy: -199.942 Base-Backbone interact. energy: -0.249 local terms energy: -219.186920 where: bonds (distance) C4'-P energy: -40.342 bonds (distance) P-C4' energy: -39.325 flat angles C4'-P-C4' energy: -44.966 flat angles P-C4'-P energy: -32.923 tors. eta vs tors. theta energy: -61.631 Dist. restrs. and SS energy: 1.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -710.832716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.832716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.430180 (E_RNA) where: Base-Base interactions energy: -495.837 where: short stacking energy: -211.241 Base-Backbone interact. energy: -0.031 local terms energy: -215.561851 where: bonds (distance) C4'-P energy: -41.120 bonds (distance) P-C4' energy: -35.934 flat angles C4'-P-C4' energy: -44.977 flat angles P-C4'-P energy: -29.895 tors. eta vs tors. theta energy: -63.636 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: 7 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -687.374131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.374131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.804105 (E_RNA) where: Base-Base interactions energy: -482.978 where: short stacking energy: -206.782 Base-Backbone interact. energy: -0.012 local terms energy: -204.814041 where: bonds (distance) C4'-P energy: -37.827 bonds (distance) P-C4' energy: -33.406 flat angles C4'-P-C4' energy: -41.054 flat angles P-C4'-P energy: -26.990 tors. eta vs tors. theta energy: -65.537 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: 241 Temperature: 1.050000 Total energy: -676.742107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.742107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.463080 (E_RNA) where: Base-Base interactions energy: -469.483 where: short stacking energy: -190.440 Base-Backbone interact. energy: -0.078 local terms energy: -207.902239 where: bonds (distance) C4'-P energy: -35.969 bonds (distance) P-C4' energy: -41.713 flat angles C4'-P-C4' energy: -42.098 flat angles P-C4'-P energy: -24.078 tors. eta vs tors. theta energy: -64.044 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: 3 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -641.820906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.820906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.257935 (E_RNA) where: Base-Base interactions energy: -456.150 where: short stacking energy: -182.125 Base-Backbone interact. energy: -0.306 local terms energy: -185.801894 where: bonds (distance) C4'-P energy: -38.452 bonds (distance) P-C4' energy: -31.573 flat angles C4'-P-C4' energy: -39.079 flat angles P-C4'-P energy: -20.348 tors. eta vs tors. theta energy: -56.351 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: 6, replica: 4 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -646.812693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.812693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.563770 (E_RNA) where: Base-Base interactions energy: -455.749 where: short stacking energy: -192.432 Base-Backbone interact. energy: 2.466 local terms energy: -194.281707 where: bonds (distance) C4'-P energy: -34.998 bonds (distance) P-C4' energy: -33.716 flat angles C4'-P-C4' energy: -37.928 flat angles P-C4'-P energy: -29.878 tors. eta vs tors. theta energy: -57.761 Dist. restrs. and SS energy: 0.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -630.059284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.059284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.750488 (E_RNA) where: Base-Base interactions energy: -443.257 where: short stacking energy: -190.255 Base-Backbone interact. energy: -0.385 local terms energy: -187.108976 where: bonds (distance) C4'-P energy: -29.874 bonds (distance) P-C4' energy: -34.128 flat angles C4'-P-C4' energy: -36.069 flat angles P-C4'-P energy: -28.969 tors. eta vs tors. theta energy: -58.070 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -597.531371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.531371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.706264 (E_RNA) where: Base-Base interactions energy: -423.076 where: short stacking energy: -169.672 Base-Backbone interact. energy: -0.084 local terms energy: -174.545730 where: bonds (distance) C4'-P energy: -31.310 bonds (distance) P-C4' energy: -35.098 flat angles C4'-P-C4' energy: -40.102 flat angles P-C4'-P energy: -19.448 tors. eta vs tors. theta energy: -48.588 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: 9, replica: 5 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -540.625783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.625783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.188779 (E_RNA) where: Base-Base interactions energy: -389.117 where: short stacking energy: -141.530 Base-Backbone interact. energy: -0.274 local terms energy: -151.797652 where: bonds (distance) C4'-P energy: -31.147 bonds (distance) P-C4' energy: -25.658 flat angles C4'-P-C4' energy: -33.480 flat angles P-C4'-P energy: -23.085 tors. eta vs tors. theta energy: -38.428 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: 10, replica: 9 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -557.967560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.967560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.951898 (E_RNA) where: Base-Base interactions energy: -404.052 where: short stacking energy: -154.476 Base-Backbone interact. energy: 0.338 local terms energy: -155.238290 where: bonds (distance) C4'-P energy: -27.810 bonds (distance) P-C4' energy: -28.426 flat angles C4'-P-C4' energy: -31.633 flat angles P-C4'-P energy: -19.877 tors. eta vs tors. theta energy: -47.492 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: 1, replica: 2 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -718.446723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.446723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.854550 (E_RNA) where: Base-Base interactions energy: -503.476 where: short stacking energy: -196.819 Base-Backbone interact. energy: -0.829 local terms energy: -214.549998 where: bonds (distance) C4'-P energy: -41.924 bonds (distance) P-C4' energy: -40.329 flat angles C4'-P-C4' energy: -45.382 flat angles P-C4'-P energy: -26.579 tors. eta vs tors. theta energy: -60.337 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -696.794348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.794348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.914210 (E_RNA) where: Base-Base interactions energy: -489.868 where: short stacking energy: -202.174 Base-Backbone interact. energy: -0.038 local terms energy: -207.008351 where: bonds (distance) C4'-P energy: -38.363 bonds (distance) P-C4' energy: -34.534 flat angles C4'-P-C4' energy: -44.099 flat angles P-C4'-P energy: -30.445 tors. eta vs tors. theta energy: -59.568 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: 8 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -686.535275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.535275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.826531 (E_RNA) where: Base-Base interactions energy: -485.511 where: short stacking energy: -191.306 Base-Backbone interact. energy: -0.705 local terms energy: -200.610565 where: bonds (distance) C4'-P energy: -34.761 bonds (distance) P-C4' energy: -35.896 flat angles C4'-P-C4' energy: -43.307 flat angles P-C4'-P energy: -27.043 tors. eta vs tors. theta energy: -59.603 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: 7 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -682.875332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.875332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.413310 (E_RNA) where: Base-Base interactions energy: -468.357 where: short stacking energy: -200.091 Base-Backbone interact. energy: 0.026 local terms energy: -215.082677 where: bonds (distance) C4'-P energy: -38.176 bonds (distance) P-C4' energy: -33.924 flat angles C4'-P-C4' energy: -47.641 flat angles P-C4'-P energy: -30.376 tors. eta vs tors. theta energy: -64.966 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: 5, replica: 3 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -654.859249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.859249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.893806 (E_RNA) where: Base-Base interactions energy: -468.972 where: short stacking energy: -196.498 Base-Backbone interact. energy: 2.357 local terms energy: -188.279140 where: bonds (distance) C4'-P energy: -31.229 bonds (distance) P-C4' energy: -34.089 flat angles C4'-P-C4' energy: -40.253 flat angles P-C4'-P energy: -23.707 tors. eta vs tors. theta energy: -59.001 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: 6, replica: 4 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -668.435471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.435471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.426812 (E_RNA) where: Base-Base interactions energy: -472.506 where: short stacking energy: -190.006 Base-Backbone interact. energy: -0.506 local terms energy: -196.414482 where: bonds (distance) C4'-P energy: -35.237 bonds (distance) P-C4' energy: -32.337 flat angles C4'-P-C4' energy: -39.371 flat angles P-C4'-P energy: -27.822 tors. eta vs tors. theta energy: -61.648 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: 7, replica: 10 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -620.265436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.265436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.542785 (E_RNA) where: Base-Base interactions energy: -439.630 where: short stacking energy: -169.827 Base-Backbone interact. energy: -0.613 local terms energy: -180.300069 where: bonds (distance) C4'-P energy: -30.235 bonds (distance) P-C4' energy: -32.410 flat angles C4'-P-C4' energy: -34.577 flat angles P-C4'-P energy: -25.665 tors. eta vs tors. theta energy: -57.413 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: 6 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -634.175325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.175325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.575185 (E_RNA) where: Base-Base interactions energy: -448.864 where: short stacking energy: -188.498 Base-Backbone interact. energy: 1.102 local terms energy: -186.812800 where: bonds (distance) C4'-P energy: -35.915 bonds (distance) P-C4' energy: -28.119 flat angles C4'-P-C4' energy: -35.789 flat angles P-C4'-P energy: -27.257 tors. eta vs tors. theta energy: -59.732 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: 9 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -569.502767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.502767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.168072 (E_RNA) where: Base-Base interactions energy: -423.693 where: short stacking energy: -164.988 Base-Backbone interact. energy: -0.197 local terms energy: -146.278543 where: bonds (distance) C4'-P energy: -27.072 bonds (distance) P-C4' energy: -25.539 flat angles C4'-P-C4' energy: -31.011 flat angles P-C4'-P energy: -18.883 tors. eta vs tors. theta energy: -43.773 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -525.626375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.626375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.892554 (E_RNA) where: Base-Base interactions energy: -366.901 where: short stacking energy: -143.482 Base-Backbone interact. energy: 0.559 local terms energy: -159.550247 where: bonds (distance) C4'-P energy: -35.599 bonds (distance) P-C4' energy: -36.267 flat angles C4'-P-C4' energy: -29.303 flat angles P-C4'-P energy: -22.911 tors. eta vs tors. theta energy: -35.470 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: 2 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -717.823540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.823540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.081040 (E_RNA) where: Base-Base interactions energy: -505.661 where: short stacking energy: -207.606 Base-Backbone interact. energy: -0.503 local terms energy: -211.916839 where: bonds (distance) C4'-P energy: -38.450 bonds (distance) P-C4' energy: -36.688 flat angles C4'-P-C4' energy: -42.668 flat angles P-C4'-P energy: -33.044 tors. eta vs tors. theta energy: -61.067 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: 8 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -706.736618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.736618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.957706 (E_RNA) where: Base-Base interactions energy: -503.797 where: short stacking energy: -190.402 Base-Backbone interact. energy: -1.065 local terms energy: -202.095504 where: bonds (distance) C4'-P energy: -38.092 bonds (distance) P-C4' energy: -37.992 flat angles C4'-P-C4' energy: -41.194 flat angles P-C4'-P energy: -26.443 tors. eta vs tors. theta energy: -58.374 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: 1 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -682.055690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.055690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.258124 (E_RNA) where: Base-Base interactions energy: -473.166 where: short stacking energy: -203.508 Base-Backbone interact. energy: -0.091 local terms energy: -209.001078 where: bonds (distance) C4'-P energy: -37.092 bonds (distance) P-C4' energy: -30.928 flat angles C4'-P-C4' energy: -41.725 flat angles P-C4'-P energy: -33.264 tors. eta vs tors. theta energy: -65.992 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -682.114042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.114042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.481664 (E_RNA) where: Base-Base interactions energy: -473.557 where: short stacking energy: -202.589 Base-Backbone interact. energy: -0.003 local terms energy: -208.921943 where: bonds (distance) C4'-P energy: -33.178 bonds (distance) P-C4' energy: -34.160 flat angles C4'-P-C4' energy: -46.638 flat angles P-C4'-P energy: -29.205 tors. eta vs tors. theta energy: -65.741 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -647.700853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.700853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.411454 (E_RNA) where: Base-Base interactions energy: -461.142 where: short stacking energy: -187.462 Base-Backbone interact. energy: -0.085 local terms energy: -187.184831 where: bonds (distance) C4'-P energy: -34.674 bonds (distance) P-C4' energy: -34.531 flat angles C4'-P-C4' energy: -39.476 flat angles P-C4'-P energy: -24.520 tors. eta vs tors. theta energy: -53.984 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -645.996875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.996875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.855245 (E_RNA) where: Base-Base interactions energy: -457.106 where: short stacking energy: -181.026 Base-Backbone interact. energy: -0.191 local terms energy: -189.559123 where: bonds (distance) C4'-P energy: -32.991 bonds (distance) P-C4' energy: -31.762 flat angles C4'-P-C4' energy: -44.708 flat angles P-C4'-P energy: -26.263 tors. eta vs tors. theta energy: -53.834 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: 4 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -638.866702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.866702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.241351 (E_RNA) where: Base-Base interactions energy: -458.188 where: short stacking energy: -180.375 Base-Backbone interact. energy: -0.615 local terms energy: -180.438553 where: bonds (distance) C4'-P energy: -27.938 bonds (distance) P-C4' energy: -30.281 flat angles C4'-P-C4' energy: -38.463 flat angles P-C4'-P energy: -24.486 tors. eta vs tors. theta energy: -59.271 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -595.718654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.718654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.439438 (E_RNA) where: Base-Base interactions energy: -425.010 where: short stacking energy: -175.038 Base-Backbone interact. energy: -0.969 local terms energy: -170.460561 where: bonds (distance) C4'-P energy: -29.751 bonds (distance) P-C4' energy: -34.087 flat angles C4'-P-C4' energy: -33.857 flat angles P-C4'-P energy: -26.743 tors. eta vs tors. theta energy: -46.023 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: 9, replica: 6 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -599.004827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.004827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.454642 (E_RNA) where: Base-Base interactions energy: -420.713 where: short stacking energy: -171.555 Base-Backbone interact. energy: 0.062 local terms energy: -178.804245 where: bonds (distance) C4'-P energy: -34.464 bonds (distance) P-C4' energy: -29.687 flat angles C4'-P-C4' energy: -34.334 flat angles P-C4'-P energy: -27.036 tors. eta vs tors. theta energy: -53.283 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: 10, replica: 5 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -526.516728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.516728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.955747 (E_RNA) where: Base-Base interactions energy: -364.320 where: short stacking energy: -141.621 Base-Backbone interact. energy: 0.426 local terms energy: -163.061548 where: bonds (distance) C4'-P energy: -33.905 bonds (distance) P-C4' energy: -31.844 flat angles C4'-P-C4' energy: -33.156 flat angles P-C4'-P energy: -25.296 tors. eta vs tors. theta energy: -38.861 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: 2 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -712.478299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.478299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.915733 (E_RNA) where: Base-Base interactions energy: -486.573 where: short stacking energy: -204.537 Base-Backbone interact. energy: 3.573 local terms energy: -229.915380 where: bonds (distance) C4'-P energy: -40.880 bonds (distance) P-C4' energy: -45.263 flat angles C4'-P-C4' energy: -46.687 flat angles P-C4'-P energy: -29.065 tors. eta vs tors. theta energy: -68.021 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: 8 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -687.836573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.836573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.464086 (E_RNA) where: Base-Base interactions energy: -479.509 where: short stacking energy: -203.816 Base-Backbone interact. energy: -0.100 local terms energy: -208.855713 where: bonds (distance) C4'-P energy: -35.567 bonds (distance) P-C4' energy: -37.665 flat angles C4'-P-C4' energy: -43.785 flat angles P-C4'-P energy: -28.805 tors. eta vs tors. theta energy: -63.034 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -687.573718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.573718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.227805 (E_RNA) where: Base-Base interactions energy: -482.137 where: short stacking energy: -200.239 Base-Backbone interact. energy: -0.399 local terms energy: -205.691642 where: bonds (distance) C4'-P energy: -28.974 bonds (distance) P-C4' energy: -40.275 flat angles C4'-P-C4' energy: -45.691 flat angles P-C4'-P energy: -26.890 tors. eta vs tors. theta energy: -63.862 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: 7 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -662.820529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.820529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.506908 (E_RNA) where: Base-Base interactions energy: -466.531 where: short stacking energy: -196.163 Base-Backbone interact. energy: -0.013 local terms energy: -196.962853 where: bonds (distance) C4'-P energy: -35.526 bonds (distance) P-C4' energy: -40.663 flat angles C4'-P-C4' energy: -40.129 flat angles P-C4'-P energy: -19.640 tors. eta vs tors. theta energy: -61.004 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -663.204960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.204960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.731390 (E_RNA) where: Base-Base interactions energy: -457.255 where: short stacking energy: -189.400 Base-Backbone interact. energy: -0.113 local terms energy: -206.363111 where: bonds (distance) C4'-P energy: -31.625 bonds (distance) P-C4' energy: -36.668 flat angles C4'-P-C4' energy: -43.051 flat angles P-C4'-P energy: -32.010 tors. eta vs tors. theta energy: -63.010 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -636.722477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.722477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.793972 (E_RNA) where: Base-Base interactions energy: -452.489 where: short stacking energy: -184.406 Base-Backbone interact. energy: -0.415 local terms energy: -183.890030 where: bonds (distance) C4'-P energy: -25.954 bonds (distance) P-C4' energy: -35.622 flat angles C4'-P-C4' energy: -39.428 flat angles P-C4'-P energy: -24.124 tors. eta vs tors. theta energy: -58.763 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: 7, replica: 4 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -628.969997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.969997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.434118 (E_RNA) where: Base-Base interactions energy: -451.648 where: short stacking energy: -177.175 Base-Backbone interact. energy: 1.280 local terms energy: -179.066012 where: bonds (distance) C4'-P energy: -24.685 bonds (distance) P-C4' energy: -35.562 flat angles C4'-P-C4' energy: -41.593 flat angles P-C4'-P energy: -22.719 tors. eta vs tors. theta energy: -54.507 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: 9 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -589.048022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.048022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.213654 (E_RNA) where: Base-Base interactions energy: -431.632 where: short stacking energy: -165.463 Base-Backbone interact. energy: -0.781 local terms energy: -156.801228 where: bonds (distance) C4'-P energy: -29.771 bonds (distance) P-C4' energy: -30.748 flat angles C4'-P-C4' energy: -30.575 flat angles P-C4'-P energy: -18.544 tors. eta vs tors. theta energy: -47.163 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -539.337020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.337020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.661992 (E_RNA) where: Base-Base interactions energy: -378.890 where: short stacking energy: -135.962 Base-Backbone interact. energy: 0.185 local terms energy: -160.957006 where: bonds (distance) C4'-P energy: -29.851 bonds (distance) P-C4' energy: -32.192 flat angles C4'-P-C4' energy: -36.493 flat angles P-C4'-P energy: -27.329 tors. eta vs tors. theta energy: -35.092 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: 10, replica: 6 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -545.323487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.323487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.227332 (E_RNA) where: Base-Base interactions energy: -381.564 where: short stacking energy: -152.895 Base-Backbone interact. energy: -0.347 local terms energy: -164.316670 where: bonds (distance) C4'-P energy: -25.294 bonds (distance) P-C4' energy: -27.132 flat angles C4'-P-C4' energy: -39.354 flat angles P-C4'-P energy: -27.067 tors. eta vs tors. theta energy: -45.469 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: 1, replica: 2 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -718.867577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.867577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.547522 (E_RNA) where: Base-Base interactions energy: -508.056 where: short stacking energy: -203.805 Base-Backbone interact. energy: -0.018 local terms energy: -211.473460 where: bonds (distance) C4'-P energy: -37.908 bonds (distance) P-C4' energy: -32.016 flat angles C4'-P-C4' energy: -42.554 flat angles P-C4'-P energy: -33.070 tors. eta vs tors. theta energy: -65.925 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -688.957454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.957454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.473680 (E_RNA) where: Base-Base interactions energy: -485.679 where: short stacking energy: -195.055 Base-Backbone interact. energy: 0.537 local terms energy: -204.331641 where: bonds (distance) C4'-P energy: -37.287 bonds (distance) P-C4' energy: -34.453 flat angles C4'-P-C4' energy: -43.917 flat angles P-C4'-P energy: -26.969 tors. eta vs tors. theta energy: -61.706 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: 3, replica: 8 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -683.198864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.198864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.325262 (E_RNA) where: Base-Base interactions energy: -469.884 where: short stacking energy: -196.280 Base-Backbone interact. energy: -0.235 local terms energy: -213.206442 where: bonds (distance) C4'-P energy: -35.415 bonds (distance) P-C4' energy: -37.454 flat angles C4'-P-C4' energy: -44.441 flat angles P-C4'-P energy: -28.986 tors. eta vs tors. theta energy: -66.910 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: 7 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -659.801302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.801302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.248982 (E_RNA) where: Base-Base interactions energy: -468.847 where: short stacking energy: -191.251 Base-Backbone interact. energy: -0.722 local terms energy: -191.679443 where: bonds (distance) C4'-P energy: -36.454 bonds (distance) P-C4' energy: -37.598 flat angles C4'-P-C4' energy: -38.919 flat angles P-C4'-P energy: -23.785 tors. eta vs tors. theta energy: -54.924 Dist. restrs. and SS energy: 1.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -655.639712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.639712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.205569 (E_RNA) where: Base-Base interactions energy: -461.932 where: short stacking energy: -186.361 Base-Backbone interact. energy: -1.711 local terms energy: -192.562912 where: bonds (distance) C4'-P energy: -26.112 bonds (distance) P-C4' energy: -39.076 flat angles C4'-P-C4' energy: -37.737 flat angles P-C4'-P energy: -29.013 tors. eta vs tors. theta energy: -60.624 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -657.886329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.886329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.026815 (E_RNA) where: Base-Base interactions energy: -461.599 where: short stacking energy: -191.886 Base-Backbone interact. energy: -0.071 local terms energy: -196.356329 where: bonds (distance) C4'-P energy: -29.989 bonds (distance) P-C4' energy: -41.726 flat angles C4'-P-C4' energy: -42.932 flat angles P-C4'-P energy: -24.994 tors. eta vs tors. theta energy: -56.716 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: 7, replica: 10 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -606.425631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.425631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.670635 (E_RNA) where: Base-Base interactions energy: -429.155 where: short stacking energy: -175.267 Base-Backbone interact. energy: -0.235 local terms energy: -177.281153 where: bonds (distance) C4'-P energy: -32.615 bonds (distance) P-C4' energy: -28.020 flat angles C4'-P-C4' energy: -41.291 flat angles P-C4'-P energy: -28.733 tors. eta vs tors. theta energy: -46.622 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: 245 Temperature: 1.250000 Total energy: -590.773946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.773946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.165945 (E_RNA) where: Base-Base interactions energy: -411.314 where: short stacking energy: -160.768 Base-Backbone interact. energy: 1.700 local terms energy: -181.551554 where: bonds (distance) C4'-P energy: -28.597 bonds (distance) P-C4' energy: -35.361 flat angles C4'-P-C4' energy: -39.196 flat angles P-C4'-P energy: -31.714 tors. eta vs tors. theta energy: -46.683 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: 5 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -555.496107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.496107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.957312 (E_RNA) where: Base-Base interactions energy: -393.471 where: short stacking energy: -160.895 Base-Backbone interact. energy: -0.826 local terms energy: -162.660358 where: bonds (distance) C4'-P energy: -26.579 bonds (distance) P-C4' energy: -30.577 flat angles C4'-P-C4' energy: -36.105 flat angles P-C4'-P energy: -25.717 tors. eta vs tors. theta energy: -43.682 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: 10, replica: 6 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -586.207533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.207533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.557574 (E_RNA) where: Base-Base interactions energy: -418.426 where: short stacking energy: -155.379 Base-Backbone interact. energy: -0.320 local terms energy: -167.811765 where: bonds (distance) C4'-P energy: -36.280 bonds (distance) P-C4' energy: -29.716 flat angles C4'-P-C4' energy: -38.915 flat angles P-C4'-P energy: -19.604 tors. eta vs tors. theta energy: -43.296 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: 246 Temperature: 0.900000 Total energy: -705.929068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.929068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.465015 (E_RNA) where: Base-Base interactions energy: -492.626 where: short stacking energy: -208.223 Base-Backbone interact. energy: -0.884 local terms energy: -212.955421 where: bonds (distance) C4'-P energy: -40.446 bonds (distance) P-C4' energy: -38.945 flat angles C4'-P-C4' energy: -41.448 flat angles P-C4'-P energy: -29.444 tors. eta vs tors. theta energy: -62.672 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -699.389695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.389695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.034031 (E_RNA) where: Base-Base interactions energy: -485.431 where: short stacking energy: -203.317 Base-Backbone interact. energy: -0.295 local terms energy: -214.308584 where: bonds (distance) C4'-P energy: -39.121 bonds (distance) P-C4' energy: -40.135 flat angles C4'-P-C4' energy: -46.265 flat angles P-C4'-P energy: -26.799 tors. eta vs tors. theta energy: -61.989 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: 7 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -677.975618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.975618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.334629 (E_RNA) where: Base-Base interactions energy: -493.739 where: short stacking energy: -214.813 Base-Backbone interact. energy: -0.218 local terms energy: -184.377836 where: bonds (distance) C4'-P energy: -29.823 bonds (distance) P-C4' energy: -24.517 flat angles C4'-P-C4' energy: -41.709 flat angles P-C4'-P energy: -26.438 tors. eta vs tors. theta energy: -61.892 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -676.357815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.357815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.022553 (E_RNA) where: Base-Base interactions energy: -483.188 where: short stacking energy: -209.838 Base-Backbone interact. energy: -0.006 local terms energy: -193.828401 where: bonds (distance) C4'-P energy: -32.463 bonds (distance) P-C4' energy: -30.355 flat angles C4'-P-C4' energy: -39.374 flat angles P-C4'-P energy: -24.130 tors. eta vs tors. theta energy: -67.507 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: 3 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -647.814268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.814268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.324399 (E_RNA) where: Base-Base interactions energy: -453.847 where: short stacking energy: -179.879 Base-Backbone interact. energy: -0.049 local terms energy: -194.428245 where: bonds (distance) C4'-P energy: -35.988 bonds (distance) P-C4' energy: -33.562 flat angles C4'-P-C4' energy: -38.915 flat angles P-C4'-P energy: -29.674 tors. eta vs tors. theta energy: -56.288 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -637.539555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.539555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.958338 (E_RNA) where: Base-Base interactions energy: -456.426 where: short stacking energy: -180.270 Base-Backbone interact. energy: 0.339 local terms energy: -181.871784 where: bonds (distance) C4'-P energy: -32.272 bonds (distance) P-C4' energy: -29.126 flat angles C4'-P-C4' energy: -36.233 flat angles P-C4'-P energy: -29.333 tors. eta vs tors. theta energy: -54.908 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: 9 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -607.533997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.533997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.805820 (E_RNA) where: Base-Base interactions energy: -429.417 where: short stacking energy: -170.724 Base-Backbone interact. energy: -0.170 local terms energy: -178.218399 where: bonds (distance) C4'-P energy: -37.049 bonds (distance) P-C4' energy: -26.940 flat angles C4'-P-C4' energy: -39.775 flat angles P-C4'-P energy: -24.784 tors. eta vs tors. theta energy: -49.671 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -586.516880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.516880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.204882 (E_RNA) where: Base-Base interactions energy: -412.750 where: short stacking energy: -170.000 Base-Backbone interact. energy: -0.449 local terms energy: -174.005438 where: bonds (distance) C4'-P energy: -36.180 bonds (distance) P-C4' energy: -22.051 flat angles C4'-P-C4' energy: -34.737 flat angles P-C4'-P energy: -26.141 tors. eta vs tors. theta energy: -54.896 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: 9, replica: 6 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -598.633282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.633282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.999624 (E_RNA) where: Base-Base interactions energy: -432.144 where: short stacking energy: -168.339 Base-Backbone interact. energy: -0.177 local terms energy: -166.679419 where: bonds (distance) C4'-P energy: -34.359 bonds (distance) P-C4' energy: -25.987 flat angles C4'-P-C4' energy: -26.550 flat angles P-C4'-P energy: -28.400 tors. eta vs tors. theta energy: -51.383 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: 10, replica: 5 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -547.495911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.495911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.219295 (E_RNA) where: Base-Base interactions energy: -382.542 where: short stacking energy: -152.175 Base-Backbone interact. energy: -0.232 local terms energy: -165.444432 where: bonds (distance) C4'-P energy: -31.514 bonds (distance) P-C4' energy: -33.491 flat angles C4'-P-C4' energy: -32.364 flat angles P-C4'-P energy: -23.689 tors. eta vs tors. theta energy: -44.386 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: 2 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -712.945487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.945487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.437095 (E_RNA) where: Base-Base interactions energy: -499.926 where: short stacking energy: -210.392 Base-Backbone interact. energy: -0.187 local terms energy: -213.324022 where: bonds (distance) C4'-P energy: -34.772 bonds (distance) P-C4' energy: -39.963 flat angles C4'-P-C4' energy: -41.941 flat angles P-C4'-P energy: -30.543 tors. eta vs tors. theta energy: -66.105 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -684.688609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.688609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.029079 (E_RNA) where: Base-Base interactions energy: -477.754 where: short stacking energy: -190.021 Base-Backbone interact. energy: 0.577 local terms energy: -207.851521 where: bonds (distance) C4'-P energy: -41.369 bonds (distance) P-C4' energy: -38.610 flat angles C4'-P-C4' energy: -42.518 flat angles P-C4'-P energy: -24.920 tors. eta vs tors. theta energy: -60.435 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -681.483080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.483080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.560077 (E_RNA) where: Base-Base interactions energy: -479.568 where: short stacking energy: -191.727 Base-Backbone interact. energy: 0.137 local terms energy: -203.129544 where: bonds (distance) C4'-P energy: -33.021 bonds (distance) P-C4' energy: -36.982 flat angles C4'-P-C4' energy: -43.540 flat angles P-C4'-P energy: -25.839 tors. eta vs tors. theta energy: -63.748 Dist. restrs. and SS energy: 1.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -668.278974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.278974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.702844 (E_RNA) where: Base-Base interactions energy: -478.208 where: short stacking energy: -201.391 Base-Backbone interact. energy: -0.051 local terms energy: -190.443568 where: bonds (distance) C4'-P energy: -34.168 bonds (distance) P-C4' energy: -27.841 flat angles C4'-P-C4' energy: -41.416 flat angles P-C4'-P energy: -23.584 tors. eta vs tors. theta energy: -63.433 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: 3 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -664.727384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.727384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.943804 (E_RNA) where: Base-Base interactions energy: -472.647 where: short stacking energy: -194.526 Base-Backbone interact. energy: -0.178 local terms energy: -192.118124 where: bonds (distance) C4'-P energy: -34.611 bonds (distance) P-C4' energy: -35.674 flat angles C4'-P-C4' energy: -41.267 flat angles P-C4'-P energy: -20.284 tors. eta vs tors. theta energy: -60.281 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: 6, replica: 4 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -637.314568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.314568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.162398 (E_RNA) where: Base-Base interactions energy: -454.106 where: short stacking energy: -181.954 Base-Backbone interact. energy: -0.182 local terms energy: -183.873618 where: bonds (distance) C4'-P energy: -39.893 bonds (distance) P-C4' energy: -19.621 flat angles C4'-P-C4' energy: -32.275 flat angles P-C4'-P energy: -34.434 tors. eta vs tors. theta energy: -57.651 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: 7, replica: 9 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -616.300964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.300964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.963253 (E_RNA) where: Base-Base interactions energy: -442.773 where: short stacking energy: -170.710 Base-Backbone interact. energy: -0.037 local terms energy: -174.154083 where: bonds (distance) C4'-P energy: -36.037 bonds (distance) P-C4' energy: -29.997 flat angles C4'-P-C4' energy: -38.909 flat angles P-C4'-P energy: -19.805 tors. eta vs tors. theta energy: -49.406 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -576.584321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.584321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.933190 (E_RNA) where: Base-Base interactions energy: -420.185 where: short stacking energy: -168.670 Base-Backbone interact. energy: 2.333 local terms energy: -159.081774 where: bonds (distance) C4'-P energy: -31.805 bonds (distance) P-C4' energy: -27.184 flat angles C4'-P-C4' energy: -31.316 flat angles P-C4'-P energy: -19.932 tors. eta vs tors. theta energy: -48.845 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: 6 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -580.826463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.826463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.794456 (E_RNA) where: Base-Base interactions energy: -425.926 where: short stacking energy: -164.615 Base-Backbone interact. energy: -0.119 local terms energy: -155.748682 where: bonds (distance) C4'-P energy: -21.874 bonds (distance) P-C4' energy: -28.579 flat angles C4'-P-C4' energy: -29.581 flat angles P-C4'-P energy: -25.350 tors. eta vs tors. theta energy: -50.365 Dist. restrs. and SS energy: 0.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -539.094746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.094746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.580875 (E_RNA) where: Base-Base interactions energy: -396.998 where: short stacking energy: -163.090 Base-Backbone interact. energy: -0.247 local terms energy: -142.335649 where: bonds (distance) C4'-P energy: -19.444 bonds (distance) P-C4' energy: -31.115 flat angles C4'-P-C4' energy: -32.298 flat angles P-C4'-P energy: -18.464 tors. eta vs tors. theta energy: -41.014 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: 7 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -710.904504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.904504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.308137 (E_RNA) where: Base-Base interactions energy: -490.841 where: short stacking energy: -209.168 Base-Backbone interact. energy: 0.269 local terms energy: -220.736515 where: bonds (distance) C4'-P energy: -40.468 bonds (distance) P-C4' energy: -39.800 flat angles C4'-P-C4' energy: -42.523 flat angles P-C4'-P energy: -32.872 tors. eta vs tors. theta energy: -65.073 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -694.467478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.467478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.054907 (E_RNA) where: Base-Base interactions energy: -486.083 where: short stacking energy: -190.844 Base-Backbone interact. energy: -0.005 local terms energy: -208.967343 where: bonds (distance) C4'-P energy: -43.001 bonds (distance) P-C4' energy: -36.274 flat angles C4'-P-C4' energy: -41.662 flat angles P-C4'-P energy: -27.259 tors. eta vs tors. theta energy: -60.771 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -686.696792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.696792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.092953 (E_RNA) where: Base-Base interactions energy: -471.939 where: short stacking energy: -211.239 Base-Backbone interact. energy: -1.019 local terms energy: -214.134999 where: bonds (distance) C4'-P energy: -35.117 bonds (distance) P-C4' energy: -39.349 flat angles C4'-P-C4' energy: -40.363 flat angles P-C4'-P energy: -33.320 tors. eta vs tors. theta energy: -65.986 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -678.422588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.422588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.768435 (E_RNA) where: Base-Base interactions energy: -468.255 where: short stacking energy: -202.992 Base-Backbone interact. energy: 1.176 local terms energy: -211.690304 where: bonds (distance) C4'-P energy: -36.227 bonds (distance) P-C4' energy: -35.910 flat angles C4'-P-C4' energy: -42.148 flat angles P-C4'-P energy: -30.845 tors. eta vs tors. theta energy: -66.561 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -675.727346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.727346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.000307 (E_RNA) where: Base-Base interactions energy: -474.071 where: short stacking energy: -205.716 Base-Backbone interact. energy: -0.622 local terms energy: -201.306714 where: bonds (distance) C4'-P energy: -31.231 bonds (distance) P-C4' energy: -34.879 flat angles C4'-P-C4' energy: -45.475 flat angles P-C4'-P energy: -27.107 tors. eta vs tors. theta energy: -62.615 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: 6, replica: 4 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -623.002011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.002011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.113968 (E_RNA) where: Base-Base interactions energy: -441.759 where: short stacking energy: -166.713 Base-Backbone interact. energy: -0.031 local terms energy: -182.323039 where: bonds (distance) C4'-P energy: -37.227 bonds (distance) P-C4' energy: -40.826 flat angles C4'-P-C4' energy: -27.115 flat angles P-C4'-P energy: -20.714 tors. eta vs tors. theta energy: -56.440 Dist. restrs. and SS energy: 1.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -616.003545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.003545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.982547 (E_RNA) where: Base-Base interactions energy: -431.539 where: short stacking energy: -172.474 Base-Backbone interact. energy: 1.049 local terms energy: -186.492493 where: bonds (distance) C4'-P energy: -35.487 bonds (distance) P-C4' energy: -42.523 flat angles C4'-P-C4' energy: -30.792 flat angles P-C4'-P energy: -25.451 tors. eta vs tors. theta energy: -52.239 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: 8, replica: 10 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -572.502685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.502685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.804316 (E_RNA) where: Base-Base interactions energy: -411.942 where: short stacking energy: -168.380 Base-Backbone interact. energy: 1.574 local terms energy: -162.435814 where: bonds (distance) C4'-P energy: -19.759 bonds (distance) P-C4' energy: -35.008 flat angles C4'-P-C4' energy: -30.767 flat angles P-C4'-P energy: -27.647 tors. eta vs tors. theta energy: -49.254 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: 6 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -584.599452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.599452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.943642 (E_RNA) where: Base-Base interactions energy: -412.317 where: short stacking energy: -184.055 Base-Backbone interact. energy: -0.105 local terms energy: -172.522304 where: bonds (distance) C4'-P energy: -28.257 bonds (distance) P-C4' energy: -26.660 flat angles C4'-P-C4' energy: -36.499 flat angles P-C4'-P energy: -23.664 tors. eta vs tors. theta energy: -57.441 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -535.054583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.054583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.542961 (E_RNA) where: Base-Base interactions energy: -368.275 where: short stacking energy: -145.993 Base-Backbone interact. energy: -0.326 local terms energy: -166.941277 where: bonds (distance) C4'-P energy: -30.521 bonds (distance) P-C4' energy: -38.959 flat angles C4'-P-C4' energy: -32.942 flat angles P-C4'-P energy: -26.057 tors. eta vs tors. theta energy: -38.462 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: 7 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -701.930348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.930348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.692248 (E_RNA) where: Base-Base interactions energy: -499.046 where: short stacking energy: -202.995 Base-Backbone interact. energy: -0.365 local terms energy: -203.281773 where: bonds (distance) C4'-P energy: -35.637 bonds (distance) P-C4' energy: -42.276 flat angles C4'-P-C4' energy: -43.018 flat angles P-C4'-P energy: -19.586 tors. eta vs tors. theta energy: -62.765 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -702.405426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.405426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.984793 (E_RNA) where: Base-Base interactions energy: -497.790 where: short stacking energy: -202.739 Base-Backbone interact. energy: -0.005 local terms energy: -205.189827 where: bonds (distance) C4'-P energy: -33.438 bonds (distance) P-C4' energy: -34.004 flat angles C4'-P-C4' energy: -42.673 flat angles P-C4'-P energy: -31.163 tors. eta vs tors. theta energy: -63.913 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -681.356065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.356065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.637143 (E_RNA) where: Base-Base interactions energy: -476.077 where: short stacking energy: -206.411 Base-Backbone interact. energy: -0.002 local terms energy: -205.558644 where: bonds (distance) C4'-P energy: -27.984 bonds (distance) P-C4' energy: -40.516 flat angles C4'-P-C4' energy: -45.420 flat angles P-C4'-P energy: -29.286 tors. eta vs tors. theta energy: -62.353 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: 4, replica: 8 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -674.297713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.297713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.629685 (E_RNA) where: Base-Base interactions energy: -472.674 where: short stacking energy: -204.869 Base-Backbone interact. energy: 0.500 local terms energy: -202.454963 where: bonds (distance) C4'-P energy: -37.915 bonds (distance) P-C4' energy: -33.891 flat angles C4'-P-C4' energy: -37.052 flat angles P-C4'-P energy: -31.778 tors. eta vs tors. theta energy: -61.819 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: 3 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -648.340396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.340396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.925961 (E_RNA) where: Base-Base interactions energy: -469.740 where: short stacking energy: -178.121 Base-Backbone interact. energy: -0.163 local terms energy: -179.022411 where: bonds (distance) C4'-P energy: -24.977 bonds (distance) P-C4' energy: -35.792 flat angles C4'-P-C4' energy: -34.116 flat angles P-C4'-P energy: -28.739 tors. eta vs tors. theta energy: -55.398 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: 9 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -622.270585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.270585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.769324 (E_RNA) where: Base-Base interactions energy: -444.816 where: short stacking energy: -182.497 Base-Backbone interact. energy: -0.090 local terms energy: -177.863665 where: bonds (distance) C4'-P energy: -25.900 bonds (distance) P-C4' energy: -35.888 flat angles C4'-P-C4' energy: -36.921 flat angles P-C4'-P energy: -24.435 tors. eta vs tors. theta energy: -54.719 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: 4 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -617.202336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.202336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.432579 (E_RNA) where: Base-Base interactions energy: -451.661 where: short stacking energy: -183.338 Base-Backbone interact. energy: 2.218 local terms energy: -167.989975 where: bonds (distance) C4'-P energy: -23.668 bonds (distance) P-C4' energy: -20.338 flat angles C4'-P-C4' energy: -41.029 flat angles P-C4'-P energy: -30.889 tors. eta vs tors. theta energy: -52.065 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: 6 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -586.083499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.083499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.793385 (E_RNA) where: Base-Base interactions energy: -410.283 where: short stacking energy: -172.624 Base-Backbone interact. energy: -0.366 local terms energy: -176.144475 where: bonds (distance) C4'-P energy: -35.022 bonds (distance) P-C4' energy: -21.870 flat angles C4'-P-C4' energy: -38.268 flat angles P-C4'-P energy: -26.172 tors. eta vs tors. theta energy: -54.813 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -558.277268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.277268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.584407 (E_RNA) where: Base-Base interactions energy: -412.806 where: short stacking energy: -150.743 Base-Backbone interact. energy: 0.097 local terms energy: -145.875015 where: bonds (distance) C4'-P energy: -22.449 bonds (distance) P-C4' energy: -30.386 flat angles C4'-P-C4' energy: -32.840 flat angles P-C4'-P energy: -21.528 tors. eta vs tors. theta energy: -38.672 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: 5 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -549.687816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.687816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.010914 (E_RNA) where: Base-Base interactions energy: -390.256 where: short stacking energy: -146.032 Base-Backbone interact. energy: 0.018 local terms energy: -159.773093 where: bonds (distance) C4'-P energy: -23.291 bonds (distance) P-C4' energy: -35.689 flat angles C4'-P-C4' energy: -30.615 flat angles P-C4'-P energy: -24.953 tors. eta vs tors. theta energy: -45.225 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: 1, replica: 7 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -698.063143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.063143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.378369 (E_RNA) where: Base-Base interactions energy: -501.241 where: short stacking energy: -205.672 Base-Backbone interact. energy: -2.442 local terms energy: -194.695968 where: bonds (distance) C4'-P energy: -36.236 bonds (distance) P-C4' energy: -35.830 flat angles C4'-P-C4' energy: -41.332 flat angles P-C4'-P energy: -19.956 tors. eta vs tors. theta energy: -61.343 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: 2 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -696.281974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.281974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.455877 (E_RNA) where: Base-Base interactions energy: -499.285 where: short stacking energy: -198.541 Base-Backbone interact. energy: -0.098 local terms energy: -197.073658 where: bonds (distance) C4'-P energy: -38.281 bonds (distance) P-C4' energy: -31.722 flat angles C4'-P-C4' energy: -42.133 flat angles P-C4'-P energy: -24.650 tors. eta vs tors. theta energy: -60.288 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: 3, replica: 1 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -685.458304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.458304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.566973 (E_RNA) where: Base-Base interactions energy: -482.973 where: short stacking energy: -199.929 Base-Backbone interact. energy: -0.054 local terms energy: -203.539700 where: bonds (distance) C4'-P energy: -32.211 bonds (distance) P-C4' energy: -37.786 flat angles C4'-P-C4' energy: -42.523 flat angles P-C4'-P energy: -29.014 tors. eta vs tors. theta energy: -62.006 Dist. restrs. and SS energy: 1.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -675.016051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.016051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.057392 (E_RNA) where: Base-Base interactions energy: -479.856 where: short stacking energy: -208.012 Base-Backbone interact. energy: -0.084 local terms energy: -196.117361 where: bonds (distance) C4'-P energy: -23.799 bonds (distance) P-C4' energy: -37.888 flat angles C4'-P-C4' energy: -44.982 flat angles P-C4'-P energy: -24.231 tors. eta vs tors. theta energy: -65.218 Dist. restrs. and SS energy: 1.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -655.748177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.748177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.476678 (E_RNA) where: Base-Base interactions energy: -457.301 where: short stacking energy: -187.421 Base-Backbone interact. energy: -0.309 local terms energy: -198.867097 where: bonds (distance) C4'-P energy: -34.318 bonds (distance) P-C4' energy: -40.175 flat angles C4'-P-C4' energy: -35.802 flat angles P-C4'-P energy: -26.332 tors. eta vs tors. theta energy: -62.240 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -635.355337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.355337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.787197 (E_RNA) where: Base-Base interactions energy: -452.306 where: short stacking energy: -186.491 Base-Backbone interact. energy: 0.110 local terms energy: -183.591810 where: bonds (distance) C4'-P energy: -36.291 bonds (distance) P-C4' energy: -27.752 flat angles C4'-P-C4' energy: -36.214 flat angles P-C4'-P energy: -25.461 tors. eta vs tors. theta energy: -57.874 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: 4 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -595.983068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.983068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.455661 (E_RNA) where: Base-Base interactions energy: -421.797 where: short stacking energy: -166.423 Base-Backbone interact. energy: -0.162 local terms energy: -174.497026 where: bonds (distance) C4'-P energy: -30.586 bonds (distance) P-C4' energy: -31.381 flat angles C4'-P-C4' energy: -37.261 flat angles P-C4'-P energy: -27.194 tors. eta vs tors. theta energy: -48.075 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: 6 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -591.122406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.122406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.930612 (E_RNA) where: Base-Base interactions energy: -441.428 where: short stacking energy: -171.811 Base-Backbone interact. energy: 1.418 local terms energy: -153.920730 where: bonds (distance) C4'-P energy: -26.862 bonds (distance) P-C4' energy: -30.560 flat angles C4'-P-C4' energy: -33.546 flat angles P-C4'-P energy: -19.069 tors. eta vs tors. theta energy: -43.883 Dist. restrs. and SS energy: 2.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -600.817431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.817431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.079180 (E_RNA) where: Base-Base interactions energy: -419.668 where: short stacking energy: -171.172 Base-Backbone interact. energy: -0.172 local terms energy: -181.239163 where: bonds (distance) C4'-P energy: -36.683 bonds (distance) P-C4' energy: -29.869 flat angles C4'-P-C4' energy: -36.635 flat angles P-C4'-P energy: -26.087 tors. eta vs tors. theta energy: -51.965 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: 10, replica: 10 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -548.103889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.103889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.473738 (E_RNA) where: Base-Base interactions energy: -382.432 where: short stacking energy: -157.728 Base-Backbone interact. energy: -0.569 local terms energy: -165.473095 where: bonds (distance) C4'-P energy: -27.544 bonds (distance) P-C4' energy: -35.418 flat angles C4'-P-C4' energy: -29.377 flat angles P-C4'-P energy: -25.630 tors. eta vs tors. theta energy: -47.503 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: 7 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -694.376518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.376518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.822817 (E_RNA) where: Base-Base interactions energy: -484.587 where: short stacking energy: -212.860 Base-Backbone interact. energy: -0.011 local terms energy: -210.225204 where: bonds (distance) C4'-P energy: -26.120 bonds (distance) P-C4' energy: -40.843 flat angles C4'-P-C4' energy: -47.823 flat angles P-C4'-P energy: -32.693 tors. eta vs tors. theta energy: -62.746 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: 2, replica: 1 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -695.606648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.606648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.345763 (E_RNA) where: Base-Base interactions energy: -483.736 where: short stacking energy: -200.336 Base-Backbone interact. energy: -0.051 local terms energy: -212.559092 where: bonds (distance) C4'-P energy: -41.679 bonds (distance) P-C4' energy: -40.569 flat angles C4'-P-C4' energy: -38.239 flat angles P-C4'-P energy: -30.083 tors. eta vs tors. theta energy: -61.988 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -684.220768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.220768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.991053 (E_RNA) where: Base-Base interactions energy: -480.996 where: short stacking energy: -202.363 Base-Backbone interact. energy: -0.016 local terms energy: -203.978424 where: bonds (distance) C4'-P energy: -35.703 bonds (distance) P-C4' energy: -32.410 flat angles C4'-P-C4' energy: -43.116 flat angles P-C4'-P energy: -28.935 tors. eta vs tors. theta energy: -63.814 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: 4, replica: 8 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -670.623194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.623194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.826873 (E_RNA) where: Base-Base interactions energy: -475.537 where: short stacking energy: -202.366 Base-Backbone interact. energy: 0.124 local terms energy: -195.414173 where: bonds (distance) C4'-P energy: -28.299 bonds (distance) P-C4' energy: -35.006 flat angles C4'-P-C4' energy: -42.233 flat angles P-C4'-P energy: -29.084 tors. eta vs tors. theta energy: -60.792 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: 3 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -648.854109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.854109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.450740 (E_RNA) where: Base-Base interactions energy: -460.026 where: short stacking energy: -197.627 Base-Backbone interact. energy: -0.149 local terms energy: -189.276133 where: bonds (distance) C4'-P energy: -33.502 bonds (distance) P-C4' energy: -33.658 flat angles C4'-P-C4' energy: -40.938 flat angles P-C4'-P energy: -19.878 tors. eta vs tors. theta energy: -61.301 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -645.062181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.062181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.199856 (E_RNA) where: Base-Base interactions energy: -455.601 where: short stacking energy: -186.122 Base-Backbone interact. energy: -0.149 local terms energy: -189.450544 where: bonds (distance) C4'-P energy: -32.785 bonds (distance) P-C4' energy: -32.824 flat angles C4'-P-C4' energy: -39.669 flat angles P-C4'-P energy: -28.119 tors. eta vs tors. theta energy: -56.053 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: 7, replica: 4 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -629.135788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.135788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.159962 (E_RNA) where: Base-Base interactions energy: -445.798 where: short stacking energy: -186.018 Base-Backbone interact. energy: -0.065 local terms energy: -183.297451 where: bonds (distance) C4'-P energy: -22.083 bonds (distance) P-C4' energy: -38.061 flat angles C4'-P-C4' energy: -42.506 flat angles P-C4'-P energy: -24.306 tors. eta vs tors. theta energy: -56.340 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -602.815198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.815198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.470486 (E_RNA) where: Base-Base interactions energy: -434.335 where: short stacking energy: -181.699 Base-Backbone interact. energy: -0.359 local terms energy: -168.776039 where: bonds (distance) C4'-P energy: -34.366 bonds (distance) P-C4' energy: -28.524 flat angles C4'-P-C4' energy: -30.867 flat angles P-C4'-P energy: -20.162 tors. eta vs tors. theta energy: -54.857 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: 6 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -567.823999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.823999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.681238 (E_RNA) where: Base-Base interactions energy: -401.563 where: short stacking energy: -152.432 Base-Backbone interact. energy: -0.272 local terms energy: -166.845954 where: bonds (distance) C4'-P energy: -25.385 bonds (distance) P-C4' energy: -38.900 flat angles C4'-P-C4' energy: -35.990 flat angles P-C4'-P energy: -18.789 tors. eta vs tors. theta energy: -47.782 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: 10, replica: 10 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -549.924884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.924884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.184263 (E_RNA) where: Base-Base interactions energy: -388.426 where: short stacking energy: -140.968 Base-Backbone interact. energy: -0.754 local terms energy: -162.004242 where: bonds (distance) C4'-P energy: -24.681 bonds (distance) P-C4' energy: -32.454 flat angles C4'-P-C4' energy: -28.475 flat angles P-C4'-P energy: -32.840 tors. eta vs tors. theta energy: -43.554 Dist. restrs. and SS energy: 1.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -705.060803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.060803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.295356 (E_RNA) where: Base-Base interactions energy: -484.227 where: short stacking energy: -197.662 Base-Backbone interact. energy: -0.045 local terms energy: -221.023964 where: bonds (distance) C4'-P energy: -40.455 bonds (distance) P-C4' energy: -37.727 flat angles C4'-P-C4' energy: -44.562 flat angles P-C4'-P energy: -35.872 tors. eta vs tors. theta energy: -62.408 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: 7 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -679.889838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.889838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.346365 (E_RNA) where: Base-Base interactions energy: -475.502 where: short stacking energy: -184.024 Base-Backbone interact. energy: -0.135 local terms energy: -204.708855 where: bonds (distance) C4'-P energy: -34.086 bonds (distance) P-C4' energy: -37.806 flat angles C4'-P-C4' energy: -46.378 flat angles P-C4'-P energy: -31.265 tors. eta vs tors. theta energy: -55.174 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -696.885557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.885557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.074329 (E_RNA) where: Base-Base interactions energy: -492.439 where: short stacking energy: -201.953 Base-Backbone interact. energy: 0.053 local terms energy: -204.687825 where: bonds (distance) C4'-P energy: -31.672 bonds (distance) P-C4' energy: -36.373 flat angles C4'-P-C4' energy: -39.111 flat angles P-C4'-P energy: -29.771 tors. eta vs tors. theta energy: -67.761 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: 8 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -671.863482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.863482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.190174 (E_RNA) where: Base-Base interactions energy: -469.894 where: short stacking energy: -195.052 Base-Backbone interact. energy: 0.411 local terms energy: -202.707252 where: bonds (distance) C4'-P energy: -33.175 bonds (distance) P-C4' energy: -37.381 flat angles C4'-P-C4' energy: -38.856 flat angles P-C4'-P energy: -30.869 tors. eta vs tors. theta energy: -62.426 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: 3 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -663.259449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.259449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.493517 (E_RNA) where: Base-Base interactions energy: -480.421 where: short stacking energy: -188.483 Base-Backbone interact. energy: -0.152 local terms energy: -182.920794 where: bonds (distance) C4'-P energy: -33.036 bonds (distance) P-C4' energy: -29.640 flat angles C4'-P-C4' energy: -44.133 flat angles P-C4'-P energy: -19.384 tors. eta vs tors. theta energy: -56.729 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: 9 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -631.514114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.514114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.646407 (E_RNA) where: Base-Base interactions energy: -451.628 where: short stacking energy: -192.925 Base-Backbone interact. energy: -0.532 local terms energy: -180.486129 where: bonds (distance) C4'-P energy: -37.443 bonds (distance) P-C4' energy: -32.171 flat angles C4'-P-C4' energy: -35.933 flat angles P-C4'-P energy: -18.811 tors. eta vs tors. theta energy: -56.129 Dist. restrs. and SS energy: 1.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -608.901743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.901743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.669131 (E_RNA) where: Base-Base interactions energy: -421.324 where: short stacking energy: -168.074 Base-Backbone interact. energy: -0.028 local terms energy: -188.317230 where: bonds (distance) C4'-P energy: -34.169 bonds (distance) P-C4' energy: -38.805 flat angles C4'-P-C4' energy: -38.489 flat angles P-C4'-P energy: -28.552 tors. eta vs tors. theta energy: -48.303 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -620.135835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.135835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.464379 (E_RNA) where: Base-Base interactions energy: -447.604 where: short stacking energy: -184.162 Base-Backbone interact. energy: -0.144 local terms energy: -172.717030 where: bonds (distance) C4'-P energy: -37.772 bonds (distance) P-C4' energy: -19.689 flat angles C4'-P-C4' energy: -39.994 flat angles P-C4'-P energy: -19.847 tors. eta vs tors. theta energy: -55.415 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: 9, replica: 10 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -579.236919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.236919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.010166 (E_RNA) where: Base-Base interactions energy: -393.213 where: short stacking energy: -167.560 Base-Backbone interact. energy: 1.616 local terms energy: -188.412540 where: bonds (distance) C4'-P energy: -36.987 bonds (distance) P-C4' energy: -35.676 flat angles C4'-P-C4' energy: -41.076 flat angles P-C4'-P energy: -24.146 tors. eta vs tors. theta energy: -50.527 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: 10, replica: 6 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -549.122714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.122714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.845385 (E_RNA) where: Base-Base interactions energy: -399.238 where: short stacking energy: -153.055 Base-Backbone interact. energy: -0.337 local terms energy: -150.270248 where: bonds (distance) C4'-P energy: -27.139 bonds (distance) P-C4' energy: -29.360 flat angles C4'-P-C4' energy: -32.255 flat angles P-C4'-P energy: -20.934 tors. eta vs tors. theta energy: -40.582 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: 253 Temperature: 0.900000 Total energy: -697.059196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.059196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.471252 (E_RNA) where: Base-Base interactions energy: -483.987 where: short stacking energy: -203.792 Base-Backbone interact. energy: -1.198 local terms energy: -212.286423 where: bonds (distance) C4'-P energy: -36.991 bonds (distance) P-C4' energy: -37.521 flat angles C4'-P-C4' energy: -43.519 flat angles P-C4'-P energy: -32.384 tors. eta vs tors. theta energy: -61.872 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: 253 Temperature: 0.950000 Total energy: -691.326391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.326391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.473812 (E_RNA) where: Base-Base interactions energy: -482.610 where: short stacking energy: -203.165 Base-Backbone interact. energy: 0.241 local terms energy: -209.105530 where: bonds (distance) C4'-P energy: -37.306 bonds (distance) P-C4' energy: -33.787 flat angles C4'-P-C4' energy: -37.896 flat angles P-C4'-P energy: -34.798 tors. eta vs tors. theta energy: -65.318 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -677.973439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.973439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.333068 (E_RNA) where: Base-Base interactions energy: -475.917 where: short stacking energy: -202.313 Base-Backbone interact. energy: 0.136 local terms energy: -202.551518 where: bonds (distance) C4'-P energy: -36.226 bonds (distance) P-C4' energy: -30.159 flat angles C4'-P-C4' energy: -42.610 flat angles P-C4'-P energy: -29.530 tors. eta vs tors. theta energy: -64.027 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: 4, replica: 3 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -686.283833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.283833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.653679 (E_RNA) where: Base-Base interactions energy: -472.258 where: short stacking energy: -196.835 Base-Backbone interact. energy: -0.065 local terms energy: -214.330148 where: bonds (distance) C4'-P energy: -39.163 bonds (distance) P-C4' energy: -35.098 flat angles C4'-P-C4' energy: -42.577 flat angles P-C4'-P energy: -33.297 tors. eta vs tors. theta energy: -64.195 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: 253 Temperature: 1.100000 Total energy: -653.012670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.012670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.464086 (E_RNA) where: Base-Base interactions energy: -468.975 where: short stacking energy: -195.982 Base-Backbone interact. energy: -0.143 local terms energy: -184.346567 where: bonds (distance) C4'-P energy: -25.518 bonds (distance) P-C4' energy: -31.675 flat angles C4'-P-C4' energy: -34.614 flat angles P-C4'-P energy: -27.582 tors. eta vs tors. theta energy: -64.956 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -642.015979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.015979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.094711 (E_RNA) where: Base-Base interactions energy: -455.489 where: short stacking energy: -197.500 Base-Backbone interact. energy: -0.023 local terms energy: -186.582490 where: bonds (distance) C4'-P energy: -36.565 bonds (distance) P-C4' energy: -21.978 flat angles C4'-P-C4' energy: -36.563 flat angles P-C4'-P energy: -27.606 tors. eta vs tors. theta energy: -63.870 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: 9 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -626.531755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.531755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.130306 (E_RNA) where: Base-Base interactions energy: -458.534 where: short stacking energy: -186.922 Base-Backbone interact. energy: -0.342 local terms energy: -168.254722 where: bonds (distance) C4'-P energy: -22.253 bonds (distance) P-C4' energy: -25.897 flat angles C4'-P-C4' energy: -40.360 flat angles P-C4'-P energy: -19.635 tors. eta vs tors. theta energy: -60.110 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: 10 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -586.423710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.423710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.937312 (E_RNA) where: Base-Base interactions energy: -416.762 where: short stacking energy: -167.602 Base-Backbone interact. energy: -0.533 local terms energy: -169.642570 where: bonds (distance) C4'-P energy: -32.009 bonds (distance) P-C4' energy: -35.755 flat angles C4'-P-C4' energy: -34.484 flat angles P-C4'-P energy: -19.356 tors. eta vs tors. theta energy: -48.038 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: 4 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -582.495395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.495395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.638285 (E_RNA) where: Base-Base interactions energy: -420.025 where: short stacking energy: -167.604 Base-Backbone interact. energy: -0.275 local terms energy: -162.337569 where: bonds (distance) C4'-P energy: -29.037 bonds (distance) P-C4' energy: -28.858 flat angles C4'-P-C4' energy: -33.546 flat angles P-C4'-P energy: -23.909 tors. eta vs tors. theta energy: -46.987 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: 10, replica: 6 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -572.102558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.102558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.104803 (E_RNA) where: Base-Base interactions energy: -417.396 where: short stacking energy: -164.969 Base-Backbone interact. energy: -0.256 local terms energy: -155.453440 where: bonds (distance) C4'-P energy: -34.165 bonds (distance) P-C4' energy: -28.037 flat angles C4'-P-C4' energy: -33.692 flat angles P-C4'-P energy: -12.360 tors. eta vs tors. theta energy: -47.200 Dist. restrs. and SS energy: 1.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -712.552124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.552124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.884559 (E_RNA) where: Base-Base interactions energy: -493.000 where: short stacking energy: -211.773 Base-Backbone interact. energy: -0.193 local terms energy: -219.691896 where: bonds (distance) C4'-P energy: -36.565 bonds (distance) P-C4' energy: -38.313 flat angles C4'-P-C4' energy: -45.690 flat angles P-C4'-P energy: -33.660 tors. eta vs tors. theta energy: -65.464 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: 1 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -692.363412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.363412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.905608 (E_RNA) where: Base-Base interactions energy: -487.410 where: short stacking energy: -201.991 Base-Backbone interact. energy: -0.201 local terms energy: -205.294602 where: bonds (distance) C4'-P energy: -37.126 bonds (distance) P-C4' energy: -38.714 flat angles C4'-P-C4' energy: -41.165 flat angles P-C4'-P energy: -23.967 tors. eta vs tors. theta energy: -64.323 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -674.664516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.664516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.854401 (E_RNA) where: Base-Base interactions energy: -480.527 where: short stacking energy: -198.919 Base-Backbone interact. energy: -0.013 local terms energy: -194.314322 where: bonds (distance) C4'-P energy: -31.264 bonds (distance) P-C4' energy: -28.206 flat angles C4'-P-C4' energy: -43.908 flat angles P-C4'-P energy: -27.351 tors. eta vs tors. theta energy: -63.586 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -674.374658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.374658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.633182 (E_RNA) where: Base-Base interactions energy: -473.415 where: short stacking energy: -194.794 Base-Backbone interact. energy: -0.001 local terms energy: -201.216909 where: bonds (distance) C4'-P energy: -35.736 bonds (distance) P-C4' energy: -28.502 flat angles C4'-P-C4' energy: -42.602 flat angles P-C4'-P energy: -31.394 tors. eta vs tors. theta energy: -62.983 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: 5 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -637.472354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.472354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.730944 (E_RNA) where: Base-Base interactions energy: -452.279 where: short stacking energy: -172.555 Base-Backbone interact. energy: -0.610 local terms energy: -184.841300 where: bonds (distance) C4'-P energy: -34.892 bonds (distance) P-C4' energy: -31.298 flat angles C4'-P-C4' energy: -44.486 flat angles P-C4'-P energy: -22.821 tors. eta vs tors. theta energy: -51.345 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: 6, replica: 8 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -630.062201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.062201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.264560 (E_RNA) where: Base-Base interactions energy: -458.285 where: short stacking energy: -187.580 Base-Backbone interact. energy: -0.323 local terms energy: -171.656429 where: bonds (distance) C4'-P energy: -30.173 bonds (distance) P-C4' energy: -28.354 flat angles C4'-P-C4' energy: -41.347 flat angles P-C4'-P energy: -16.017 tors. eta vs tors. theta energy: -55.766 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -619.650183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.650183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.890853 (E_RNA) where: Base-Base interactions energy: -438.915 where: short stacking energy: -180.275 Base-Backbone interact. energy: -0.040 local terms energy: -180.936618 where: bonds (distance) C4'-P energy: -34.309 bonds (distance) P-C4' energy: -30.505 flat angles C4'-P-C4' energy: -34.777 flat angles P-C4'-P energy: -29.594 tors. eta vs tors. theta energy: -51.751 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: 10 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -618.825633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.825633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.123598 (E_RNA) where: Base-Base interactions energy: -439.956 where: short stacking energy: -179.469 Base-Backbone interact. energy: 0.428 local terms energy: -179.595062 where: bonds (distance) C4'-P energy: -32.823 bonds (distance) P-C4' energy: -27.665 flat angles C4'-P-C4' energy: -33.593 flat angles P-C4'-P energy: -32.149 tors. eta vs tors. theta energy: -53.365 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: 6 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -582.663858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.663858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.835112 (E_RNA) where: Base-Base interactions energy: -425.713 where: short stacking energy: -169.116 Base-Backbone interact. energy: -0.994 local terms energy: -157.127933 where: bonds (distance) C4'-P energy: -29.719 bonds (distance) P-C4' energy: -25.379 flat angles C4'-P-C4' energy: -31.661 flat angles P-C4'-P energy: -19.027 tors. eta vs tors. theta energy: -51.342 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: 10, replica: 4 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -575.793364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.793364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.634713 (E_RNA) where: Base-Base interactions energy: -408.903 where: short stacking energy: -157.090 Base-Backbone interact. energy: -0.661 local terms energy: -167.070533 where: bonds (distance) C4'-P energy: -23.859 bonds (distance) P-C4' energy: -29.872 flat angles C4'-P-C4' energy: -36.902 flat angles P-C4'-P energy: -28.363 tors. eta vs tors. theta energy: -48.075 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: 7 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -713.797049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.797049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.939347 (E_RNA) where: Base-Base interactions energy: -491.006 where: short stacking energy: -207.236 Base-Backbone interact. energy: -0.006 local terms energy: -222.927469 where: bonds (distance) C4'-P energy: -38.146 bonds (distance) P-C4' energy: -40.012 flat angles C4'-P-C4' energy: -45.936 flat angles P-C4'-P energy: -30.772 tors. eta vs tors. theta energy: -68.061 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -688.548965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.548965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.958727 (E_RNA) where: Base-Base interactions energy: -480.841 where: short stacking energy: -203.220 Base-Backbone interact. energy: -1.393 local terms energy: -206.725659 where: bonds (distance) C4'-P energy: -38.693 bonds (distance) P-C4' energy: -37.597 flat angles C4'-P-C4' energy: -40.156 flat angles P-C4'-P energy: -29.427 tors. eta vs tors. theta energy: -60.854 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: 3, replica: 3 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -676.562575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.562575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.210551 (E_RNA) where: Base-Base interactions energy: -486.077 where: short stacking energy: -192.932 Base-Backbone interact. energy: -0.081 local terms energy: -191.051837 where: bonds (distance) C4'-P energy: -27.469 bonds (distance) P-C4' energy: -38.926 flat angles C4'-P-C4' energy: -35.189 flat angles P-C4'-P energy: -26.945 tors. eta vs tors. theta energy: -62.524 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: 4, replica: 5 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -660.354127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.354127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.547232 (E_RNA) where: Base-Base interactions energy: -462.562 where: short stacking energy: -186.640 Base-Backbone interact. energy: -0.050 local terms energy: -197.935852 where: bonds (distance) C4'-P energy: -34.789 bonds (distance) P-C4' energy: -28.579 flat angles C4'-P-C4' energy: -39.079 flat angles P-C4'-P energy: -31.771 tors. eta vs tors. theta energy: -63.716 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: 5, replica: 2 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -662.169734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.169734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.537536 (E_RNA) where: Base-Base interactions energy: -470.710 where: short stacking energy: -192.041 Base-Backbone interact. energy: -0.281 local terms energy: -191.546094 where: bonds (distance) C4'-P energy: -34.896 bonds (distance) P-C4' energy: -31.258 flat angles C4'-P-C4' energy: -38.224 flat angles P-C4'-P energy: -27.669 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: 9 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -646.277998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.277998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.477195 (E_RNA) where: Base-Base interactions energy: -456.107 where: short stacking energy: -192.286 Base-Backbone interact. energy: 0.113 local terms energy: -190.483431 where: bonds (distance) C4'-P energy: -37.024 bonds (distance) P-C4' energy: -35.100 flat angles C4'-P-C4' energy: -35.759 flat angles P-C4'-P energy: -23.124 tors. eta vs tors. theta energy: -59.477 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: 255 Temperature: 1.200000 Total energy: -627.844387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.844387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.629643 (E_RNA) where: Base-Base interactions energy: -440.692 where: short stacking energy: -184.651 Base-Backbone interact. energy: -0.200 local terms energy: -187.737571 where: bonds (distance) C4'-P energy: -32.803 bonds (distance) P-C4' energy: -37.047 flat angles C4'-P-C4' energy: -38.664 flat angles P-C4'-P energy: -24.047 tors. eta vs tors. theta energy: -55.177 Dist. restrs. and SS energy: 0.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -600.839591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.839591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.475718 (E_RNA) where: Base-Base interactions energy: -421.500 where: short stacking energy: -166.171 Base-Backbone interact. energy: -0.244 local terms energy: -179.732614 where: bonds (distance) C4'-P energy: -26.661 bonds (distance) P-C4' energy: -37.850 flat angles C4'-P-C4' energy: -35.233 flat angles P-C4'-P energy: -24.766 tors. eta vs tors. theta energy: -55.222 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -587.454860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.454860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.726523 (E_RNA) where: Base-Base interactions energy: -425.397 where: short stacking energy: -171.321 Base-Backbone interact. energy: 1.386 local terms energy: -163.715212 where: bonds (distance) C4'-P energy: -27.781 bonds (distance) P-C4' energy: -27.141 flat angles C4'-P-C4' energy: -36.879 flat angles P-C4'-P energy: -23.954 tors. eta vs tors. theta energy: -47.961 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: 4 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -558.192266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.192266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.805454 (E_RNA) where: Base-Base interactions energy: -391.258 where: short stacking energy: -164.767 Base-Backbone interact. energy: 0.008 local terms energy: -167.555206 where: bonds (distance) C4'-P energy: -20.406 bonds (distance) P-C4' energy: -34.299 flat angles C4'-P-C4' energy: -37.416 flat angles P-C4'-P energy: -22.876 tors. eta vs tors. theta energy: -52.558 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: 1, replica: 7 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -713.917799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.917799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.451050 (E_RNA) where: Base-Base interactions energy: -496.873 where: short stacking energy: -210.037 Base-Backbone interact. energy: -0.762 local terms energy: -216.816431 where: bonds (distance) C4'-P energy: -37.033 bonds (distance) P-C4' energy: -39.776 flat angles C4'-P-C4' energy: -45.958 flat angles P-C4'-P energy: -27.392 tors. eta vs tors. theta energy: -66.656 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -681.390433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.390433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.685845 (E_RNA) where: Base-Base interactions energy: -486.885 where: short stacking energy: -192.925 Base-Backbone interact. energy: -0.147 local terms energy: -194.653192 where: bonds (distance) C4'-P energy: -31.167 bonds (distance) P-C4' energy: -36.754 flat angles C4'-P-C4' energy: -38.993 flat angles P-C4'-P energy: -28.920 tors. eta vs tors. theta energy: -58.820 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: 5 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -687.574291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.574291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.697200 (E_RNA) where: Base-Base interactions energy: -490.483 where: short stacking energy: -201.772 Base-Backbone interact. energy: -0.106 local terms energy: -197.108304 where: bonds (distance) C4'-P energy: -35.319 bonds (distance) P-C4' energy: -30.102 flat angles C4'-P-C4' energy: -44.120 flat angles P-C4'-P energy: -24.723 tors. eta vs tors. theta energy: -62.845 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -674.038353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.038353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.264034 (E_RNA) where: Base-Base interactions energy: -477.909 where: short stacking energy: -200.894 Base-Backbone interact. energy: -0.081 local terms energy: -196.274134 where: bonds (distance) C4'-P energy: -35.949 bonds (distance) P-C4' energy: -34.625 flat angles C4'-P-C4' energy: -40.188 flat angles P-C4'-P energy: -24.990 tors. eta vs tors. theta energy: -60.523 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: 5, replica: 9 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -652.523533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.523533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.767554 (E_RNA) where: Base-Base interactions energy: -453.367 where: short stacking energy: -187.718 Base-Backbone interact. energy: -0.128 local terms energy: -199.272851 where: bonds (distance) C4'-P energy: -29.386 bonds (distance) P-C4' energy: -33.995 flat angles C4'-P-C4' energy: -43.102 flat angles P-C4'-P energy: -33.178 tors. eta vs tors. theta energy: -59.612 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: 2 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -638.959158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.959158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.469328 (E_RNA) where: Base-Base interactions energy: -451.155 where: short stacking energy: -185.198 Base-Backbone interact. energy: -0.267 local terms energy: -188.047080 where: bonds (distance) C4'-P energy: -28.519 bonds (distance) P-C4' energy: -33.405 flat angles C4'-P-C4' energy: -37.596 flat angles P-C4'-P energy: -29.564 tors. eta vs tors. theta energy: -58.963 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: 10 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -612.412259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.412259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.940745 (E_RNA) where: Base-Base interactions energy: -425.036 where: short stacking energy: -172.392 Base-Backbone interact. energy: -0.007 local terms energy: -187.897293 where: bonds (distance) C4'-P energy: -33.737 bonds (distance) P-C4' energy: -30.528 flat angles C4'-P-C4' energy: -37.154 flat angles P-C4'-P energy: -29.887 tors. eta vs tors. theta energy: -56.592 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: 8 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -627.516122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.516122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.284419 (E_RNA) where: Base-Base interactions energy: -441.147 where: short stacking energy: -186.213 Base-Backbone interact. energy: -0.012 local terms energy: -187.125005 where: bonds (distance) C4'-P energy: -28.523 bonds (distance) P-C4' energy: -32.798 flat angles C4'-P-C4' energy: -38.715 flat angles P-C4'-P energy: -30.633 tors. eta vs tors. theta energy: -56.456 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: 4 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -550.427903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.427903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.797445 (E_RNA) where: Base-Base interactions energy: -377.614 where: short stacking energy: -146.491 Base-Backbone interact. energy: -0.067 local terms energy: -173.116740 where: bonds (distance) C4'-P energy: -36.166 bonds (distance) P-C4' energy: -22.463 flat angles C4'-P-C4' energy: -36.741 flat angles P-C4'-P energy: -29.788 tors. eta vs tors. theta energy: -47.958 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: 10, replica: 6 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -545.756386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.756386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.149391 (E_RNA) where: Base-Base interactions energy: -383.428 where: short stacking energy: -147.450 Base-Backbone interact. energy: 0.789 local terms energy: -163.510629 where: bonds (distance) C4'-P energy: -34.999 bonds (distance) P-C4' energy: -35.019 flat angles C4'-P-C4' energy: -22.390 flat angles P-C4'-P energy: -26.962 tors. eta vs tors. theta energy: -44.141 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -710.843233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.843233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.181461 (E_RNA) where: Base-Base interactions energy: -505.750 where: short stacking energy: -203.848 Base-Backbone interact. energy: -0.231 local terms energy: -205.200309 where: bonds (distance) C4'-P energy: -33.422 bonds (distance) P-C4' energy: -39.072 flat angles C4'-P-C4' energy: -37.939 flat angles P-C4'-P energy: -30.065 tors. eta vs tors. theta energy: -64.701 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -697.655351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.655351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.716160 (E_RNA) where: Base-Base interactions energy: -485.023 where: short stacking energy: -200.450 Base-Backbone interact. energy: -1.158 local terms energy: -211.535343 where: bonds (distance) C4'-P energy: -36.860 bonds (distance) P-C4' energy: -37.810 flat angles C4'-P-C4' energy: -43.331 flat angles P-C4'-P energy: -28.763 tors. eta vs tors. theta energy: -64.772 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: 3, replica: 1 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -684.632892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.632892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.099766 (E_RNA) where: Base-Base interactions energy: -476.848 where: short stacking energy: -200.822 Base-Backbone interact. energy: -0.057 local terms energy: -208.194397 where: bonds (distance) C4'-P energy: -30.213 bonds (distance) P-C4' energy: -40.766 flat angles C4'-P-C4' energy: -42.078 flat angles P-C4'-P energy: -32.363 tors. eta vs tors. theta energy: -62.774 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: 4, replica: 9 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -671.421074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.421074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.448618 (E_RNA) where: Base-Base interactions energy: -479.777 where: short stacking energy: -200.861 Base-Backbone interact. energy: 0.279 local terms energy: -191.949778 where: bonds (distance) C4'-P energy: -29.658 bonds (distance) P-C4' energy: -30.889 flat angles C4'-P-C4' energy: -41.209 flat angles P-C4'-P energy: -31.067 tors. eta vs tors. theta energy: -59.126 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -659.046994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.046994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.214014 (E_RNA) where: Base-Base interactions energy: -466.875 where: short stacking energy: -193.216 Base-Backbone interact. energy: -0.105 local terms energy: -192.234308 where: bonds (distance) C4'-P energy: -32.221 bonds (distance) P-C4' energy: -35.170 flat angles C4'-P-C4' energy: -34.633 flat angles P-C4'-P energy: -30.741 tors. eta vs tors. theta energy: -59.469 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: 2 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -674.173388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.173388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.549018 (E_RNA) where: Base-Base interactions energy: -478.590 where: short stacking energy: -195.328 Base-Backbone interact. energy: -0.030 local terms energy: -195.928885 where: bonds (distance) C4'-P energy: -34.147 bonds (distance) P-C4' energy: -32.896 flat angles C4'-P-C4' energy: -43.210 flat angles P-C4'-P energy: -26.897 tors. eta vs tors. theta energy: -58.779 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: 10 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -622.318690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.318690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.799885 (E_RNA) where: Base-Base interactions energy: -433.340 where: short stacking energy: -176.729 Base-Backbone interact. energy: -0.249 local terms energy: -189.210898 where: bonds (distance) C4'-P energy: -32.587 bonds (distance) P-C4' energy: -33.976 flat angles C4'-P-C4' energy: -43.837 flat angles P-C4'-P energy: -31.002 tors. eta vs tors. theta energy: -47.809 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: 8 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -642.877031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.877031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.259790 (E_RNA) where: Base-Base interactions energy: -452.540 where: short stacking energy: -191.684 Base-Backbone interact. energy: -0.501 local terms energy: -190.218826 where: bonds (distance) C4'-P energy: -31.549 bonds (distance) P-C4' energy: -27.371 flat angles C4'-P-C4' energy: -36.943 flat angles P-C4'-P energy: -29.236 tors. eta vs tors. theta energy: -65.119 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -587.314089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.314089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.465852 (E_RNA) where: Base-Base interactions energy: -423.835 where: short stacking energy: -162.587 Base-Backbone interact. energy: -0.117 local terms energy: -163.513895 where: bonds (distance) C4'-P energy: -29.544 bonds (distance) P-C4' energy: -33.192 flat angles C4'-P-C4' energy: -32.083 flat angles P-C4'-P energy: -18.276 tors. eta vs tors. theta energy: -50.420 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: 10, replica: 6 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -560.665218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.665218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.893164 (E_RNA) where: Base-Base interactions energy: -410.491 where: short stacking energy: -166.213 Base-Backbone interact. energy: -0.020 local terms energy: -150.381712 where: bonds (distance) C4'-P energy: -28.474 bonds (distance) P-C4' energy: -26.738 flat angles C4'-P-C4' energy: -28.410 flat angles P-C4'-P energy: -18.337 tors. eta vs tors. theta energy: -48.423 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: 1, replica: 5 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -709.143715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.143715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.240186 (E_RNA) where: Base-Base interactions energy: -490.726 where: short stacking energy: -209.876 Base-Backbone interact. energy: -1.680 local terms energy: -216.833868 where: bonds (distance) C4'-P energy: -33.101 bonds (distance) P-C4' energy: -36.160 flat angles C4'-P-C4' energy: -44.735 flat angles P-C4'-P energy: -35.429 tors. eta vs tors. theta energy: -67.409 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: 2, replica: 7 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -688.221245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.221245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.545732 (E_RNA) where: Base-Base interactions energy: -486.186 where: short stacking energy: -201.748 Base-Backbone interact. energy: -0.517 local terms energy: -201.842134 where: bonds (distance) C4'-P energy: -32.685 bonds (distance) P-C4' energy: -34.657 flat angles C4'-P-C4' energy: -44.198 flat angles P-C4'-P energy: -29.668 tors. eta vs tors. theta energy: -60.633 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: 9 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -702.854531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.854531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.205946 (E_RNA) where: Base-Base interactions energy: -483.202 where: short stacking energy: -206.164 Base-Backbone interact. energy: -0.314 local terms energy: -219.690044 where: bonds (distance) C4'-P energy: -37.380 bonds (distance) P-C4' energy: -39.592 flat angles C4'-P-C4' energy: -42.369 flat angles P-C4'-P energy: -33.634 tors. eta vs tors. theta energy: -66.715 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: 1 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -678.309597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.309597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.550665 (E_RNA) where: Base-Base interactions energy: -473.568 where: short stacking energy: -198.350 Base-Backbone interact. energy: -0.017 local terms energy: -204.965101 where: bonds (distance) C4'-P energy: -36.367 bonds (distance) P-C4' energy: -36.390 flat angles C4'-P-C4' energy: -40.878 flat angles P-C4'-P energy: -24.885 tors. eta vs tors. theta energy: -66.445 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: 2 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -665.146334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.146334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.748368 (E_RNA) where: Base-Base interactions energy: -465.169 where: short stacking energy: -195.520 Base-Backbone interact. energy: -0.022 local terms energy: -200.557107 where: bonds (distance) C4'-P energy: -38.428 bonds (distance) P-C4' energy: -26.826 flat angles C4'-P-C4' energy: -41.805 flat angles P-C4'-P energy: -26.420 tors. eta vs tors. theta energy: -67.078 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -651.294919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.294919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.655111 (E_RNA) where: Base-Base interactions energy: -466.118 where: short stacking energy: -211.074 Base-Backbone interact. energy: -0.164 local terms energy: -185.372624 where: bonds (distance) C4'-P energy: -25.501 bonds (distance) P-C4' energy: -29.396 flat angles C4'-P-C4' energy: -37.567 flat angles P-C4'-P energy: -27.697 tors. eta vs tors. theta energy: -65.211 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: 258 Temperature: 1.200000 Total energy: -626.357265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.357265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.214447 (E_RNA) where: Base-Base interactions energy: -441.232 where: short stacking energy: -190.873 Base-Backbone interact. energy: -0.120 local terms energy: -185.862995 where: bonds (distance) C4'-P energy: -34.136 bonds (distance) P-C4' energy: -34.488 flat angles C4'-P-C4' energy: -33.524 flat angles P-C4'-P energy: -24.968 tors. eta vs tors. theta energy: -58.747 Dist. restrs. and SS energy: 0.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -635.603395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.603395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.701401 (E_RNA) where: Base-Base interactions energy: -449.979 where: short stacking energy: -189.073 Base-Backbone interact. energy: -0.733 local terms energy: -185.989694 where: bonds (distance) C4'-P energy: -27.180 bonds (distance) P-C4' energy: -29.712 flat angles C4'-P-C4' energy: -40.487 flat angles P-C4'-P energy: -31.125 tors. eta vs tors. theta energy: -57.486 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: 9, replica: 6 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -560.493848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.493848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.223259 (E_RNA) where: Base-Base interactions energy: -391.773 where: short stacking energy: -158.949 Base-Backbone interact. energy: -0.065 local terms energy: -169.385651 where: bonds (distance) C4'-P energy: -31.828 bonds (distance) P-C4' energy: -33.950 flat angles C4'-P-C4' energy: -32.813 flat angles P-C4'-P energy: -21.485 tors. eta vs tors. theta energy: -49.309 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -559.524015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.524015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.817964 (E_RNA) where: Base-Base interactions energy: -399.526 where: short stacking energy: -157.289 Base-Backbone interact. energy: -0.986 local terms energy: -159.305531 where: bonds (distance) C4'-P energy: -29.341 bonds (distance) P-C4' energy: -32.081 flat angles C4'-P-C4' energy: -32.166 flat angles P-C4'-P energy: -21.726 tors. eta vs tors. theta energy: -43.993 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: 5 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -712.852533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.852533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.923472 (E_RNA) where: Base-Base interactions energy: -498.129 where: short stacking energy: -210.651 Base-Backbone interact. energy: 0.023 local terms energy: -214.818136 where: bonds (distance) C4'-P energy: -37.203 bonds (distance) P-C4' energy: -45.948 flat angles C4'-P-C4' energy: -41.454 flat angles P-C4'-P energy: -24.396 tors. eta vs tors. theta energy: -65.816 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: 2, replica: 9 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -700.872477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.872477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.924308 (E_RNA) where: Base-Base interactions energy: -487.658 where: short stacking energy: -194.301 Base-Backbone interact. energy: -0.018 local terms energy: -213.248592 where: bonds (distance) C4'-P energy: -36.151 bonds (distance) P-C4' energy: -37.054 flat angles C4'-P-C4' energy: -42.263 flat angles P-C4'-P energy: -28.617 tors. eta vs tors. theta energy: -69.163 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: 3, replica: 7 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -699.905410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.905410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.222455 (E_RNA) where: Base-Base interactions energy: -489.003 where: short stacking energy: -209.896 Base-Backbone interact. energy: 0.102 local terms energy: -211.322208 where: bonds (distance) C4'-P energy: -40.040 bonds (distance) P-C4' energy: -35.114 flat angles C4'-P-C4' energy: -44.475 flat angles P-C4'-P energy: -26.353 tors. eta vs tors. theta energy: -65.340 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -674.586655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.586655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.702579 (E_RNA) where: Base-Base interactions energy: -473.858 where: short stacking energy: -203.479 Base-Backbone interact. energy: -0.961 local terms energy: -199.884312 where: bonds (distance) C4'-P energy: -36.598 bonds (distance) P-C4' energy: -35.754 flat angles C4'-P-C4' energy: -37.529 flat angles P-C4'-P energy: -25.086 tors. eta vs tors. theta energy: -64.917 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: 5, replica: 2 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -643.451443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.451443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.600552 (E_RNA) where: Base-Base interactions energy: -452.222 where: short stacking energy: -182.464 Base-Backbone interact. energy: -0.226 local terms energy: -192.152134 where: bonds (distance) C4'-P energy: -27.176 bonds (distance) P-C4' energy: -39.477 flat angles C4'-P-C4' energy: -40.237 flat angles P-C4'-P energy: -27.300 tors. eta vs tors. theta energy: -57.962 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: 6, replica: 3 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -641.425120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.425120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.647906 (E_RNA) where: Base-Base interactions energy: -457.668 where: short stacking energy: -186.282 Base-Backbone interact. energy: -0.034 local terms energy: -183.946488 where: bonds (distance) C4'-P energy: -30.198 bonds (distance) P-C4' energy: -29.252 flat angles C4'-P-C4' energy: -42.965 flat angles P-C4'-P energy: -23.226 tors. eta vs tors. theta energy: -58.306 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: 8 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -620.008843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.008843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.601321 (E_RNA) where: Base-Base interactions energy: -435.847 where: short stacking energy: -171.882 Base-Backbone interact. energy: 1.057 local terms energy: -185.811188 where: bonds (distance) C4'-P energy: -29.267 bonds (distance) P-C4' energy: -34.991 flat angles C4'-P-C4' energy: -37.130 flat angles P-C4'-P energy: -25.131 tors. eta vs tors. theta energy: -59.292 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -626.384153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.384153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.729915 (E_RNA) where: Base-Base interactions energy: -444.592 where: short stacking energy: -171.284 Base-Backbone interact. energy: -0.401 local terms energy: -181.737401 where: bonds (distance) C4'-P energy: -32.814 bonds (distance) P-C4' energy: -31.374 flat angles C4'-P-C4' energy: -33.633 flat angles P-C4'-P energy: -24.837 tors. eta vs tors. theta energy: -59.079 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: 6 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -575.879838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.879838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.412847 (E_RNA) where: Base-Base interactions energy: -408.913 where: short stacking energy: -171.609 Base-Backbone interact. energy: -0.661 local terms energy: -166.838725 where: bonds (distance) C4'-P energy: -29.306 bonds (distance) P-C4' energy: -25.443 flat angles C4'-P-C4' energy: -36.716 flat angles P-C4'-P energy: -23.634 tors. eta vs tors. theta energy: -51.740 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: 10, replica: 4 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -558.319357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.319357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.847024 (E_RNA) where: Base-Base interactions energy: -418.062 where: short stacking energy: -165.911 Base-Backbone interact. energy: 2.875 local terms energy: -143.659681 where: bonds (distance) C4'-P energy: -22.350 bonds (distance) P-C4' energy: -17.541 flat angles C4'-P-C4' energy: -37.967 flat angles P-C4'-P energy: -22.030 tors. eta vs tors. theta energy: -43.772 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: 1, replica: 9 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -715.339626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.339626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.777568 (E_RNA) where: Base-Base interactions energy: -499.108 where: short stacking energy: -212.921 Base-Backbone interact. energy: -0.647 local terms energy: -216.022818 where: bonds (distance) C4'-P energy: -33.233 bonds (distance) P-C4' energy: -38.914 flat angles C4'-P-C4' energy: -45.417 flat angles P-C4'-P energy: -31.848 tors. eta vs tors. theta energy: -66.610 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -697.818596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.818596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.500667 (E_RNA) where: Base-Base interactions energy: -486.668 where: short stacking energy: -204.330 Base-Backbone interact. energy: -2.832 local terms energy: -208.999960 where: bonds (distance) C4'-P energy: -37.687 bonds (distance) P-C4' energy: -38.458 flat angles C4'-P-C4' energy: -40.414 flat angles P-C4'-P energy: -23.406 tors. eta vs tors. theta energy: -69.035 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -683.904552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.904552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.048875 (E_RNA) where: Base-Base interactions energy: -468.040 where: short stacking energy: -198.686 Base-Backbone interact. energy: -0.379 local terms energy: -215.630168 where: bonds (distance) C4'-P energy: -35.916 bonds (distance) P-C4' energy: -38.842 flat angles C4'-P-C4' energy: -45.125 flat angles P-C4'-P energy: -33.245 tors. eta vs tors. theta energy: -62.502 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -687.632604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.632604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.979391 (E_RNA) where: Base-Base interactions energy: -485.852 where: short stacking energy: -190.723 Base-Backbone interact. energy: -0.167 local terms energy: -201.960722 where: bonds (distance) C4'-P energy: -38.578 bonds (distance) P-C4' energy: -35.650 flat angles C4'-P-C4' energy: -43.514 flat angles P-C4'-P energy: -26.893 tors. eta vs tors. theta energy: -57.326 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: 3 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -648.217269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.217269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.775511 (E_RNA) where: Base-Base interactions energy: -463.943 where: short stacking energy: -196.121 Base-Backbone interact. energy: -0.170 local terms energy: -184.663354 where: bonds (distance) C4'-P energy: -30.442 bonds (distance) P-C4' energy: -30.682 flat angles C4'-P-C4' energy: -34.981 flat angles P-C4'-P energy: -26.551 tors. eta vs tors. theta energy: -62.007 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: 2 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -631.504733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.504733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.646602 (E_RNA) where: Base-Base interactions energy: -455.876 where: short stacking energy: -187.082 Base-Backbone interact. energy: 1.891 local terms energy: -177.661151 where: bonds (distance) C4'-P energy: -25.878 bonds (distance) P-C4' energy: -30.409 flat angles C4'-P-C4' energy: -34.991 flat angles P-C4'-P energy: -27.892 tors. eta vs tors. theta energy: -58.491 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: 7, replica: 10 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -647.005274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.005274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.554736 (E_RNA) where: Base-Base interactions energy: -463.900 where: short stacking energy: -189.525 Base-Backbone interact. energy: -0.212 local terms energy: -183.442391 where: bonds (distance) C4'-P energy: -28.398 bonds (distance) P-C4' energy: -39.922 flat angles C4'-P-C4' energy: -34.868 flat angles P-C4'-P energy: -21.932 tors. eta vs tors. theta energy: -58.323 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -628.771868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.771868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.918770 (E_RNA) where: Base-Base interactions energy: -446.108 where: short stacking energy: -179.005 Base-Backbone interact. energy: 0.464 local terms energy: -183.274276 where: bonds (distance) C4'-P energy: -35.834 bonds (distance) P-C4' energy: -35.277 flat angles C4'-P-C4' energy: -32.717 flat angles P-C4'-P energy: -25.550 tors. eta vs tors. theta energy: -53.896 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: 4 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -561.461790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.461790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.121227 (E_RNA) where: Base-Base interactions energy: -393.102 where: short stacking energy: -164.019 Base-Backbone interact. energy: 0.991 local terms energy: -170.010506 where: bonds (distance) C4'-P energy: -40.121 bonds (distance) P-C4' energy: -28.387 flat angles C4'-P-C4' energy: -32.854 flat angles P-C4'-P energy: -20.079 tors. eta vs tors. theta energy: -48.569 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: 6 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -560.133988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.133988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.306595 (E_RNA) where: Base-Base interactions energy: -400.068 where: short stacking energy: -163.529 Base-Backbone interact. energy: 1.361 local terms energy: -162.599692 where: bonds (distance) C4'-P energy: -33.998 bonds (distance) P-C4' energy: -34.224 flat angles C4'-P-C4' energy: -29.755 flat angles P-C4'-P energy: -14.011 tors. eta vs tors. theta energy: -50.612 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: 1, replica: 9 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -713.609248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.609248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.700561 (E_RNA) where: Base-Base interactions energy: -488.849 where: short stacking energy: -208.768 Base-Backbone interact. energy: 1.029 local terms energy: -225.880517 where: bonds (distance) C4'-P energy: -35.610 bonds (distance) P-C4' energy: -41.713 flat angles C4'-P-C4' energy: -48.141 flat angles P-C4'-P energy: -32.002 tors. eta vs tors. theta energy: -68.414 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: 1 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -704.008224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.008224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.320587 (E_RNA) where: Base-Base interactions energy: -491.725 where: short stacking energy: -206.223 Base-Backbone interact. energy: -1.421 local terms energy: -211.174876 where: bonds (distance) C4'-P energy: -40.086 bonds (distance) P-C4' energy: -31.870 flat angles C4'-P-C4' energy: -40.858 flat angles P-C4'-P energy: -31.097 tors. eta vs tors. theta energy: -67.264 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -684.311043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.311043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.913217 (E_RNA) where: Base-Base interactions energy: -481.696 where: short stacking energy: -197.988 Base-Backbone interact. energy: -1.513 local terms energy: -201.704743 where: bonds (distance) C4'-P energy: -28.797 bonds (distance) P-C4' energy: -33.711 flat angles C4'-P-C4' energy: -37.153 flat angles P-C4'-P energy: -34.458 tors. eta vs tors. theta energy: -67.586 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: 3 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -665.341117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.341117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.740841 (E_RNA) where: Base-Base interactions energy: -469.394 where: short stacking energy: -202.162 Base-Backbone interact. energy: -0.275 local terms energy: -196.071569 where: bonds (distance) C4'-P energy: -36.079 bonds (distance) P-C4' energy: -30.010 flat angles C4'-P-C4' energy: -41.416 flat angles P-C4'-P energy: -23.301 tors. eta vs tors. theta energy: -65.266 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: 7 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -657.109773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.109773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.555171 (E_RNA) where: Base-Base interactions energy: -482.076 where: short stacking energy: -194.702 Base-Backbone interact. energy: -0.126 local terms energy: -175.352328 where: bonds (distance) C4'-P energy: -24.451 bonds (distance) P-C4' energy: -42.247 flat angles C4'-P-C4' energy: -35.496 flat angles P-C4'-P energy: -19.406 tors. eta vs tors. theta energy: -53.752 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: 6, replica: 10 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -628.833896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.833896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.535726 (E_RNA) where: Base-Base interactions energy: -447.620 where: short stacking energy: -177.047 Base-Backbone interact. energy: -0.122 local terms energy: -181.793097 where: bonds (distance) C4'-P energy: -30.817 bonds (distance) P-C4' energy: -31.432 flat angles C4'-P-C4' energy: -34.190 flat angles P-C4'-P energy: -31.112 tors. eta vs tors. theta energy: -54.243 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: 2 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -609.865692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.865692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.364051 (E_RNA) where: Base-Base interactions energy: -435.887 where: short stacking energy: -168.788 Base-Backbone interact. energy: 2.592 local terms energy: -177.068937 where: bonds (distance) C4'-P energy: -32.138 bonds (distance) P-C4' energy: -34.716 flat angles C4'-P-C4' energy: -32.696 flat angles P-C4'-P energy: -28.498 tors. eta vs tors. theta energy: -49.021 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: 8, replica: 8 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -614.163566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.163566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.352810 (E_RNA) where: Base-Base interactions energy: -438.052 where: short stacking energy: -176.754 Base-Backbone interact. energy: -0.267 local terms energy: -177.033309 where: bonds (distance) C4'-P energy: -22.874 bonds (distance) P-C4' energy: -35.557 flat angles C4'-P-C4' energy: -39.359 flat angles P-C4'-P energy: -23.724 tors. eta vs tors. theta energy: -55.519 Dist. restrs. and SS energy: 1.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -557.134123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.134123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.526610 (E_RNA) where: Base-Base interactions energy: -386.031 where: short stacking energy: -160.037 Base-Backbone interact. energy: -0.226 local terms energy: -171.270181 where: bonds (distance) C4'-P energy: -27.627 bonds (distance) P-C4' energy: -34.556 flat angles C4'-P-C4' energy: -28.223 flat angles P-C4'-P energy: -29.813 tors. eta vs tors. theta energy: -51.051 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: 6 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -577.275585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.275585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.498980 (E_RNA) where: Base-Base interactions energy: -429.167 where: short stacking energy: -170.012 Base-Backbone interact. energy: -0.922 local terms energy: -147.409943 where: bonds (distance) C4'-P energy: -20.267 bonds (distance) P-C4' energy: -25.571 flat angles C4'-P-C4' energy: -31.470 flat angles P-C4'-P energy: -21.649 tors. eta vs tors. theta energy: -48.454 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: 1, replica: 1 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -694.153778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.153778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.645708 (E_RNA) where: Base-Base interactions energy: -479.409 where: short stacking energy: -198.435 Base-Backbone interact. energy: -1.242 local terms energy: -213.994272 where: bonds (distance) C4'-P energy: -39.533 bonds (distance) P-C4' energy: -40.805 flat angles C4'-P-C4' energy: -41.817 flat angles P-C4'-P energy: -29.884 tors. eta vs tors. theta energy: -61.955 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -694.625110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.625110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.900623 (E_RNA) where: Base-Base interactions energy: -482.276 where: short stacking energy: -207.628 Base-Backbone interact. energy: -0.028 local terms energy: -212.596896 where: bonds (distance) C4'-P energy: -44.841 bonds (distance) P-C4' energy: -29.952 flat angles C4'-P-C4' energy: -43.746 flat angles P-C4'-P energy: -29.442 tors. eta vs tors. theta energy: -64.616 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: 5 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -673.514378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.514378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.577565 (E_RNA) where: Base-Base interactions energy: -470.269 where: short stacking energy: -193.230 Base-Backbone interact. energy: -0.007 local terms energy: -203.301313 where: bonds (distance) C4'-P energy: -31.890 bonds (distance) P-C4' energy: -37.198 flat angles C4'-P-C4' energy: -44.885 flat angles P-C4'-P energy: -25.829 tors. eta vs tors. theta energy: -63.499 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -678.452064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.452064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.606499 (E_RNA) where: Base-Base interactions energy: -473.913 where: short stacking energy: -205.782 Base-Backbone interact. energy: -0.315 local terms energy: -204.379164 where: bonds (distance) C4'-P energy: -36.914 bonds (distance) P-C4' energy: -30.245 flat angles C4'-P-C4' energy: -41.894 flat angles P-C4'-P energy: -28.548 tors. eta vs tors. theta energy: -66.778 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -658.972413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.972413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.651814 (E_RNA) where: Base-Base interactions energy: -448.760 where: short stacking energy: -195.610 Base-Backbone interact. energy: -0.012 local terms energy: -210.880223 where: bonds (distance) C4'-P energy: -33.993 bonds (distance) P-C4' energy: -36.786 flat angles C4'-P-C4' energy: -43.063 flat angles P-C4'-P energy: -30.784 tors. eta vs tors. theta energy: -66.254 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: 10 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -660.075156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.075156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.709008 (E_RNA) where: Base-Base interactions energy: -467.103 where: short stacking energy: -192.711 Base-Backbone interact. energy: 0.136 local terms energy: -193.741363 where: bonds (distance) C4'-P energy: -33.683 bonds (distance) P-C4' energy: -33.131 flat angles C4'-P-C4' energy: -40.091 flat angles P-C4'-P energy: -27.590 tors. eta vs tors. theta energy: -59.247 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -634.873178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.873178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.257873 (E_RNA) where: Base-Base interactions energy: -445.867 where: short stacking energy: -183.608 Base-Backbone interact. energy: -0.124 local terms energy: -189.266338 where: bonds (distance) C4'-P energy: -33.480 bonds (distance) P-C4' energy: -32.513 flat angles C4'-P-C4' energy: -39.412 flat angles P-C4'-P energy: -18.670 tors. eta vs tors. theta energy: -65.191 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: 8 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -597.057461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.057461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.934833 (E_RNA) where: Base-Base interactions energy: -435.065 where: short stacking energy: -173.235 Base-Backbone interact. energy: 0.664 local terms energy: -163.533560 where: bonds (distance) C4'-P energy: -23.686 bonds (distance) P-C4' energy: -30.131 flat angles C4'-P-C4' energy: -35.621 flat angles P-C4'-P energy: -22.907 tors. eta vs tors. theta energy: -51.189 Dist. restrs. and SS energy: 0.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -595.450420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.450420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.409665 (E_RNA) where: Base-Base interactions energy: -422.580 where: short stacking energy: -169.992 Base-Backbone interact. energy: 0.271 local terms energy: -174.100057 where: bonds (distance) C4'-P energy: -29.836 bonds (distance) P-C4' energy: -32.886 flat angles C4'-P-C4' energy: -34.892 flat angles P-C4'-P energy: -22.333 tors. eta vs tors. theta energy: -54.153 Dist. restrs. and SS energy: 0.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -561.850628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.850628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.442697 (E_RNA) where: Base-Base interactions energy: -402.262 where: short stacking energy: -160.208 Base-Backbone interact. energy: -0.164 local terms energy: -160.016548 where: bonds (distance) C4'-P energy: -34.626 bonds (distance) P-C4' energy: -29.206 flat angles C4'-P-C4' energy: -28.871 flat angles P-C4'-P energy: -25.821 tors. eta vs tors. theta energy: -41.493 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: 1 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -703.785163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.785163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.170691 (E_RNA) where: Base-Base interactions energy: -498.007 where: short stacking energy: -206.252 Base-Backbone interact. energy: -0.171 local terms energy: -205.993039 where: bonds (distance) C4'-P energy: -36.774 bonds (distance) P-C4' energy: -38.803 flat angles C4'-P-C4' energy: -38.313 flat angles P-C4'-P energy: -31.393 tors. eta vs tors. theta energy: -60.710 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: 9 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -707.259139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.259139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.555354 (E_RNA) where: Base-Base interactions energy: -487.779 where: short stacking energy: -216.581 Base-Backbone interact. energy: -0.224 local terms energy: -219.552307 where: bonds (distance) C4'-P energy: -43.409 bonds (distance) P-C4' energy: -36.328 flat angles C4'-P-C4' energy: -42.152 flat angles P-C4'-P energy: -29.841 tors. eta vs tors. theta energy: -67.823 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: 3, replica: 5 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -683.184105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.184105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.484722 (E_RNA) where: Base-Base interactions energy: -484.461 where: short stacking energy: -199.542 Base-Backbone interact. energy: -0.240 local terms energy: -198.783521 where: bonds (distance) C4'-P energy: -34.536 bonds (distance) P-C4' energy: -37.299 flat angles C4'-P-C4' energy: -42.332 flat angles P-C4'-P energy: -23.195 tors. eta vs tors. theta energy: -61.421 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: 263 Temperature: 1.050000 Total energy: -665.073945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.073945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.518297 (E_RNA) where: Base-Base interactions energy: -467.324 where: short stacking energy: -205.272 Base-Backbone interact. energy: -0.315 local terms energy: -197.879402 where: bonds (distance) C4'-P energy: -28.993 bonds (distance) P-C4' energy: -31.664 flat angles C4'-P-C4' energy: -41.336 flat angles P-C4'-P energy: -32.468 tors. eta vs tors. theta energy: -63.419 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: 3 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -674.049118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.049118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.571371 (E_RNA) where: Base-Base interactions energy: -479.275 where: short stacking energy: -193.074 Base-Backbone interact. energy: 0.171 local terms energy: -195.467129 where: bonds (distance) C4'-P energy: -35.924 bonds (distance) P-C4' energy: -31.228 flat angles C4'-P-C4' energy: -44.295 flat angles P-C4'-P energy: -25.119 tors. eta vs tors. theta energy: -58.902 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -642.325977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.325977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.584998 (E_RNA) where: Base-Base interactions energy: -457.116 where: short stacking energy: -191.221 Base-Backbone interact. energy: -0.141 local terms energy: -185.328778 where: bonds (distance) C4'-P energy: -22.922 bonds (distance) P-C4' energy: -34.419 flat angles C4'-P-C4' energy: -37.792 flat angles P-C4'-P energy: -29.961 tors. eta vs tors. theta energy: -60.235 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -618.070880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.070880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.785542 (E_RNA) where: Base-Base interactions energy: -430.782 where: short stacking energy: -174.840 Base-Backbone interact. energy: 0.561 local terms energy: -188.564806 where: bonds (distance) C4'-P energy: -24.377 bonds (distance) P-C4' energy: -38.074 flat angles C4'-P-C4' energy: -39.539 flat angles P-C4'-P energy: -28.909 tors. eta vs tors. theta energy: -57.666 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -581.737090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.737090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.113046 (E_RNA) where: Base-Base interactions energy: -421.607 where: short stacking energy: -174.435 Base-Backbone interact. energy: 1.376 local terms energy: -161.881824 where: bonds (distance) C4'-P energy: -30.829 bonds (distance) P-C4' energy: -26.357 flat angles C4'-P-C4' energy: -32.417 flat angles P-C4'-P energy: -20.169 tors. eta vs tors. theta energy: -52.110 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: 6 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -606.426702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.426702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.873659 (E_RNA) where: Base-Base interactions energy: -430.613 where: short stacking energy: -157.515 Base-Backbone interact. energy: -0.306 local terms energy: -175.954339 where: bonds (distance) C4'-P energy: -30.662 bonds (distance) P-C4' energy: -39.635 flat angles C4'-P-C4' energy: -27.973 flat angles P-C4'-P energy: -23.252 tors. eta vs tors. theta energy: -54.431 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: 10, replica: 4 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -578.377761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.377761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.591037 (E_RNA) where: Base-Base interactions energy: -402.835 where: short stacking energy: -164.813 Base-Backbone interact. energy: 0.241 local terms energy: -175.996532 where: bonds (distance) C4'-P energy: -24.616 bonds (distance) P-C4' energy: -39.811 flat angles C4'-P-C4' energy: -30.769 flat angles P-C4'-P energy: -29.307 tors. eta vs tors. theta energy: -51.493 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: 1 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -707.627958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.627958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.133797 (E_RNA) where: Base-Base interactions energy: -499.172 where: short stacking energy: -207.988 Base-Backbone interact. energy: -0.005 local terms energy: -208.956405 where: bonds (distance) C4'-P energy: -35.476 bonds (distance) P-C4' energy: -36.879 flat angles C4'-P-C4' energy: -42.116 flat angles P-C4'-P energy: -31.192 tors. eta vs tors. theta energy: -63.294 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -699.162757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.162757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.480610 (E_RNA) where: Base-Base interactions energy: -491.505 where: short stacking energy: -211.994 Base-Backbone interact. energy: -0.007 local terms energy: -207.967783 where: bonds (distance) C4'-P energy: -41.658 bonds (distance) P-C4' energy: -30.677 flat angles C4'-P-C4' energy: -40.600 flat angles P-C4'-P energy: -30.007 tors. eta vs tors. theta energy: -65.026 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: 5 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -685.432120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.432120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.780195 (E_RNA) where: Base-Base interactions energy: -472.194 where: short stacking energy: -206.548 Base-Backbone interact. energy: -0.004 local terms energy: -213.581483 where: bonds (distance) C4'-P energy: -35.721 bonds (distance) P-C4' energy: -39.116 flat angles C4'-P-C4' energy: -46.824 flat angles P-C4'-P energy: -27.522 tors. eta vs tors. theta energy: -64.399 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: 264 Temperature: 1.050000 Total energy: -662.599038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.599038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.146417 (E_RNA) where: Base-Base interactions energy: -465.390 where: short stacking energy: -191.898 Base-Backbone interact. energy: -1.220 local terms energy: -196.537074 where: bonds (distance) C4'-P energy: -32.004 bonds (distance) P-C4' energy: -34.502 flat angles C4'-P-C4' energy: -42.831 flat angles P-C4'-P energy: -25.465 tors. eta vs tors. theta energy: -61.735 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -665.090639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.090639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.513817 (E_RNA) where: Base-Base interactions energy: -469.067 where: short stacking energy: -187.795 Base-Backbone interact. energy: -0.298 local terms energy: -196.148478 where: bonds (distance) C4'-P energy: -38.122 bonds (distance) P-C4' energy: -37.559 flat angles C4'-P-C4' energy: -37.992 flat angles P-C4'-P energy: -29.765 tors. eta vs tors. theta energy: -52.710 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -635.195281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.195281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.441409 (E_RNA) where: Base-Base interactions energy: -448.114 where: short stacking energy: -195.147 Base-Backbone interact. energy: -0.126 local terms energy: -187.201219 where: bonds (distance) C4'-P energy: -26.721 bonds (distance) P-C4' energy: -30.973 flat angles C4'-P-C4' energy: -43.223 flat angles P-C4'-P energy: -27.964 tors. eta vs tors. theta energy: -58.321 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: 10 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -635.087830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.087830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.691204 (E_RNA) where: Base-Base interactions energy: -449.159 where: short stacking energy: -189.512 Base-Backbone interact. energy: -0.054 local terms energy: -187.478146 where: bonds (distance) C4'-P energy: -25.751 bonds (distance) P-C4' energy: -33.122 flat angles C4'-P-C4' energy: -43.140 flat angles P-C4'-P energy: -24.549 tors. eta vs tors. theta energy: -60.915 Dist. restrs. and SS energy: 1.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -615.187671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.187671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.248351 (E_RNA) where: Base-Base interactions energy: -438.045 where: short stacking energy: -168.512 Base-Backbone interact. energy: 1.610 local terms energy: -179.813968 where: bonds (distance) C4'-P energy: -31.988 bonds (distance) P-C4' energy: -36.496 flat angles C4'-P-C4' energy: -33.543 flat angles P-C4'-P energy: -24.927 tors. eta vs tors. theta energy: -52.859 Dist. restrs. and SS energy: 1.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -569.731135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.731135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.041784 (E_RNA) where: Base-Base interactions energy: -413.847 where: short stacking energy: -162.604 Base-Backbone interact. energy: -0.142 local terms energy: -156.052566 where: bonds (distance) C4'-P energy: -23.852 bonds (distance) P-C4' energy: -21.038 flat angles C4'-P-C4' energy: -37.202 flat angles P-C4'-P energy: -26.234 tors. eta vs tors. theta energy: -47.727 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -551.367303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.367303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.878967 (E_RNA) where: Base-Base interactions energy: -396.262 where: short stacking energy: -156.245 Base-Backbone interact. energy: -0.043 local terms energy: -155.573915 where: bonds (distance) C4'-P energy: -24.235 bonds (distance) P-C4' energy: -27.875 flat angles C4'-P-C4' energy: -36.860 flat angles P-C4'-P energy: -22.299 tors. eta vs tors. theta energy: -44.304 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: 265 Temperature: 0.900000 Total energy: -706.623327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.623327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.756072 (E_RNA) where: Base-Base interactions energy: -485.238 where: short stacking energy: -202.020 Base-Backbone interact. energy: -0.803 local terms energy: -220.715526 where: bonds (distance) C4'-P energy: -41.233 bonds (distance) P-C4' energy: -41.542 flat angles C4'-P-C4' energy: -45.522 flat angles P-C4'-P energy: -30.504 tors. eta vs tors. theta energy: -61.914 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: 9 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -698.967297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.967297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.062650 (E_RNA) where: Base-Base interactions energy: -502.056 where: short stacking energy: -208.913 Base-Backbone interact. energy: -0.281 local terms energy: -196.725420 where: bonds (distance) C4'-P energy: -43.277 bonds (distance) P-C4' energy: -27.418 flat angles C4'-P-C4' energy: -39.963 flat angles P-C4'-P energy: -22.484 tors. eta vs tors. theta energy: -63.584 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: 3, replica: 5 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -687.659375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.659375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.982108 (E_RNA) where: Base-Base interactions energy: -483.563 where: short stacking energy: -206.004 Base-Backbone interact. energy: -0.028 local terms energy: -204.391324 where: bonds (distance) C4'-P energy: -38.880 bonds (distance) P-C4' energy: -28.830 flat angles C4'-P-C4' energy: -42.371 flat angles P-C4'-P energy: -25.400 tors. eta vs tors. theta energy: -68.909 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -673.689256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.689256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.910120 (E_RNA) where: Base-Base interactions energy: -461.120 where: short stacking energy: -200.457 Base-Backbone interact. energy: -0.067 local terms energy: -212.723175 where: bonds (distance) C4'-P energy: -35.512 bonds (distance) P-C4' energy: -41.337 flat angles C4'-P-C4' energy: -41.158 flat angles P-C4'-P energy: -30.505 tors. eta vs tors. theta energy: -64.212 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -663.534031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.534031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.830179 (E_RNA) where: Base-Base interactions energy: -480.574 where: short stacking energy: -195.079 Base-Backbone interact. energy: -0.044 local terms energy: -183.212157 where: bonds (distance) C4'-P energy: -23.027 bonds (distance) P-C4' energy: -36.676 flat angles C4'-P-C4' energy: -36.420 flat angles P-C4'-P energy: -28.187 tors. eta vs tors. theta energy: -58.902 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: 10 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -640.853172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.853172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.075839 (E_RNA) where: Base-Base interactions energy: -441.609 where: short stacking energy: -176.525 Base-Backbone interact. energy: -0.131 local terms energy: -199.336486 where: bonds (distance) C4'-P energy: -33.697 bonds (distance) P-C4' energy: -38.871 flat angles C4'-P-C4' energy: -36.927 flat angles P-C4'-P energy: -28.138 tors. eta vs tors. theta energy: -61.703 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: 2 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -639.296506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.296506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.923006 (E_RNA) where: Base-Base interactions energy: -452.386 where: short stacking energy: -184.905 Base-Backbone interact. energy: -0.302 local terms energy: -187.235221 where: bonds (distance) C4'-P energy: -31.125 bonds (distance) P-C4' energy: -32.365 flat angles C4'-P-C4' energy: -39.064 flat angles P-C4'-P energy: -32.260 tors. eta vs tors. theta energy: -52.421 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -631.656841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.656841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.089912 (E_RNA) where: Base-Base interactions energy: -446.389 where: short stacking energy: -186.129 Base-Backbone interact. energy: -0.007 local terms energy: -185.693920 where: bonds (distance) C4'-P energy: -25.029 bonds (distance) P-C4' energy: -40.756 flat angles C4'-P-C4' energy: -32.771 flat angles P-C4'-P energy: -29.169 tors. eta vs tors. theta energy: -57.968 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -585.317903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.317903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.485422 (E_RNA) where: Base-Base interactions energy: -435.118 where: short stacking energy: -167.161 Base-Backbone interact. energy: -0.111 local terms energy: -151.256516 where: bonds (distance) C4'-P energy: -26.138 bonds (distance) P-C4' energy: -27.091 flat angles C4'-P-C4' energy: -21.325 flat angles P-C4'-P energy: -24.705 tors. eta vs tors. theta energy: -51.997 Dist. restrs. and SS energy: 1.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -550.622602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.622602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.984141 (E_RNA) where: Base-Base interactions energy: -401.688 where: short stacking energy: -163.321 Base-Backbone interact. energy: -0.293 local terms energy: -149.002250 where: bonds (distance) C4'-P energy: -22.747 bonds (distance) P-C4' energy: -23.858 flat angles C4'-P-C4' energy: -34.466 flat angles P-C4'-P energy: -24.482 tors. eta vs tors. theta energy: -43.449 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: 1, replica: 1 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -719.748862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.748862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.941600 (E_RNA) where: Base-Base interactions energy: -505.317 where: short stacking energy: -214.999 Base-Backbone interact. energy: -0.002 local terms energy: -214.622703 where: bonds (distance) C4'-P energy: -37.667 bonds (distance) P-C4' energy: -39.139 flat angles C4'-P-C4' energy: -42.997 flat angles P-C4'-P energy: -28.233 tors. eta vs tors. theta energy: -66.588 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: 9 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -700.387256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.387256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.603561 (E_RNA) where: Base-Base interactions energy: -494.923 where: short stacking energy: -209.876 Base-Backbone interact. energy: -0.023 local terms energy: -205.657719 where: bonds (distance) C4'-P energy: -31.176 bonds (distance) P-C4' energy: -38.980 flat angles C4'-P-C4' energy: -44.794 flat angles P-C4'-P energy: -28.726 tors. eta vs tors. theta energy: -61.982 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: 7 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -669.564865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.564865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.362091 (E_RNA) where: Base-Base interactions energy: -476.604 where: short stacking energy: -197.554 Base-Backbone interact. energy: -0.105 local terms energy: -193.653468 where: bonds (distance) C4'-P energy: -25.493 bonds (distance) P-C4' energy: -33.842 flat angles C4'-P-C4' energy: -37.476 flat angles P-C4'-P energy: -32.207 tors. eta vs tors. theta energy: -64.635 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: 4, replica: 5 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -679.846930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.846930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.993964 (E_RNA) where: Base-Base interactions energy: -479.964 where: short stacking energy: -201.024 Base-Backbone interact. energy: -0.044 local terms energy: -199.986032 where: bonds (distance) C4'-P energy: -33.859 bonds (distance) P-C4' energy: -35.764 flat angles C4'-P-C4' energy: -38.835 flat angles P-C4'-P energy: -26.928 tors. eta vs tors. theta energy: -64.599 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: 266 Temperature: 1.100000 Total energy: -650.198594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.198594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.122842 (E_RNA) where: Base-Base interactions energy: -462.876 where: short stacking energy: -186.723 Base-Backbone interact. energy: 0.147 local terms energy: -188.393806 where: bonds (distance) C4'-P energy: -33.903 bonds (distance) P-C4' energy: -32.407 flat angles C4'-P-C4' energy: -38.628 flat angles P-C4'-P energy: -23.123 tors. eta vs tors. theta energy: -60.332 Dist. restrs. and SS energy: 0.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -640.631571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.631571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.844673 (E_RNA) where: Base-Base interactions energy: -451.187 where: short stacking energy: -174.954 Base-Backbone interact. energy: -0.422 local terms energy: -189.236169 where: bonds (distance) C4'-P energy: -33.103 bonds (distance) P-C4' energy: -34.442 flat angles C4'-P-C4' energy: -36.784 flat angles P-C4'-P energy: -30.470 tors. eta vs tors. theta energy: -54.437 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: 2 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -616.216928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.216928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.495600 (E_RNA) where: Base-Base interactions energy: -437.416 where: short stacking energy: -174.845 Base-Backbone interact. energy: -0.683 local terms energy: -178.396874 where: bonds (distance) C4'-P energy: -37.232 bonds (distance) P-C4' energy: -27.275 flat angles C4'-P-C4' energy: -36.746 flat angles P-C4'-P energy: -24.930 tors. eta vs tors. theta energy: -52.214 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -625.996492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.996492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.480789 (E_RNA) where: Base-Base interactions energy: -440.084 where: short stacking energy: -182.774 Base-Backbone interact. energy: -0.236 local terms energy: -186.161388 where: bonds (distance) C4'-P energy: -30.716 bonds (distance) P-C4' energy: -32.345 flat angles C4'-P-C4' energy: -36.395 flat angles P-C4'-P energy: -29.040 tors. eta vs tors. theta energy: -57.666 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: 6 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -586.981654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.981654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.514993 (E_RNA) where: Base-Base interactions energy: -424.808 where: short stacking energy: -170.998 Base-Backbone interact. energy: -0.034 local terms energy: -162.672514 where: bonds (distance) C4'-P energy: -16.718 bonds (distance) P-C4' energy: -28.117 flat angles C4'-P-C4' energy: -38.900 flat angles P-C4'-P energy: -23.557 tors. eta vs tors. theta energy: -55.380 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: 10, replica: 4 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -538.756798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.756798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.509881 (E_RNA) where: Base-Base interactions energy: -391.441 where: short stacking energy: -144.829 Base-Backbone interact. energy: -0.863 local terms energy: -147.205870 where: bonds (distance) C4'-P energy: -20.637 bonds (distance) P-C4' energy: -32.343 flat angles C4'-P-C4' energy: -40.828 flat angles P-C4'-P energy: -16.997 tors. eta vs tors. theta energy: -36.400 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: 1, replica: 1 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -710.144564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.144564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.660420 (E_RNA) where: Base-Base interactions energy: -494.543 where: short stacking energy: -217.289 Base-Backbone interact. energy: 1.426 local terms energy: -217.543195 where: bonds (distance) C4'-P energy: -41.781 bonds (distance) P-C4' energy: -32.677 flat angles C4'-P-C4' energy: -44.820 flat angles P-C4'-P energy: -29.270 tors. eta vs tors. theta energy: -68.996 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -699.465513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.465513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.382744 (E_RNA) where: Base-Base interactions energy: -485.942 where: short stacking energy: -205.717 Base-Backbone interact. energy: -0.257 local terms energy: -214.182897 where: bonds (distance) C4'-P energy: -40.891 bonds (distance) P-C4' energy: -33.707 flat angles C4'-P-C4' energy: -41.722 flat angles P-C4'-P energy: -31.724 tors. eta vs tors. theta energy: -66.138 Dist. restrs. and SS energy: 0.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -673.029281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.029281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.770762 (E_RNA) where: Base-Base interactions energy: -472.677 where: short stacking energy: -194.276 Base-Backbone interact. energy: -0.167 local terms energy: -201.926386 where: bonds (distance) C4'-P energy: -27.759 bonds (distance) P-C4' energy: -34.236 flat angles C4'-P-C4' energy: -41.535 flat angles P-C4'-P energy: -33.520 tors. eta vs tors. theta energy: -64.876 Dist. restrs. and SS energy: 1.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -671.076442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.076442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.586911 (E_RNA) where: Base-Base interactions energy: -469.676 where: short stacking energy: -190.853 Base-Backbone interact. energy: -0.486 local terms energy: -201.424873 where: bonds (distance) C4'-P energy: -35.837 bonds (distance) P-C4' energy: -33.384 flat angles C4'-P-C4' energy: -44.566 flat angles P-C4'-P energy: -24.253 tors. eta vs tors. theta energy: -63.385 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: 267 Temperature: 1.100000 Total energy: -674.567850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.567850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.099846 (E_RNA) where: Base-Base interactions energy: -465.212 where: short stacking energy: -203.198 Base-Backbone interact. energy: -0.004 local terms energy: -209.883301 where: bonds (distance) C4'-P energy: -41.348 bonds (distance) P-C4' energy: -26.389 flat angles C4'-P-C4' energy: -44.748 flat angles P-C4'-P energy: -32.630 tors. eta vs tors. theta energy: -64.769 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: 267 Temperature: 1.150000 Total energy: -641.404260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.404260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.693168 (E_RNA) where: Base-Base interactions energy: -456.395 where: short stacking energy: -195.348 Base-Backbone interact. energy: 0.392 local terms energy: -185.689983 where: bonds (distance) C4'-P energy: -35.327 bonds (distance) P-C4' energy: -29.470 flat angles C4'-P-C4' energy: -39.570 flat angles P-C4'-P energy: -17.940 tors. eta vs tors. theta energy: -63.383 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: 7, replica: 3 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -626.822936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.822936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.399868 (E_RNA) where: Base-Base interactions energy: -450.878 where: short stacking energy: -184.624 Base-Backbone interact. energy: -0.052 local terms energy: -176.469603 where: bonds (distance) C4'-P energy: -29.975 bonds (distance) P-C4' energy: -25.827 flat angles C4'-P-C4' energy: -30.632 flat angles P-C4'-P energy: -28.807 tors. eta vs tors. theta energy: -61.228 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: 8 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -606.080411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.080411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.958018 (E_RNA) where: Base-Base interactions energy: -437.368 where: short stacking energy: -175.394 Base-Backbone interact. energy: -0.237 local terms energy: -169.353217 where: bonds (distance) C4'-P energy: -29.150 bonds (distance) P-C4' energy: -29.615 flat angles C4'-P-C4' energy: -33.937 flat angles P-C4'-P energy: -18.435 tors. eta vs tors. theta energy: -58.217 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: 6 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -599.571649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.571649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.695072 (E_RNA) where: Base-Base interactions energy: -435.468 where: short stacking energy: -178.043 Base-Backbone interact. energy: -0.457 local terms energy: -163.770137 where: bonds (distance) C4'-P energy: -25.427 bonds (distance) P-C4' energy: -27.793 flat angles C4'-P-C4' energy: -34.185 flat angles P-C4'-P energy: -24.103 tors. eta vs tors. theta energy: -52.262 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: 4 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -520.117617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.117617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.822322 (E_RNA) where: Base-Base interactions energy: -384.140 where: short stacking energy: -141.346 Base-Backbone interact. energy: -0.743 local terms energy: -135.939384 where: bonds (distance) C4'-P energy: -26.912 bonds (distance) P-C4' energy: -18.819 flat angles C4'-P-C4' energy: -32.356 flat angles P-C4'-P energy: -20.157 tors. eta vs tors. theta energy: -37.696 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -711.109233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.109233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.248696 (E_RNA) where: Base-Base interactions energy: -498.397 where: short stacking energy: -213.852 Base-Backbone interact. energy: -0.399 local terms energy: -212.451906 where: bonds (distance) C4'-P energy: -37.196 bonds (distance) P-C4' energy: -38.870 flat angles C4'-P-C4' energy: -39.075 flat angles P-C4'-P energy: -34.602 tors. eta vs tors. theta energy: -62.708 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: 7 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -694.177502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.177502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.530165 (E_RNA) where: Base-Base interactions energy: -484.770 where: short stacking energy: -197.627 Base-Backbone interact. energy: -0.231 local terms energy: -209.529549 where: bonds (distance) C4'-P energy: -35.937 bonds (distance) P-C4' energy: -38.696 flat angles C4'-P-C4' energy: -44.384 flat angles P-C4'-P energy: -31.264 tors. eta vs tors. theta energy: -59.248 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: 10 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -688.812908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.812908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.268333 (E_RNA) where: Base-Base interactions energy: -481.205 where: short stacking energy: -198.027 Base-Backbone interact. energy: -0.008 local terms energy: -209.055258 where: bonds (distance) C4'-P energy: -38.799 bonds (distance) P-C4' energy: -33.860 flat angles C4'-P-C4' energy: -40.985 flat angles P-C4'-P energy: -32.182 tors. eta vs tors. theta energy: -63.230 Dist. restrs. and SS energy: 1.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -676.053025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.053025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.425747 (E_RNA) where: Base-Base interactions energy: -477.659 where: short stacking energy: -188.589 Base-Backbone interact. energy: -0.238 local terms energy: -198.528017 where: bonds (distance) C4'-P energy: -27.288 bonds (distance) P-C4' energy: -40.455 flat angles C4'-P-C4' energy: -42.198 flat angles P-C4'-P energy: -31.193 tors. eta vs tors. theta energy: -57.394 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: 5 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -676.414764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.414764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.685834 (E_RNA) where: Base-Base interactions energy: -469.606 where: short stacking energy: -205.540 Base-Backbone interact. energy: 1.631 local terms energy: -208.710656 where: bonds (distance) C4'-P energy: -37.944 bonds (distance) P-C4' energy: -38.866 flat angles C4'-P-C4' energy: -45.555 flat angles P-C4'-P energy: -28.031 tors. eta vs tors. theta energy: -58.315 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -648.433662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.433662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.340243 (E_RNA) where: Base-Base interactions energy: -456.400 where: short stacking energy: -193.825 Base-Backbone interact. energy: -0.171 local terms energy: -192.769311 where: bonds (distance) C4'-P energy: -29.485 bonds (distance) P-C4' energy: -31.828 flat angles C4'-P-C4' energy: -42.195 flat angles P-C4'-P energy: -28.259 tors. eta vs tors. theta energy: -61.003 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: 7, replica: 3 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -608.478583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.478583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.648009 (E_RNA) where: Base-Base interactions energy: -435.514 where: short stacking energy: -175.361 Base-Backbone interact. energy: -0.976 local terms energy: -172.158181 where: bonds (distance) C4'-P energy: -26.538 bonds (distance) P-C4' energy: -31.236 flat angles C4'-P-C4' energy: -38.915 flat angles P-C4'-P energy: -22.940 tors. eta vs tors. theta energy: -52.529 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -588.134747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.134747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.615902 (E_RNA) where: Base-Base interactions energy: -410.294 where: short stacking energy: -167.269 Base-Backbone interact. energy: -0.024 local terms energy: -178.297750 where: bonds (distance) C4'-P energy: -30.308 bonds (distance) P-C4' energy: -35.920 flat angles C4'-P-C4' energy: -36.835 flat angles P-C4'-P energy: -26.899 tors. eta vs tors. theta energy: -48.335 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -586.573007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.573007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.963935 (E_RNA) where: Base-Base interactions energy: -422.476 where: short stacking energy: -168.114 Base-Backbone interact. energy: -0.574 local terms energy: -163.914892 where: bonds (distance) C4'-P energy: -25.765 bonds (distance) P-C4' energy: -26.051 flat angles C4'-P-C4' energy: -36.262 flat angles P-C4'-P energy: -26.238 tors. eta vs tors. theta energy: -49.598 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: 268 Temperature: 1.350000 Total energy: -560.300855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.300855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.145776 (E_RNA) where: Base-Base interactions energy: -379.045 where: short stacking energy: -147.603 Base-Backbone interact. energy: -0.592 local terms energy: -181.508601 where: bonds (distance) C4'-P energy: -35.055 bonds (distance) P-C4' energy: -37.127 flat angles C4'-P-C4' energy: -38.174 flat angles P-C4'-P energy: -26.024 tors. eta vs tors. theta energy: -45.129 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: 1, replica: 1 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -720.042777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.042777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.368847 (E_RNA) where: Base-Base interactions energy: -503.672 where: short stacking energy: -212.414 Base-Backbone interact. energy: -0.436 local terms energy: -216.260212 where: bonds (distance) C4'-P energy: -37.678 bonds (distance) P-C4' energy: -38.517 flat angles C4'-P-C4' energy: -38.589 flat angles P-C4'-P energy: -31.500 tors. eta vs tors. theta energy: -69.977 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: 7 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -690.248025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.248025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.249020 (E_RNA) where: Base-Base interactions energy: -477.370 where: short stacking energy: -197.356 Base-Backbone interact. energy: -0.115 local terms energy: -213.763922 where: bonds (distance) C4'-P energy: -39.749 bonds (distance) P-C4' energy: -41.229 flat angles C4'-P-C4' energy: -42.233 flat angles P-C4'-P energy: -30.834 tors. eta vs tors. theta energy: -59.720 Dist. restrs. and SS energy: 1.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -680.040958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.040958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.224350 (E_RNA) where: Base-Base interactions energy: -475.003 where: short stacking energy: -191.364 Base-Backbone interact. energy: -0.514 local terms energy: -204.706689 where: bonds (distance) C4'-P energy: -38.283 bonds (distance) P-C4' energy: -32.044 flat angles C4'-P-C4' energy: -43.820 flat angles P-C4'-P energy: -28.191 tors. eta vs tors. theta energy: -62.368 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: 5 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -662.661192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.661192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.918729 (E_RNA) where: Base-Base interactions energy: -468.926 where: short stacking energy: -197.653 Base-Backbone interact. energy: -0.288 local terms energy: -193.704690 where: bonds (distance) C4'-P energy: -34.743 bonds (distance) P-C4' energy: -28.392 flat angles C4'-P-C4' energy: -43.185 flat angles P-C4'-P energy: -27.937 tors. eta vs tors. theta energy: -59.448 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: 9 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -656.637715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.637715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.163766 (E_RNA) where: Base-Base interactions energy: -473.988 where: short stacking energy: -185.773 Base-Backbone interact. energy: 0.775 local terms energy: -183.950436 where: bonds (distance) C4'-P energy: -28.024 bonds (distance) P-C4' energy: -35.800 flat angles C4'-P-C4' energy: -36.660 flat angles P-C4'-P energy: -26.206 tors. eta vs tors. theta energy: -57.260 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -630.105511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.105511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.944775 (E_RNA) where: Base-Base interactions energy: -445.101 where: short stacking energy: -178.581 Base-Backbone interact. energy: -0.064 local terms energy: -186.780194 where: bonds (distance) C4'-P energy: -35.602 bonds (distance) P-C4' energy: -34.592 flat angles C4'-P-C4' energy: -33.512 flat angles P-C4'-P energy: -26.523 tors. eta vs tors. theta energy: -56.551 Dist. restrs. and SS energy: 1.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -637.134119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.134119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.084045 (E_RNA) where: Base-Base interactions energy: -442.068 where: short stacking energy: -186.798 Base-Backbone interact. energy: -0.322 local terms energy: -195.693326 where: bonds (distance) C4'-P energy: -37.633 bonds (distance) P-C4' energy: -35.354 flat angles C4'-P-C4' energy: -38.274 flat angles P-C4'-P energy: -28.393 tors. eta vs tors. theta energy: -56.039 Dist. restrs. and SS energy: 0.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -590.377532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.377532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.828648 (E_RNA) where: Base-Base interactions energy: -426.940 where: short stacking energy: -181.531 Base-Backbone interact. energy: -0.271 local terms energy: -163.617494 where: bonds (distance) C4'-P energy: -26.455 bonds (distance) P-C4' energy: -29.931 flat angles C4'-P-C4' energy: -33.932 flat angles P-C4'-P energy: -19.751 tors. eta vs tors. theta energy: -53.548 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: 8 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -585.054884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.054884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.681981 (E_RNA) where: Base-Base interactions energy: -410.497 where: short stacking energy: -167.368 Base-Backbone interact. energy: -0.304 local terms energy: -174.880201 where: bonds (distance) C4'-P energy: -28.481 bonds (distance) P-C4' energy: -37.689 flat angles C4'-P-C4' energy: -37.595 flat angles P-C4'-P energy: -25.557 tors. eta vs tors. theta energy: -45.559 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: 269 Temperature: 1.350000 Total energy: -542.643617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.643617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.484077 (E_RNA) where: Base-Base interactions energy: -379.845 where: short stacking energy: -144.252 Base-Backbone interact. energy: -0.303 local terms energy: -163.335768 where: bonds (distance) C4'-P energy: -32.359 bonds (distance) P-C4' energy: -30.033 flat angles C4'-P-C4' energy: -31.753 flat angles P-C4'-P energy: -30.428 tors. eta vs tors. theta energy: -38.764 Dist. restrs. and SS energy: 0.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -720.190064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.190064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.889566 (E_RNA) where: Base-Base interactions energy: -506.386 where: short stacking energy: -215.796 Base-Backbone interact. energy: -0.063 local terms energy: -214.440908 where: bonds (distance) C4'-P energy: -38.462 bonds (distance) P-C4' energy: -38.857 flat angles C4'-P-C4' energy: -40.271 flat angles P-C4'-P energy: -30.016 tors. eta vs tors. theta energy: -66.835 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: 2, replica: 7 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -695.326129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.326129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.686064 (E_RNA) where: Base-Base interactions energy: -476.175 where: short stacking energy: -194.535 Base-Backbone interact. energy: -0.112 local terms energy: -219.399395 where: bonds (distance) C4'-P energy: -33.866 bonds (distance) P-C4' energy: -42.058 flat angles C4'-P-C4' energy: -45.916 flat angles P-C4'-P energy: -32.595 tors. eta vs tors. theta energy: -64.965 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -685.861543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.861543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.467936 (E_RNA) where: Base-Base interactions energy: -485.303 where: short stacking energy: -201.150 Base-Backbone interact. energy: -0.170 local terms energy: -200.994528 where: bonds (distance) C4'-P energy: -39.125 bonds (distance) P-C4' energy: -30.845 flat angles C4'-P-C4' energy: -40.004 flat angles P-C4'-P energy: -27.991 tors. eta vs tors. theta energy: -63.029 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: 5 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -667.144211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.144211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.420514 (E_RNA) where: Base-Base interactions energy: -460.419 where: short stacking energy: -193.631 Base-Backbone interact. energy: -0.056 local terms energy: -206.945607 where: bonds (distance) C4'-P energy: -35.364 bonds (distance) P-C4' energy: -40.267 flat angles C4'-P-C4' energy: -43.749 flat angles P-C4'-P energy: -23.956 tors. eta vs tors. theta energy: -63.610 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: 5, replica: 3 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -655.829000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.829000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.127356 (E_RNA) where: Base-Base interactions energy: -463.829 where: short stacking energy: -196.267 Base-Backbone interact. energy: -0.494 local terms energy: -191.804329 where: bonds (distance) C4'-P energy: -36.621 bonds (distance) P-C4' energy: -29.693 flat angles C4'-P-C4' energy: -37.767 flat angles P-C4'-P energy: -28.010 tors. eta vs tors. theta energy: -59.714 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -649.424039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.424039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.704947 (E_RNA) where: Base-Base interactions energy: -459.871 where: short stacking energy: -186.462 Base-Backbone interact. energy: -0.445 local terms energy: -189.389303 where: bonds (distance) C4'-P energy: -25.047 bonds (distance) P-C4' energy: -28.778 flat angles C4'-P-C4' energy: -42.537 flat angles P-C4'-P energy: -27.260 tors. eta vs tors. theta energy: -65.767 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: 6 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -612.093209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.093209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.627729 (E_RNA) where: Base-Base interactions energy: -434.444 where: short stacking energy: -180.037 Base-Backbone interact. energy: -0.103 local terms energy: -178.079950 where: bonds (distance) C4'-P energy: -31.089 bonds (distance) P-C4' energy: -34.332 flat angles C4'-P-C4' energy: -38.209 flat angles P-C4'-P energy: -19.819 tors. eta vs tors. theta energy: -54.631 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: 2 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -640.172588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.172588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.513171 (E_RNA) where: Base-Base interactions energy: -453.541 where: short stacking energy: -192.052 Base-Backbone interact. energy: -0.312 local terms energy: -186.660124 where: bonds (distance) C4'-P energy: -31.301 bonds (distance) P-C4' energy: -31.169 flat angles C4'-P-C4' energy: -33.157 flat angles P-C4'-P energy: -30.822 tors. eta vs tors. theta energy: -60.212 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: 4 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -525.063064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.063064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.875294 (E_RNA) where: Base-Base interactions energy: -372.026 where: short stacking energy: -145.256 Base-Backbone interact. energy: -0.483 local terms energy: -153.366002 where: bonds (distance) C4'-P energy: -30.407 bonds (distance) P-C4' energy: -25.909 flat angles C4'-P-C4' energy: -36.886 flat angles P-C4'-P energy: -21.315 tors. eta vs tors. theta energy: -38.850 Dist. restrs. and SS energy: 0.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -583.100340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.100340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.458469 (E_RNA) where: Base-Base interactions energy: -418.066 where: short stacking energy: -167.113 Base-Backbone interact. energy: -0.305 local terms energy: -165.086975 where: bonds (distance) C4'-P energy: -26.042 bonds (distance) P-C4' energy: -28.629 flat angles C4'-P-C4' energy: -32.912 flat angles P-C4'-P energy: -28.745 tors. eta vs tors. theta energy: -48.759 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: 1, replica: 1 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -709.220313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.220313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.752474 (E_RNA) where: Base-Base interactions energy: -496.979 where: short stacking energy: -216.891 Base-Backbone interact. energy: -0.338 local terms energy: -212.435412 where: bonds (distance) C4'-P energy: -37.379 bonds (distance) P-C4' energy: -36.718 flat angles C4'-P-C4' energy: -40.870 flat angles P-C4'-P energy: -31.492 tors. eta vs tors. theta energy: -65.976 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: 2, replica: 7 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -711.671490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.671490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.356439 (E_RNA) where: Base-Base interactions energy: -498.793 where: short stacking energy: -213.804 Base-Backbone interact. energy: -0.880 local terms energy: -212.683045 where: bonds (distance) C4'-P energy: -35.820 bonds (distance) P-C4' energy: -36.532 flat angles C4'-P-C4' energy: -42.249 flat angles P-C4'-P energy: -33.444 tors. eta vs tors. theta energy: -64.638 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: 10 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -680.435420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.435420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.789998 (E_RNA) where: Base-Base interactions energy: -475.448 where: short stacking energy: -201.081 Base-Backbone interact. energy: -0.205 local terms energy: -205.136454 where: bonds (distance) C4'-P energy: -34.469 bonds (distance) P-C4' energy: -33.795 flat angles C4'-P-C4' energy: -44.004 flat angles P-C4'-P energy: -28.238 tors. eta vs tors. theta energy: -64.630 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -670.501168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.501168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.737614 (E_RNA) where: Base-Base interactions energy: -466.571 where: short stacking energy: -197.383 Base-Backbone interact. energy: 0.158 local terms energy: -204.324326 where: bonds (distance) C4'-P energy: -34.580 bonds (distance) P-C4' energy: -33.973 flat angles C4'-P-C4' energy: -44.293 flat angles P-C4'-P energy: -32.966 tors. eta vs tors. theta energy: -58.511 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -649.246867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.246867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.321663 (E_RNA) where: Base-Base interactions energy: -467.201 where: short stacking energy: -183.976 Base-Backbone interact. energy: -0.993 local terms energy: -181.127305 where: bonds (distance) C4'-P energy: -27.704 bonds (distance) P-C4' energy: -34.401 flat angles C4'-P-C4' energy: -40.588 flat angles P-C4'-P energy: -23.132 tors. eta vs tors. theta energy: -55.303 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: 6, replica: 6 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -644.754132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.754132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.966113 (E_RNA) where: Base-Base interactions energy: -456.415 where: short stacking energy: -180.549 Base-Backbone interact. energy: -0.765 local terms energy: -187.785898 where: bonds (distance) C4'-P energy: -36.523 bonds (distance) P-C4' energy: -30.459 flat angles C4'-P-C4' energy: -40.971 flat angles P-C4'-P energy: -28.520 tors. eta vs tors. theta energy: -51.313 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: 9 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -637.692564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.692564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.061800 (E_RNA) where: Base-Base interactions energy: -447.725 where: short stacking energy: -192.759 Base-Backbone interact. energy: -0.010 local terms energy: -190.327276 where: bonds (distance) C4'-P energy: -31.788 bonds (distance) P-C4' energy: -33.639 flat angles C4'-P-C4' energy: -42.628 flat angles P-C4'-P energy: -25.892 tors. eta vs tors. theta energy: -56.381 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -605.434421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.434421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.045801 (E_RNA) where: Base-Base interactions energy: -432.254 where: short stacking energy: -171.037 Base-Backbone interact. energy: -0.843 local terms energy: -172.949287 where: bonds (distance) C4'-P energy: -29.313 bonds (distance) P-C4' energy: -26.881 flat angles C4'-P-C4' energy: -38.509 flat angles P-C4'-P energy: -24.036 tors. eta vs tors. theta energy: -54.212 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: 4 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -551.395645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.395645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.305758 (E_RNA) where: Base-Base interactions energy: -386.482 where: short stacking energy: -136.061 Base-Backbone interact. energy: -0.938 local terms energy: -164.885375 where: bonds (distance) C4'-P energy: -36.144 bonds (distance) P-C4' energy: -31.573 flat angles C4'-P-C4' energy: -35.664 flat angles P-C4'-P energy: -28.559 tors. eta vs tors. theta energy: -32.945 Dist. restrs. and SS energy: 0.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -557.875155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.875155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.942784 (E_RNA) where: Base-Base interactions energy: -393.842 where: short stacking energy: -167.623 Base-Backbone interact. energy: 0.494 local terms energy: -165.594614 where: bonds (distance) C4'-P energy: -25.117 bonds (distance) P-C4' energy: -35.314 flat angles C4'-P-C4' energy: -30.376 flat angles P-C4'-P energy: -23.171 tors. eta vs tors. theta energy: -51.617 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: 1, replica: 7 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -727.519918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.519918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.859441 (E_RNA) where: Base-Base interactions energy: -504.436 where: short stacking energy: -212.765 Base-Backbone interact. energy: -0.020 local terms energy: -223.403691 where: bonds (distance) C4'-P energy: -37.799 bonds (distance) P-C4' energy: -36.575 flat angles C4'-P-C4' energy: -48.066 flat angles P-C4'-P energy: -31.631 tors. eta vs tors. theta energy: -69.333 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: 1 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -692.789406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.789406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.776003 (E_RNA) where: Base-Base interactions energy: -474.485 where: short stacking energy: -197.280 Base-Backbone interact. energy: -0.004 local terms energy: -219.286590 where: bonds (distance) C4'-P energy: -37.505 bonds (distance) P-C4' energy: -36.186 flat angles C4'-P-C4' energy: -45.836 flat angles P-C4'-P energy: -35.777 tors. eta vs tors. theta energy: -63.981 Dist. restrs. and SS energy: 0.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -681.886426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.886426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.144927 (E_RNA) where: Base-Base interactions energy: -461.733 where: short stacking energy: -189.702 Base-Backbone interact. energy: -0.067 local terms energy: -220.344605 where: bonds (distance) C4'-P energy: -39.353 bonds (distance) P-C4' energy: -42.565 flat angles C4'-P-C4' energy: -44.749 flat angles P-C4'-P energy: -33.463 tors. eta vs tors. theta energy: -60.214 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: 5 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -661.464166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.464166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.877588 (E_RNA) where: Base-Base interactions energy: -478.055 where: short stacking energy: -189.339 Base-Backbone interact. energy: -0.210 local terms energy: -183.611625 where: bonds (distance) C4'-P energy: -31.241 bonds (distance) P-C4' energy: -37.265 flat angles C4'-P-C4' energy: -33.334 flat angles P-C4'-P energy: -27.511 tors. eta vs tors. theta energy: -54.261 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: 6 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -665.743943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.743943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.176854 (E_RNA) where: Base-Base interactions energy: -472.246 where: short stacking energy: -206.529 Base-Backbone interact. energy: -0.128 local terms energy: -193.803491 where: bonds (distance) C4'-P energy: -34.497 bonds (distance) P-C4' energy: -22.985 flat angles C4'-P-C4' energy: -38.514 flat angles P-C4'-P energy: -32.740 tors. eta vs tors. theta energy: -65.068 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: 6, replica: 3 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -631.718445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.718445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.454460 (E_RNA) where: Base-Base interactions energy: -442.625 where: short stacking energy: -180.843 Base-Backbone interact. energy: -0.454 local terms energy: -190.375357 where: bonds (distance) C4'-P energy: -35.546 bonds (distance) P-C4' energy: -28.548 flat angles C4'-P-C4' energy: -44.968 flat angles P-C4'-P energy: -25.134 tors. eta vs tors. theta energy: -56.180 Dist. restrs. and SS energy: 1.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -621.306784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.306784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.557486 (E_RNA) where: Base-Base interactions energy: -440.972 where: short stacking energy: -165.094 Base-Backbone interact. energy: 1.732 local terms energy: -183.317516 where: bonds (distance) C4'-P energy: -39.425 bonds (distance) P-C4' energy: -32.554 flat angles C4'-P-C4' energy: -38.285 flat angles P-C4'-P energy: -26.466 tors. eta vs tors. theta energy: -46.587 Dist. restrs. and SS energy: 1.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -611.817796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.817796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.337540 (E_RNA) where: Base-Base interactions energy: -437.661 where: short stacking energy: -175.182 Base-Backbone interact. energy: -1.497 local terms energy: -173.179910 where: bonds (distance) C4'-P energy: -34.271 bonds (distance) P-C4' energy: -36.980 flat angles C4'-P-C4' energy: -36.920 flat angles P-C4'-P energy: -12.282 tors. eta vs tors. theta energy: -52.727 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -584.169094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.169094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.967327 (E_RNA) where: Base-Base interactions energy: -420.443 where: short stacking energy: -164.568 Base-Backbone interact. energy: -0.232 local terms energy: -165.292417 where: bonds (distance) C4'-P energy: -29.806 bonds (distance) P-C4' energy: -16.268 flat angles C4'-P-C4' energy: -39.975 flat angles P-C4'-P energy: -25.181 tors. eta vs tors. theta energy: -54.062 Dist. restrs. and SS energy: 1.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -586.565521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.565521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.206395 (E_RNA) where: Base-Base interactions energy: -412.585 where: short stacking energy: -161.812 Base-Backbone interact. energy: -0.909 local terms energy: -173.712897 where: bonds (distance) C4'-P energy: -31.756 bonds (distance) P-C4' energy: -39.662 flat angles C4'-P-C4' energy: -30.840 flat angles P-C4'-P energy: -19.366 tors. eta vs tors. theta energy: -52.089 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: 7 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -706.623549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.623549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.415428 (E_RNA) where: Base-Base interactions energy: -490.251 where: short stacking energy: -211.326 Base-Backbone interact. energy: -0.079 local terms energy: -217.085004 where: bonds (distance) C4'-P energy: -34.649 bonds (distance) P-C4' energy: -38.812 flat angles C4'-P-C4' energy: -44.898 flat angles P-C4'-P energy: -34.673 tors. eta vs tors. theta energy: -64.053 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: 1 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -687.030832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.030832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.358727 (E_RNA) where: Base-Base interactions energy: -480.238 where: short stacking energy: -205.822 Base-Backbone interact. energy: -0.045 local terms energy: -207.074829 where: bonds (distance) C4'-P energy: -34.293 bonds (distance) P-C4' energy: -31.583 flat angles C4'-P-C4' energy: -44.590 flat angles P-C4'-P energy: -33.920 tors. eta vs tors. theta energy: -62.689 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: 3, replica: 10 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -676.749803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.749803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.937790 (E_RNA) where: Base-Base interactions energy: -484.451 where: short stacking energy: -194.318 Base-Backbone interact. energy: -0.019 local terms energy: -194.467549 where: bonds (distance) C4'-P energy: -33.852 bonds (distance) P-C4' energy: -37.373 flat angles C4'-P-C4' energy: -35.199 flat angles P-C4'-P energy: -28.809 tors. eta vs tors. theta energy: -59.234 Dist. restrs. and SS energy: 2.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -663.343453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.343453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.629542 (E_RNA) where: Base-Base interactions energy: -469.936 where: short stacking energy: -208.638 Base-Backbone interact. energy: -0.636 local terms energy: -193.057119 where: bonds (distance) C4'-P energy: -30.676 bonds (distance) P-C4' energy: -33.020 flat angles C4'-P-C4' energy: -44.905 flat angles P-C4'-P energy: -23.110 tors. eta vs tors. theta energy: -61.346 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: 6 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -658.190654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.190654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.991347 (E_RNA) where: Base-Base interactions energy: -462.377 where: short stacking energy: -189.953 Base-Backbone interact. energy: -0.062 local terms energy: -196.552600 where: bonds (distance) C4'-P energy: -35.119 bonds (distance) P-C4' energy: -34.109 flat angles C4'-P-C4' energy: -33.139 flat angles P-C4'-P energy: -30.688 tors. eta vs tors. theta energy: -63.498 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -654.829096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.829096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.953460 (E_RNA) where: Base-Base interactions energy: -457.078 where: short stacking energy: -188.112 Base-Backbone interact. energy: -0.283 local terms energy: -197.592199 where: bonds (distance) C4'-P energy: -30.165 bonds (distance) P-C4' energy: -33.312 flat angles C4'-P-C4' energy: -40.576 flat angles P-C4'-P energy: -28.899 tors. eta vs tors. theta energy: -64.640 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: 3 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -621.623819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.623819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.835772 (E_RNA) where: Base-Base interactions energy: -452.097 where: short stacking energy: -180.392 Base-Backbone interact. energy: -0.436 local terms energy: -169.302827 where: bonds (distance) C4'-P energy: -23.007 bonds (distance) P-C4' energy: -29.197 flat angles C4'-P-C4' energy: -37.887 flat angles P-C4'-P energy: -27.982 tors. eta vs tors. theta energy: -51.230 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -609.365966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.365966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.738778 (E_RNA) where: Base-Base interactions energy: -424.507 where: short stacking energy: -173.455 Base-Backbone interact. energy: -0.822 local terms energy: -184.409397 where: bonds (distance) C4'-P energy: -23.991 bonds (distance) P-C4' energy: -34.722 flat angles C4'-P-C4' energy: -44.327 flat angles P-C4'-P energy: -30.528 tors. eta vs tors. theta energy: -50.841 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: 9, replica: 9 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -579.021441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.021441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.235406 (E_RNA) where: Base-Base interactions energy: -404.102 where: short stacking energy: -159.269 Base-Backbone interact. energy: -0.055 local terms energy: -175.077651 where: bonds (distance) C4'-P energy: -20.015 bonds (distance) P-C4' energy: -42.648 flat angles C4'-P-C4' energy: -35.163 flat angles P-C4'-P energy: -29.305 tors. eta vs tors. theta energy: -47.946 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: 10, replica: 4 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -572.313332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.313332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.213271 (E_RNA) where: Base-Base interactions energy: -402.187 where: short stacking energy: -163.319 Base-Backbone interact. energy: -0.069 local terms energy: -170.957912 where: bonds (distance) C4'-P energy: -36.042 bonds (distance) P-C4' energy: -24.463 flat angles C4'-P-C4' energy: -39.341 flat angles P-C4'-P energy: -20.737 tors. eta vs tors. theta energy: -50.374 Dist. restrs. and SS energy: 0.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -702.436157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.436157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.607043 (E_RNA) where: Base-Base interactions energy: -493.071 where: short stacking energy: -200.123 Base-Backbone interact. energy: -0.001 local terms energy: -209.534222 where: bonds (distance) C4'-P energy: -32.078 bonds (distance) P-C4' energy: -37.092 flat angles C4'-P-C4' energy: -43.662 flat angles P-C4'-P energy: -35.624 tors. eta vs tors. theta energy: -61.078 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: 274 Temperature: 0.950000 Total energy: -690.979569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.979569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.431823 (E_RNA) where: Base-Base interactions energy: -487.818 where: short stacking energy: -195.892 Base-Backbone interact. energy: -0.026 local terms energy: -203.587260 where: bonds (distance) C4'-P energy: -38.485 bonds (distance) P-C4' energy: -35.006 flat angles C4'-P-C4' energy: -41.996 flat angles P-C4'-P energy: -25.948 tors. eta vs tors. theta energy: -62.152 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: 5 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -681.816917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.816917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.196820 (E_RNA) where: Base-Base interactions energy: -478.483 where: short stacking energy: -200.276 Base-Backbone interact. energy: 0.469 local terms energy: -204.182082 where: bonds (distance) C4'-P energy: -33.329 bonds (distance) P-C4' energy: -35.817 flat angles C4'-P-C4' energy: -42.145 flat angles P-C4'-P energy: -32.167 tors. eta vs tors. theta energy: -60.724 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -647.758212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.758212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.012040 (E_RNA) where: Base-Base interactions energy: -454.056 where: short stacking energy: -200.346 Base-Backbone interact. energy: -0.141 local terms energy: -193.815260 where: bonds (distance) C4'-P energy: -37.445 bonds (distance) P-C4' energy: -28.712 flat angles C4'-P-C4' energy: -41.448 flat angles P-C4'-P energy: -29.265 tors. eta vs tors. theta energy: -56.945 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -655.095903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.095903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.745597 (E_RNA) where: Base-Base interactions energy: -467.884 where: short stacking energy: -198.807 Base-Backbone interact. energy: 1.878 local terms energy: -189.739740 where: bonds (distance) C4'-P energy: -24.645 bonds (distance) P-C4' energy: -33.511 flat angles C4'-P-C4' energy: -41.951 flat angles P-C4'-P energy: -28.361 tors. eta vs tors. theta energy: -61.271 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: 6 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -653.366088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.366088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.839639 (E_RNA) where: Base-Base interactions energy: -462.802 where: short stacking energy: -190.277 Base-Backbone interact. energy: 0.584 local terms energy: -191.622015 where: bonds (distance) C4'-P energy: -37.582 bonds (distance) P-C4' energy: -26.649 flat angles C4'-P-C4' energy: -37.559 flat angles P-C4'-P energy: -26.179 tors. eta vs tors. theta energy: -63.653 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -628.943185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.943185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.314978 (E_RNA) where: Base-Base interactions energy: -440.080 where: short stacking energy: -181.213 Base-Backbone interact. energy: -0.107 local terms energy: -189.128181 where: bonds (distance) C4'-P energy: -32.728 bonds (distance) P-C4' energy: -36.806 flat angles C4'-P-C4' energy: -38.016 flat angles P-C4'-P energy: -24.698 tors. eta vs tors. theta energy: -56.881 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -612.634959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.634959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.292875 (E_RNA) where: Base-Base interactions energy: -419.734 where: short stacking energy: -174.554 Base-Backbone interact. energy: 0.531 local terms energy: -194.089550 where: bonds (distance) C4'-P energy: -33.095 bonds (distance) P-C4' energy: -38.497 flat angles C4'-P-C4' energy: -38.422 flat angles P-C4'-P energy: -26.257 tors. eta vs tors. theta energy: -57.819 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: 9, replica: 9 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -589.637717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.637717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.628649 (E_RNA) where: Base-Base interactions energy: -418.685 where: short stacking energy: -162.467 Base-Backbone interact. energy: 0.855 local terms energy: -172.797912 where: bonds (distance) C4'-P energy: -30.875 bonds (distance) P-C4' energy: -31.559 flat angles C4'-P-C4' energy: -36.749 flat angles P-C4'-P energy: -25.128 tors. eta vs tors. theta energy: -48.487 Dist. restrs. and SS energy: 0.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -594.398440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.398440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.973040 (E_RNA) where: Base-Base interactions energy: -439.426 where: short stacking energy: -181.472 Base-Backbone interact. energy: -0.322 local terms energy: -155.225087 where: bonds (distance) C4'-P energy: -26.328 bonds (distance) P-C4' energy: -17.610 flat angles C4'-P-C4' energy: -41.212 flat angles P-C4'-P energy: -15.306 tors. eta vs tors. theta energy: -54.769 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: 1 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -713.537029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.537029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.999098 (E_RNA) where: Base-Base interactions energy: -494.863 where: short stacking energy: -207.786 Base-Backbone interact. energy: -0.964 local terms energy: -218.172746 where: bonds (distance) C4'-P energy: -36.877 bonds (distance) P-C4' energy: -39.279 flat angles C4'-P-C4' energy: -41.792 flat angles P-C4'-P energy: -37.037 tors. eta vs tors. theta energy: -63.187 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: 5 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -696.100700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.100700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.620917 (E_RNA) where: Base-Base interactions energy: -485.708 where: short stacking energy: -214.376 Base-Backbone interact. energy: -0.426 local terms energy: -210.487025 where: bonds (distance) C4'-P energy: -34.052 bonds (distance) P-C4' energy: -29.051 flat angles C4'-P-C4' energy: -46.249 flat angles P-C4'-P energy: -32.240 tors. eta vs tors. theta energy: -68.895 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -697.505447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.505447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.692038 (E_RNA) where: Base-Base interactions energy: -498.341 where: short stacking energy: -202.051 Base-Backbone interact. energy: 0.051 local terms energy: -199.402688 where: bonds (distance) C4'-P energy: -34.380 bonds (distance) P-C4' energy: -32.655 flat angles C4'-P-C4' energy: -41.113 flat angles P-C4'-P energy: -31.322 tors. eta vs tors. theta energy: -59.932 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: 4, replica: 2 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -666.926256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.926256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.145684 (E_RNA) where: Base-Base interactions energy: -475.031 where: short stacking energy: -192.529 Base-Backbone interact. energy: -0.109 local terms energy: -192.005261 where: bonds (distance) C4'-P energy: -34.050 bonds (distance) P-C4' energy: -31.258 flat angles C4'-P-C4' energy: -42.447 flat angles P-C4'-P energy: -24.749 tors. eta vs tors. theta energy: -59.501 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: 5, replica: 10 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -657.388959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.388959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.679996 (E_RNA) where: Base-Base interactions energy: -460.530 where: short stacking energy: -198.386 Base-Backbone interact. energy: -0.152 local terms energy: -196.998465 where: bonds (distance) C4'-P energy: -28.972 bonds (distance) P-C4' energy: -31.982 flat angles C4'-P-C4' energy: -44.315 flat angles P-C4'-P energy: -28.950 tors. eta vs tors. theta energy: -62.780 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -651.938387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.938387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.146719 (E_RNA) where: Base-Base interactions energy: -458.347 where: short stacking energy: -200.262 Base-Backbone interact. energy: -0.326 local terms energy: -193.473608 where: bonds (distance) C4'-P energy: -33.745 bonds (distance) P-C4' energy: -33.567 flat angles C4'-P-C4' energy: -41.313 flat angles P-C4'-P energy: -22.246 tors. eta vs tors. theta energy: -62.603 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: 7, replica: 6 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -636.100028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.100028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.429981 (E_RNA) where: Base-Base interactions energy: -457.952 where: short stacking energy: -183.946 Base-Backbone interact. energy: 0.294 local terms energy: -178.772113 where: bonds (distance) C4'-P energy: -33.402 bonds (distance) P-C4' energy: -28.704 flat angles C4'-P-C4' energy: -39.385 flat angles P-C4'-P energy: -23.006 tors. eta vs tors. theta energy: -54.275 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: 8 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -601.411443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.411443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.796385 (E_RNA) where: Base-Base interactions energy: -425.771 where: short stacking energy: -182.295 Base-Backbone interact. energy: -0.103 local terms energy: -175.921822 where: bonds (distance) C4'-P energy: -29.138 bonds (distance) P-C4' energy: -25.427 flat angles C4'-P-C4' energy: -37.393 flat angles P-C4'-P energy: -25.059 tors. eta vs tors. theta energy: -58.905 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -606.376369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.376369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.960089 (E_RNA) where: Base-Base interactions energy: -425.513 where: short stacking energy: -174.777 Base-Backbone interact. energy: -0.130 local terms energy: -181.317722 where: bonds (distance) C4'-P energy: -27.120 bonds (distance) P-C4' energy: -37.847 flat angles C4'-P-C4' energy: -36.367 flat angles P-C4'-P energy: -27.498 tors. eta vs tors. theta energy: -52.486 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: 4 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -567.819297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.819297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.415373 (E_RNA) where: Base-Base interactions energy: -403.936 where: short stacking energy: -162.184 Base-Backbone interact. energy: -0.085 local terms energy: -164.394007 where: bonds (distance) C4'-P energy: -21.305 bonds (distance) P-C4' energy: -28.904 flat angles C4'-P-C4' energy: -38.002 flat angles P-C4'-P energy: -25.850 tors. eta vs tors. theta energy: -50.334 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: 1, replica: 5 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -695.783765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.783765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.905681 (E_RNA) where: Base-Base interactions energy: -494.050 where: short stacking energy: -205.223 Base-Backbone interact. energy: 0.097 local terms energy: -201.952854 where: bonds (distance) C4'-P energy: -35.077 bonds (distance) P-C4' energy: -35.572 flat angles C4'-P-C4' energy: -44.179 flat angles P-C4'-P energy: -26.164 tors. eta vs tors. theta energy: -60.961 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: 2, replica: 1 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -702.822958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.822958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.965372 (E_RNA) where: Base-Base interactions energy: -504.205 where: short stacking energy: -198.567 Base-Backbone interact. energy: -0.005 local terms energy: -198.755257 where: bonds (distance) C4'-P energy: -34.267 bonds (distance) P-C4' energy: -40.636 flat angles C4'-P-C4' energy: -35.661 flat angles P-C4'-P energy: -27.659 tors. eta vs tors. theta energy: -60.532 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: 7 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -665.753792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.753792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.100971 (E_RNA) where: Base-Base interactions energy: -469.166 where: short stacking energy: -196.686 Base-Backbone interact. energy: -0.129 local terms energy: -196.806358 where: bonds (distance) C4'-P energy: -34.457 bonds (distance) P-C4' energy: -34.379 flat angles C4'-P-C4' energy: -39.834 flat angles P-C4'-P energy: -30.517 tors. eta vs tors. theta energy: -57.619 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: 2 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -661.131792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.131792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.598920 (E_RNA) where: Base-Base interactions energy: -464.588 where: short stacking energy: -194.157 Base-Backbone interact. energy: -0.012 local terms energy: -196.999381 where: bonds (distance) C4'-P energy: -35.921 bonds (distance) P-C4' energy: -39.154 flat angles C4'-P-C4' energy: -39.028 flat angles P-C4'-P energy: -23.639 tors. eta vs tors. theta energy: -59.257 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: 3 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -649.727690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.727690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.320428 (E_RNA) where: Base-Base interactions energy: -463.169 where: short stacking energy: -183.743 Base-Backbone interact. energy: -0.216 local terms energy: -186.935225 where: bonds (distance) C4'-P energy: -35.479 bonds (distance) P-C4' energy: -29.620 flat angles C4'-P-C4' energy: -36.822 flat angles P-C4'-P energy: -27.364 tors. eta vs tors. theta energy: -57.650 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: 6, replica: 10 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -629.844997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.844997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.365240 (E_RNA) where: Base-Base interactions energy: -454.946 where: short stacking energy: -183.102 Base-Backbone interact. energy: -0.024 local terms energy: -175.395247 where: bonds (distance) C4'-P energy: -33.246 bonds (distance) P-C4' energy: -21.902 flat angles C4'-P-C4' energy: -38.982 flat angles P-C4'-P energy: -22.960 tors. eta vs tors. theta energy: -58.304 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: 7, replica: 8 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -598.462993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.462993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.125054 (E_RNA) where: Base-Base interactions energy: -419.383 where: short stacking energy: -173.071 Base-Backbone interact. energy: -0.029 local terms energy: -179.712821 where: bonds (distance) C4'-P energy: -29.462 bonds (distance) P-C4' energy: -36.787 flat angles C4'-P-C4' energy: -36.097 flat angles P-C4'-P energy: -25.643 tors. eta vs tors. theta energy: -51.724 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -611.677183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.677183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.928418 (E_RNA) where: Base-Base interactions energy: -441.136 where: short stacking energy: -182.084 Base-Backbone interact. energy: -0.152 local terms energy: -170.640373 where: bonds (distance) C4'-P energy: -32.541 bonds (distance) P-C4' energy: -19.942 flat angles C4'-P-C4' energy: -37.571 flat angles P-C4'-P energy: -25.711 tors. eta vs tors. theta energy: -54.875 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: 9, replica: 9 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -590.038767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.038767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.667936 (E_RNA) where: Base-Base interactions energy: -415.318 where: short stacking energy: -173.121 Base-Backbone interact. energy: -0.061 local terms energy: -175.288431 where: bonds (distance) C4'-P energy: -33.022 bonds (distance) P-C4' energy: -31.165 flat angles C4'-P-C4' energy: -31.166 flat angles P-C4'-P energy: -20.211 tors. eta vs tors. theta energy: -59.724 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -596.493091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.493091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.290810 (E_RNA) where: Base-Base interactions energy: -426.178 where: short stacking energy: -177.745 Base-Backbone interact. energy: -0.249 local terms energy: -170.863587 where: bonds (distance) C4'-P energy: -22.015 bonds (distance) P-C4' energy: -36.559 flat angles C4'-P-C4' energy: -33.872 flat angles P-C4'-P energy: -20.353 tors. eta vs tors. theta energy: -58.065 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: 1, replica: 5 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -711.537856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.537856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.587980 (E_RNA) where: Base-Base interactions energy: -494.637 where: short stacking energy: -222.878 Base-Backbone interact. energy: -0.802 local terms energy: -216.148505 where: bonds (distance) C4'-P energy: -36.344 bonds (distance) P-C4' energy: -38.118 flat angles C4'-P-C4' energy: -46.264 flat angles P-C4'-P energy: -30.218 tors. eta vs tors. theta energy: -65.205 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: 2, replica: 7 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -696.367945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.367945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.891088 (E_RNA) where: Base-Base interactions energy: -485.626 where: short stacking energy: -199.372 Base-Backbone interact. energy: -0.654 local terms energy: -210.610947 where: bonds (distance) C4'-P energy: -36.398 bonds (distance) P-C4' energy: -38.424 flat angles C4'-P-C4' energy: -43.474 flat angles P-C4'-P energy: -31.221 tors. eta vs tors. theta energy: -61.094 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: 3, replica: 1 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -679.113681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.113681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.239220 (E_RNA) where: Base-Base interactions energy: -475.156 where: short stacking energy: -194.071 Base-Backbone interact. energy: -1.080 local terms energy: -203.002917 where: bonds (distance) C4'-P energy: -31.702 bonds (distance) P-C4' energy: -38.896 flat angles C4'-P-C4' energy: -40.802 flat angles P-C4'-P energy: -32.119 tors. eta vs tors. theta energy: -59.484 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: 2 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -651.381269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.381269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.912080 (E_RNA) where: Base-Base interactions energy: -473.362 where: short stacking energy: -200.312 Base-Backbone interact. energy: 0.359 local terms energy: -178.908972 where: bonds (distance) C4'-P energy: -36.130 bonds (distance) P-C4' energy: -25.971 flat angles C4'-P-C4' energy: -33.224 flat angles P-C4'-P energy: -26.013 tors. eta vs tors. theta energy: -57.571 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: 5, replica: 3 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -651.458397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.458397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.557743 (E_RNA) where: Base-Base interactions energy: -449.135 where: short stacking energy: -185.280 Base-Backbone interact. energy: -0.081 local terms energy: -202.342435 where: bonds (distance) C4'-P energy: -45.899 bonds (distance) P-C4' energy: -30.846 flat angles C4'-P-C4' energy: -42.070 flat angles P-C4'-P energy: -24.124 tors. eta vs tors. theta energy: -59.404 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: 6, replica: 8 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -626.162570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.162570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.790775 (E_RNA) where: Base-Base interactions energy: -445.483 where: short stacking energy: -187.073 Base-Backbone interact. energy: 1.157 local terms energy: -182.464979 where: bonds (distance) C4'-P energy: -33.711 bonds (distance) P-C4' energy: -29.194 flat angles C4'-P-C4' energy: -37.877 flat angles P-C4'-P energy: -26.382 tors. eta vs tors. theta energy: -55.300 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: 10 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -603.150566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.150566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.783835 (E_RNA) where: Base-Base interactions energy: -431.207 where: short stacking energy: -173.210 Base-Backbone interact. energy: -0.098 local terms energy: -172.479228 where: bonds (distance) C4'-P energy: -19.833 bonds (distance) P-C4' energy: -32.093 flat angles C4'-P-C4' energy: -36.713 flat angles P-C4'-P energy: -28.724 tors. eta vs tors. theta energy: -55.116 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -592.060633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.060633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.599818 (E_RNA) where: Base-Base interactions energy: -423.187 where: short stacking energy: -163.055 Base-Backbone interact. energy: -0.140 local terms energy: -169.273417 where: bonds (distance) C4'-P energy: -29.682 bonds (distance) P-C4' energy: -33.541 flat angles C4'-P-C4' energy: -39.747 flat angles P-C4'-P energy: -20.680 tors. eta vs tors. theta energy: -45.624 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: 9, replica: 9 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -595.909935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.909935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.080108 (E_RNA) where: Base-Base interactions energy: -429.648 where: short stacking energy: -180.745 Base-Backbone interact. energy: -0.778 local terms energy: -166.654934 where: bonds (distance) C4'-P energy: -29.066 bonds (distance) P-C4' energy: -22.649 flat angles C4'-P-C4' energy: -36.133 flat angles P-C4'-P energy: -25.417 tors. eta vs tors. theta energy: -53.390 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: 4 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -613.880027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.880027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.863790 (E_RNA) where: Base-Base interactions energy: -433.651 where: short stacking energy: -165.476 Base-Backbone interact. energy: -0.258 local terms energy: -180.953966 where: bonds (distance) C4'-P energy: -33.031 bonds (distance) P-C4' energy: -24.917 flat angles C4'-P-C4' energy: -39.748 flat angles P-C4'-P energy: -25.822 tors. eta vs tors. theta energy: -57.436 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: 1, replica: 7 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -707.795897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.795897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.923364 (E_RNA) where: Base-Base interactions energy: -495.615 where: short stacking energy: -213.789 Base-Backbone interact. energy: -0.034 local terms energy: -212.274908 where: bonds (distance) C4'-P energy: -33.473 bonds (distance) P-C4' energy: -39.826 flat angles C4'-P-C4' energy: -40.265 flat angles P-C4'-P energy: -32.653 tors. eta vs tors. theta energy: -66.058 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: 278 Temperature: 0.950000 Total energy: -690.092730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.092730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.748160 (E_RNA) where: Base-Base interactions energy: -475.737 where: short stacking energy: -198.312 Base-Backbone interact. energy: -0.014 local terms energy: -214.996760 where: bonds (distance) C4'-P energy: -46.182 bonds (distance) P-C4' energy: -36.524 flat angles C4'-P-C4' energy: -37.618 flat angles P-C4'-P energy: -28.130 tors. eta vs tors. theta energy: -66.542 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -693.315215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.315215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.572194 (E_RNA) where: Base-Base interactions energy: -470.447 where: short stacking energy: -193.361 Base-Backbone interact. energy: -0.073 local terms energy: -223.052206 where: bonds (distance) C4'-P energy: -41.557 bonds (distance) P-C4' energy: -41.007 flat angles C4'-P-C4' energy: -45.942 flat angles P-C4'-P energy: -32.031 tors. eta vs tors. theta energy: -62.516 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: 2 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -651.630571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.630571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.145645 (E_RNA) where: Base-Base interactions energy: -450.846 where: short stacking energy: -175.552 Base-Backbone interact. energy: -0.061 local terms energy: -201.238922 where: bonds (distance) C4'-P energy: -36.706 bonds (distance) P-C4' energy: -41.086 flat angles C4'-P-C4' energy: -41.153 flat angles P-C4'-P energy: -31.309 tors. eta vs tors. theta energy: -50.985 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -651.349347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.349347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.501938 (E_RNA) where: Base-Base interactions energy: -458.611 where: short stacking energy: -186.985 Base-Backbone interact. energy: 0.242 local terms energy: -193.132856 where: bonds (distance) C4'-P energy: -32.054 bonds (distance) P-C4' energy: -41.203 flat angles C4'-P-C4' energy: -34.530 flat angles P-C4'-P energy: -25.982 tors. eta vs tors. theta energy: -59.364 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -655.590397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.590397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.412045 (E_RNA) where: Base-Base interactions energy: -465.969 where: short stacking energy: -191.917 Base-Backbone interact. energy: -0.230 local terms energy: -190.213448 where: bonds (distance) C4'-P energy: -28.330 bonds (distance) P-C4' energy: -32.636 flat angles C4'-P-C4' energy: -42.756 flat angles P-C4'-P energy: -25.827 tors. eta vs tors. theta energy: -60.665 Dist. restrs. and SS energy: 0.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -623.735517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.735517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.184573 (E_RNA) where: Base-Base interactions energy: -432.043 where: short stacking energy: -175.790 Base-Backbone interact. energy: -0.054 local terms energy: -192.088267 where: bonds (distance) C4'-P energy: -35.083 bonds (distance) P-C4' energy: -40.869 flat angles C4'-P-C4' energy: -41.585 flat angles P-C4'-P energy: -26.420 tors. eta vs tors. theta energy: -48.131 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: 10 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -592.300527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.300527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.648329 (E_RNA) where: Base-Base interactions energy: -408.275 where: short stacking energy: -162.190 Base-Backbone interact. energy: -0.622 local terms energy: -183.750876 where: bonds (distance) C4'-P energy: -35.025 bonds (distance) P-C4' energy: -29.720 flat angles C4'-P-C4' energy: -40.149 flat angles P-C4'-P energy: -26.957 tors. eta vs tors. theta energy: -51.900 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: 278 Temperature: 1.300000 Total energy: -623.185300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.185300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.796738 (E_RNA) where: Base-Base interactions energy: -439.608 where: short stacking energy: -177.321 Base-Backbone interact. energy: -0.294 local terms energy: -183.894594 where: bonds (distance) C4'-P energy: -28.891 bonds (distance) P-C4' energy: -29.568 flat angles C4'-P-C4' energy: -40.906 flat angles P-C4'-P energy: -25.492 tors. eta vs tors. theta energy: -59.038 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: 10, replica: 9 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -572.658161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.658161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.132933 (E_RNA) where: Base-Base interactions energy: -404.734 where: short stacking energy: -153.753 Base-Backbone interact. energy: -0.628 local terms energy: -167.770778 where: bonds (distance) C4'-P energy: -32.843 bonds (distance) P-C4' energy: -20.742 flat angles C4'-P-C4' energy: -32.826 flat angles P-C4'-P energy: -30.462 tors. eta vs tors. theta energy: -50.897 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: 279 Temperature: 0.900000 Total energy: -700.270646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.270646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.460985 (E_RNA) where: Base-Base interactions energy: -488.328 where: short stacking energy: -210.183 Base-Backbone interact. energy: 0.617 local terms energy: -212.749938 where: bonds (distance) C4'-P energy: -36.767 bonds (distance) P-C4' energy: -44.621 flat angles C4'-P-C4' energy: -37.412 flat angles P-C4'-P energy: -30.454 tors. eta vs tors. theta energy: -63.495 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: 1 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -689.166062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.166062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.008290 (E_RNA) where: Base-Base interactions energy: -484.842 where: short stacking energy: -202.430 Base-Backbone interact. energy: -0.305 local terms energy: -204.861516 where: bonds (distance) C4'-P energy: -38.189 bonds (distance) P-C4' energy: -39.070 flat angles C4'-P-C4' energy: -42.700 flat angles P-C4'-P energy: -25.605 tors. eta vs tors. theta energy: -59.297 Dist. restrs. and SS energy: 0.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -686.214339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.214339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.327739 (E_RNA) where: Base-Base interactions energy: -489.563 where: short stacking energy: -199.664 Base-Backbone interact. energy: -0.020 local terms energy: -196.744668 where: bonds (distance) C4'-P energy: -36.636 bonds (distance) P-C4' energy: -30.616 flat angles C4'-P-C4' energy: -43.061 flat angles P-C4'-P energy: -26.501 tors. eta vs tors. theta energy: -59.930 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: 279 Temperature: 1.050000 Total energy: -665.501541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.501541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.641096 (E_RNA) where: Base-Base interactions energy: -475.556 where: short stacking energy: -188.462 Base-Backbone interact. energy: -1.053 local terms energy: -189.032101 where: bonds (distance) C4'-P energy: -28.413 bonds (distance) P-C4' energy: -32.807 flat angles C4'-P-C4' energy: -42.992 flat angles P-C4'-P energy: -26.066 tors. eta vs tors. theta energy: -58.755 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: 2 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -642.632429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.632429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.757899 (E_RNA) where: Base-Base interactions energy: -452.318 where: short stacking energy: -182.689 Base-Backbone interact. energy: 1.329 local terms energy: -191.768606 where: bonds (distance) C4'-P energy: -34.127 bonds (distance) P-C4' energy: -33.683 flat angles C4'-P-C4' energy: -39.044 flat angles P-C4'-P energy: -30.498 tors. eta vs tors. theta energy: -54.416 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: 8 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -622.306557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.306557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.490503 (E_RNA) where: Base-Base interactions energy: -431.307 where: short stacking energy: -173.612 Base-Backbone interact. energy: -0.175 local terms energy: -191.008049 where: bonds (distance) C4'-P energy: -30.163 bonds (distance) P-C4' energy: -34.449 flat angles C4'-P-C4' energy: -38.803 flat angles P-C4'-P energy: -30.448 tors. eta vs tors. theta energy: -57.146 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -619.026799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.026799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.249939 (E_RNA) where: Base-Base interactions energy: -441.145 where: short stacking energy: -185.278 Base-Backbone interact. energy: -0.373 local terms energy: -177.732481 where: bonds (distance) C4'-P energy: -37.949 bonds (distance) P-C4' energy: -29.376 flat angles C4'-P-C4' energy: -29.718 flat angles P-C4'-P energy: -24.771 tors. eta vs tors. theta energy: -55.918 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -624.644584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.644584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.825245 (E_RNA) where: Base-Base interactions energy: -450.118 where: short stacking energy: -177.207 Base-Backbone interact. energy: -0.048 local terms energy: -174.659089 where: bonds (distance) C4'-P energy: -31.352 bonds (distance) P-C4' energy: -23.317 flat angles C4'-P-C4' energy: -34.739 flat angles P-C4'-P energy: -25.185 tors. eta vs tors. theta energy: -60.066 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: 10 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -578.973914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.973914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.059482 (E_RNA) where: Base-Base interactions energy: -409.494 where: short stacking energy: -177.310 Base-Backbone interact. energy: -0.260 local terms energy: -170.306173 where: bonds (distance) C4'-P energy: -23.821 bonds (distance) P-C4' energy: -32.778 flat angles C4'-P-C4' energy: -37.203 flat angles P-C4'-P energy: -20.959 tors. eta vs tors. theta energy: -55.545 Dist. restrs. and SS energy: 1.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -549.194827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.194827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.470630 (E_RNA) where: Base-Base interactions energy: -398.002 where: short stacking energy: -157.380 Base-Backbone interact. energy: -0.624 local terms energy: -151.844847 where: bonds (distance) C4'-P energy: -31.594 bonds (distance) P-C4' energy: -26.355 flat angles C4'-P-C4' energy: -24.997 flat angles P-C4'-P energy: -21.673 tors. eta vs tors. theta energy: -47.226 Dist. restrs. and SS energy: 1.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -701.424680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.424680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.653972 (E_RNA) where: Base-Base interactions energy: -489.306 where: short stacking energy: -203.345 Base-Backbone interact. energy: -0.033 local terms energy: -212.315183 where: bonds (distance) C4'-P energy: -32.625 bonds (distance) P-C4' energy: -39.740 flat angles C4'-P-C4' energy: -43.591 flat angles P-C4'-P energy: -36.006 tors. eta vs tors. theta energy: -60.353 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: 7 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -696.680130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.680130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.822570 (E_RNA) where: Base-Base interactions energy: -485.670 where: short stacking energy: -203.245 Base-Backbone interact. energy: -1.122 local terms energy: -210.030697 where: bonds (distance) C4'-P energy: -40.627 bonds (distance) P-C4' energy: -28.070 flat angles C4'-P-C4' energy: -45.411 flat angles P-C4'-P energy: -35.299 tors. eta vs tors. theta energy: -60.624 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: 3 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -664.900623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.900623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.500223 (E_RNA) where: Base-Base interactions energy: -474.313 where: short stacking energy: -195.638 Base-Backbone interact. energy: -0.085 local terms energy: -191.103108 where: bonds (distance) C4'-P energy: -40.157 bonds (distance) P-C4' energy: -31.399 flat angles C4'-P-C4' energy: -36.690 flat angles P-C4'-P energy: -23.287 tors. eta vs tors. theta energy: -59.569 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: 4, replica: 5 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -679.613030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.613030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.520842 (E_RNA) where: Base-Base interactions energy: -480.589 where: short stacking energy: -201.338 Base-Backbone interact. energy: -0.114 local terms energy: -199.817808 where: bonds (distance) C4'-P energy: -31.743 bonds (distance) P-C4' energy: -34.779 flat angles C4'-P-C4' energy: -41.758 flat angles P-C4'-P energy: -28.823 tors. eta vs tors. theta energy: -62.715 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: 5, replica: 8 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -639.319605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.319605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.544401 (E_RNA) where: Base-Base interactions energy: -449.957 where: short stacking energy: -189.022 Base-Backbone interact. energy: -0.853 local terms energy: -188.734535 where: bonds (distance) C4'-P energy: -33.454 bonds (distance) P-C4' energy: -29.290 flat angles C4'-P-C4' energy: -40.105 flat angles P-C4'-P energy: -25.427 tors. eta vs tors. theta energy: -60.458 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: 2 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -641.643698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.643698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.865368 (E_RNA) where: Base-Base interactions energy: -465.010 where: short stacking energy: -193.405 Base-Backbone interact. energy: -0.089 local terms energy: -176.766892 where: bonds (distance) C4'-P energy: -18.715 bonds (distance) P-C4' energy: -34.774 flat angles C4'-P-C4' energy: -34.587 flat angles P-C4'-P energy: -30.543 tors. eta vs tors. theta energy: -58.148 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: 4 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -622.804566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.804566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.241394 (E_RNA) where: Base-Base interactions energy: -448.169 where: short stacking energy: -183.061 Base-Backbone interact. energy: -0.059 local terms energy: -175.013999 where: bonds (distance) C4'-P energy: -25.714 bonds (distance) P-C4' energy: -28.233 flat angles C4'-P-C4' energy: -33.771 flat angles P-C4'-P energy: -28.040 tors. eta vs tors. theta energy: -59.255 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: 8, replica: 6 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -626.259738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.259738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.728210 (E_RNA) where: Base-Base interactions energy: -453.344 where: short stacking energy: -183.342 Base-Backbone interact. energy: 0.021 local terms energy: -173.404649 where: bonds (distance) C4'-P energy: -25.614 bonds (distance) P-C4' energy: -26.485 flat angles C4'-P-C4' energy: -36.433 flat angles P-C4'-P energy: -21.271 tors. eta vs tors. theta energy: -63.601 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: 10 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -581.934747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.934747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.186241 (E_RNA) where: Base-Base interactions energy: -414.960 where: short stacking energy: -170.881 Base-Backbone interact. energy: -0.115 local terms energy: -167.111384 where: bonds (distance) C4'-P energy: -28.205 bonds (distance) P-C4' energy: -28.074 flat angles C4'-P-C4' energy: -39.235 flat angles P-C4'-P energy: -19.332 tors. eta vs tors. theta energy: -52.265 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: 10, replica: 9 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -547.504981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.504981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.875141 (E_RNA) where: Base-Base interactions energy: -392.795 where: short stacking energy: -161.906 Base-Backbone interact. energy: -0.334 local terms energy: -155.746421 where: bonds (distance) C4'-P energy: -24.694 bonds (distance) P-C4' energy: -34.702 flat angles C4'-P-C4' energy: -31.221 flat angles P-C4'-P energy: -17.064 tors. eta vs tors. theta energy: -48.066 Dist. restrs. and SS energy: 1.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -705.069108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.069108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.153994 (E_RNA) where: Base-Base interactions energy: -497.773 where: short stacking energy: -204.474 Base-Backbone interact. energy: -0.746 local terms energy: -206.635251 where: bonds (distance) C4'-P energy: -33.934 bonds (distance) P-C4' energy: -39.144 flat angles C4'-P-C4' energy: -44.971 flat angles P-C4'-P energy: -25.738 tors. eta vs tors. theta energy: -62.849 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: 2, replica: 7 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -694.116776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.116776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.343175 (E_RNA) where: Base-Base interactions energy: -487.895 where: short stacking energy: -196.257 Base-Backbone interact. energy: -0.179 local terms energy: -206.268811 where: bonds (distance) C4'-P energy: -32.690 bonds (distance) P-C4' energy: -35.994 flat angles C4'-P-C4' energy: -44.332 flat angles P-C4'-P energy: -32.287 tors. eta vs tors. theta energy: -60.966 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -689.550309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.550309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.823181 (E_RNA) where: Base-Base interactions energy: -492.558 where: short stacking energy: -202.549 Base-Backbone interact. energy: -0.408 local terms energy: -196.856652 where: bonds (distance) C4'-P energy: -36.217 bonds (distance) P-C4' energy: -34.290 flat angles C4'-P-C4' energy: -39.915 flat angles P-C4'-P energy: -24.489 tors. eta vs tors. theta energy: -61.945 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: 4, replica: 8 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -675.051610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.051610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.308905 (E_RNA) where: Base-Base interactions energy: -462.445 where: short stacking energy: -191.746 Base-Backbone interact. energy: -0.009 local terms energy: -212.854648 where: bonds (distance) C4'-P energy: -43.160 bonds (distance) P-C4' energy: -41.887 flat angles C4'-P-C4' energy: -41.332 flat angles P-C4'-P energy: -27.139 tors. eta vs tors. theta energy: -59.336 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: 5, replica: 5 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -667.215974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.215974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.948835 (E_RNA) where: Base-Base interactions energy: -475.799 where: short stacking energy: -195.351 Base-Backbone interact. energy: -0.094 local terms energy: -192.055332 where: bonds (distance) C4'-P energy: -37.424 bonds (distance) P-C4' energy: -30.663 flat angles C4'-P-C4' energy: -38.339 flat angles P-C4'-P energy: -25.785 tors. eta vs tors. theta energy: -59.845 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: 6, replica: 2 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -641.489556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.489556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.949453 (E_RNA) where: Base-Base interactions energy: -448.937 where: short stacking energy: -185.343 Base-Backbone interact. energy: -0.227 local terms energy: -192.785763 where: bonds (distance) C4'-P energy: -37.225 bonds (distance) P-C4' energy: -34.442 flat angles C4'-P-C4' energy: -36.866 flat angles P-C4'-P energy: -28.325 tors. eta vs tors. theta energy: -55.929 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: 7, replica: 4 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -637.505947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.505947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.272322 (E_RNA) where: Base-Base interactions energy: -458.943 where: short stacking energy: -192.626 Base-Backbone interact. energy: -0.014 local terms energy: -179.314458 where: bonds (distance) C4'-P energy: -30.437 bonds (distance) P-C4' energy: -33.704 flat angles C4'-P-C4' energy: -30.944 flat angles P-C4'-P energy: -24.807 tors. eta vs tors. theta energy: -59.423 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -607.289876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.289876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.617512 (E_RNA) where: Base-Base interactions energy: -435.791 where: short stacking energy: -183.031 Base-Backbone interact. energy: -0.015 local terms energy: -171.811197 where: bonds (distance) C4'-P energy: -26.923 bonds (distance) P-C4' energy: -24.278 flat angles C4'-P-C4' energy: -39.462 flat angles P-C4'-P energy: -21.530 tors. eta vs tors. theta energy: -59.618 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -565.953270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.953270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.615778 (E_RNA) where: Base-Base interactions energy: -405.288 where: short stacking energy: -170.960 Base-Backbone interact. energy: -0.830 local terms energy: -160.497674 where: bonds (distance) C4'-P energy: -27.580 bonds (distance) P-C4' energy: -36.580 flat angles C4'-P-C4' energy: -33.280 flat angles P-C4'-P energy: -16.313 tors. eta vs tors. theta energy: -46.746 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: 9 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -529.725443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.725443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.843632 (E_RNA) where: Base-Base interactions energy: -383.757 where: short stacking energy: -144.252 Base-Backbone interact. energy: 0.090 local terms energy: -147.175866 where: bonds (distance) C4'-P energy: -26.355 bonds (distance) P-C4' energy: -22.984 flat angles C4'-P-C4' energy: -36.013 flat angles P-C4'-P energy: -25.127 tors. eta vs tors. theta energy: -36.696 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: 1, replica: 1 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -700.553390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.553390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.309854 (E_RNA) where: Base-Base interactions energy: -484.167 where: short stacking energy: -202.215 Base-Backbone interact. energy: -0.495 local terms energy: -216.647516 where: bonds (distance) C4'-P energy: -35.398 bonds (distance) P-C4' energy: -44.404 flat angles C4'-P-C4' energy: -47.574 flat angles P-C4'-P energy: -23.549 tors. eta vs tors. theta energy: -65.722 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -698.441927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.441927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.766162 (E_RNA) where: Base-Base interactions energy: -489.274 where: short stacking energy: -207.414 Base-Backbone interact. energy: -0.553 local terms energy: -208.938990 where: bonds (distance) C4'-P energy: -29.763 bonds (distance) P-C4' energy: -40.546 flat angles C4'-P-C4' energy: -45.423 flat angles P-C4'-P energy: -32.677 tors. eta vs tors. theta energy: -60.529 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: 3 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -683.038676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.038676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.399694 (E_RNA) where: Base-Base interactions energy: -480.969 where: short stacking energy: -195.633 Base-Backbone interact. energy: -0.340 local terms energy: -202.090934 where: bonds (distance) C4'-P energy: -40.535 bonds (distance) P-C4' energy: -34.543 flat angles C4'-P-C4' energy: -38.204 flat angles P-C4'-P energy: -31.556 tors. eta vs tors. theta energy: -57.253 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: 8 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -658.278560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.278560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.641156 (E_RNA) where: Base-Base interactions energy: -474.538 where: short stacking energy: -196.406 Base-Backbone interact. energy: -0.143 local terms energy: -183.959550 where: bonds (distance) C4'-P energy: -27.212 bonds (distance) P-C4' energy: -30.320 flat angles C4'-P-C4' energy: -42.059 flat angles P-C4'-P energy: -24.756 tors. eta vs tors. theta energy: -59.613 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: 5, replica: 2 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -644.377216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.377216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.876405 (E_RNA) where: Base-Base interactions energy: -454.815 where: short stacking energy: -198.120 Base-Backbone interact. energy: -0.840 local terms energy: -189.221453 where: bonds (distance) C4'-P energy: -31.492 bonds (distance) P-C4' energy: -29.793 flat angles C4'-P-C4' energy: -41.036 flat angles P-C4'-P energy: -30.567 tors. eta vs tors. theta energy: -56.334 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: 6, replica: 5 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -632.482539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.482539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.334176 (E_RNA) where: Base-Base interactions energy: -457.925 where: short stacking energy: -188.803 Base-Backbone interact. energy: -0.104 local terms energy: -175.305108 where: bonds (distance) C4'-P energy: -24.906 bonds (distance) P-C4' energy: -26.846 flat angles C4'-P-C4' energy: -40.796 flat angles P-C4'-P energy: -28.466 tors. eta vs tors. theta energy: -54.291 Dist. restrs. and SS energy: 0.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -622.361873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.361873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.296795 (E_RNA) where: Base-Base interactions energy: -447.231 where: short stacking energy: -185.924 Base-Backbone interact. energy: -0.227 local terms energy: -175.838364 where: bonds (distance) C4'-P energy: -26.098 bonds (distance) P-C4' energy: -34.994 flat angles C4'-P-C4' energy: -37.672 flat angles P-C4'-P energy: -19.090 tors. eta vs tors. theta energy: -57.985 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: 8, replica: 6 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -577.936442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.936442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.191896 (E_RNA) where: Base-Base interactions energy: -411.931 where: short stacking energy: -159.797 Base-Backbone interact. energy: -0.206 local terms energy: -167.055694 where: bonds (distance) C4'-P energy: -33.174 bonds (distance) P-C4' energy: -26.410 flat angles C4'-P-C4' energy: -34.332 flat angles P-C4'-P energy: -23.816 tors. eta vs tors. theta energy: -49.323 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: 9, replica: 10 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -589.885150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.885150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.374126 (E_RNA) where: Base-Base interactions energy: -430.665 where: short stacking energy: -177.617 Base-Backbone interact. energy: 0.765 local terms energy: -160.473623 where: bonds (distance) C4'-P energy: -24.859 bonds (distance) P-C4' energy: -30.915 flat angles C4'-P-C4' energy: -36.086 flat angles P-C4'-P energy: -20.316 tors. eta vs tors. theta energy: -48.298 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -560.512295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.512295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.956311 (E_RNA) where: Base-Base interactions energy: -387.784 where: short stacking energy: -153.471 Base-Backbone interact. energy: 2.241 local terms energy: -175.413560 where: bonds (distance) C4'-P energy: -29.392 bonds (distance) P-C4' energy: -39.752 flat angles C4'-P-C4' energy: -33.887 flat angles P-C4'-P energy: -28.649 tors. eta vs tors. theta energy: -43.734 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: 1, replica: 1 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -691.367039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.367039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.355253 (E_RNA) where: Base-Base interactions energy: -480.692 where: short stacking energy: -200.677 Base-Backbone interact. energy: -0.633 local terms energy: -211.029735 where: bonds (distance) C4'-P energy: -33.423 bonds (distance) P-C4' energy: -39.393 flat angles C4'-P-C4' energy: -46.429 flat angles P-C4'-P energy: -27.823 tors. eta vs tors. theta energy: -63.962 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: 2, replica: 7 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -705.339600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.339600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.756797 (E_RNA) where: Base-Base interactions energy: -488.761 where: short stacking energy: -204.379 Base-Backbone interact. energy: -0.101 local terms energy: -216.894687 where: bonds (distance) C4'-P energy: -36.659 bonds (distance) P-C4' energy: -32.052 flat angles C4'-P-C4' energy: -49.035 flat angles P-C4'-P energy: -32.916 tors. eta vs tors. theta energy: -66.233 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: 3 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -684.269273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.269273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.398946 (E_RNA) where: Base-Base interactions energy: -487.728 where: short stacking energy: -194.904 Base-Backbone interact. energy: -0.379 local terms energy: -196.292602 where: bonds (distance) C4'-P energy: -32.062 bonds (distance) P-C4' energy: -38.990 flat angles C4'-P-C4' energy: -36.008 flat angles P-C4'-P energy: -30.501 tors. eta vs tors. theta energy: -58.731 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: 4, replica: 8 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -674.510315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.510315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.118306 (E_RNA) where: Base-Base interactions energy: -472.169 where: short stacking energy: -197.877 Base-Backbone interact. energy: -0.470 local terms energy: -202.479051 where: bonds (distance) C4'-P energy: -34.394 bonds (distance) P-C4' energy: -38.632 flat angles C4'-P-C4' energy: -43.611 flat angles P-C4'-P energy: -23.815 tors. eta vs tors. theta energy: -62.026 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -654.606219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.606219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.062488 (E_RNA) where: Base-Base interactions energy: -463.209 where: short stacking energy: -203.272 Base-Backbone interact. energy: -0.162 local terms energy: -191.691069 where: bonds (distance) C4'-P energy: -28.632 bonds (distance) P-C4' energy: -32.941 flat angles C4'-P-C4' energy: -39.403 flat angles P-C4'-P energy: -24.165 tors. eta vs tors. theta energy: -66.550 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: 6, replica: 4 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -643.358211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.358211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.835288 (E_RNA) where: Base-Base interactions energy: -458.597 where: short stacking energy: -180.478 Base-Backbone interact. energy: -0.114 local terms energy: -185.124958 where: bonds (distance) C4'-P energy: -29.649 bonds (distance) P-C4' energy: -38.017 flat angles C4'-P-C4' energy: -37.283 flat angles P-C4'-P energy: -25.377 tors. eta vs tors. theta energy: -54.799 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: 5 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -604.055542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.055542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.433547 (E_RNA) where: Base-Base interactions energy: -437.397 where: short stacking energy: -176.286 Base-Backbone interact. energy: -0.037 local terms energy: -166.999488 where: bonds (distance) C4'-P energy: -28.568 bonds (distance) P-C4' energy: -34.692 flat angles C4'-P-C4' energy: -28.316 flat angles P-C4'-P energy: -23.699 tors. eta vs tors. theta energy: -51.725 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: 8, replica: 10 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -599.296744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.296744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.885864 (E_RNA) where: Base-Base interactions energy: -438.540 where: short stacking energy: -175.831 Base-Backbone interact. energy: -0.277 local terms energy: -161.069781 where: bonds (distance) C4'-P energy: -30.496 bonds (distance) P-C4' energy: -33.356 flat angles C4'-P-C4' energy: -32.541 flat angles P-C4'-P energy: -10.351 tors. eta vs tors. theta energy: -54.327 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: 9, replica: 6 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -570.406662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.406662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.980035 (E_RNA) where: Base-Base interactions energy: -397.899 where: short stacking energy: -145.998 Base-Backbone interact. energy: -1.040 local terms energy: -173.040819 where: bonds (distance) C4'-P energy: -30.966 bonds (distance) P-C4' energy: -35.825 flat angles C4'-P-C4' energy: -36.868 flat angles P-C4'-P energy: -26.994 tors. eta vs tors. theta energy: -42.388 Dist. restrs. and SS energy: 1.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -540.247290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.247290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.060054 (E_RNA) where: Base-Base interactions energy: -388.255 where: short stacking energy: -146.952 Base-Backbone interact. energy: -0.368 local terms energy: -152.437004 where: bonds (distance) C4'-P energy: -26.230 bonds (distance) P-C4' energy: -35.284 flat angles C4'-P-C4' energy: -35.222 flat angles P-C4'-P energy: -24.053 tors. eta vs tors. theta energy: -31.648 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: 7 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -699.323484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.323484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.538783 (E_RNA) where: Base-Base interactions energy: -479.434 where: short stacking energy: -200.698 Base-Backbone interact. energy: -0.707 local terms energy: -219.398555 where: bonds (distance) C4'-P energy: -36.709 bonds (distance) P-C4' energy: -41.150 flat angles C4'-P-C4' energy: -38.618 flat angles P-C4'-P energy: -34.492 tors. eta vs tors. theta energy: -68.429 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -692.943556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.943556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.699270 (E_RNA) where: Base-Base interactions energy: -483.408 where: short stacking energy: -195.669 Base-Backbone interact. energy: -0.005 local terms energy: -210.285897 where: bonds (distance) C4'-P energy: -40.552 bonds (distance) P-C4' energy: -35.155 flat angles C4'-P-C4' energy: -42.183 flat angles P-C4'-P energy: -29.182 tors. eta vs tors. theta energy: -63.214 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: 3, replica: 8 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -673.365502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.365502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.463520 (E_RNA) where: Base-Base interactions energy: -478.430 where: short stacking energy: -192.614 Base-Backbone interact. energy: -0.443 local terms energy: -194.590297 where: bonds (distance) C4'-P energy: -36.927 bonds (distance) P-C4' energy: -35.178 flat angles C4'-P-C4' energy: -37.671 flat angles P-C4'-P energy: -27.846 tors. eta vs tors. theta energy: -56.967 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: 4, replica: 3 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -676.807127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.807127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.807127 (E_RNA) where: Base-Base interactions energy: -478.102 where: short stacking energy: -198.724 Base-Backbone interact. energy: -0.205 local terms energy: -198.500781 where: bonds (distance) C4'-P energy: -32.009 bonds (distance) P-C4' energy: -41.110 flat angles C4'-P-C4' energy: -37.414 flat angles P-C4'-P energy: -24.476 tors. eta vs tors. theta energy: -63.492 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -687.957879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.957879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.640426 (E_RNA) where: Base-Base interactions energy: -482.251 where: short stacking energy: -204.126 Base-Backbone interact. energy: -0.044 local terms energy: -206.345354 where: bonds (distance) C4'-P energy: -35.491 bonds (distance) P-C4' energy: -38.424 flat angles C4'-P-C4' energy: -36.621 flat angles P-C4'-P energy: -33.322 tors. eta vs tors. theta energy: -62.488 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -641.674194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.674194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.031346 (E_RNA) where: Base-Base interactions energy: -448.245 where: short stacking energy: -190.051 Base-Backbone interact. energy: -0.659 local terms energy: -193.126729 where: bonds (distance) C4'-P energy: -33.324 bonds (distance) P-C4' energy: -32.021 flat angles C4'-P-C4' energy: -40.209 flat angles P-C4'-P energy: -29.859 tors. eta vs tors. theta energy: -57.713 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: 7, replica: 10 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -616.433296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.433296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.762916 (E_RNA) where: Base-Base interactions energy: -426.178 where: short stacking energy: -182.446 Base-Backbone interact. energy: -0.198 local terms energy: -190.386939 where: bonds (distance) C4'-P energy: -33.463 bonds (distance) P-C4' energy: -31.390 flat angles C4'-P-C4' energy: -42.550 flat angles P-C4'-P energy: -28.093 tors. eta vs tors. theta energy: -54.892 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: 5 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -603.570840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.570840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.852381 (E_RNA) where: Base-Base interactions energy: -434.355 where: short stacking energy: -175.387 Base-Backbone interact. energy: -0.249 local terms energy: -169.248024 where: bonds (distance) C4'-P energy: -22.749 bonds (distance) P-C4' energy: -35.802 flat angles C4'-P-C4' energy: -31.437 flat angles P-C4'-P energy: -23.336 tors. eta vs tors. theta energy: -55.924 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: 9 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -545.513895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.513895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.650975 (E_RNA) where: Base-Base interactions energy: -388.943 where: short stacking energy: -148.087 Base-Backbone interact. energy: -0.219 local terms energy: -156.488405 where: bonds (distance) C4'-P energy: -29.845 bonds (distance) P-C4' energy: -33.593 flat angles C4'-P-C4' energy: -32.130 flat angles P-C4'-P energy: -24.311 tors. eta vs tors. theta energy: -36.611 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: 10, replica: 6 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -551.918274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.918274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.461839 (E_RNA) where: Base-Base interactions energy: -395.641 where: short stacking energy: -166.154 Base-Backbone interact. energy: 0.308 local terms energy: -157.129164 where: bonds (distance) C4'-P energy: -28.078 bonds (distance) P-C4' energy: -31.749 flat angles C4'-P-C4' energy: -23.843 flat angles P-C4'-P energy: -25.613 tors. eta vs tors. theta energy: -47.846 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: 1, replica: 7 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -718.799750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.799750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.055943 (E_RNA) where: Base-Base interactions energy: -503.598 where: short stacking energy: -207.497 Base-Backbone interact. energy: -0.030 local terms energy: -215.428652 where: bonds (distance) C4'-P energy: -35.580 bonds (distance) P-C4' energy: -37.290 flat angles C4'-P-C4' energy: -43.398 flat angles P-C4'-P energy: -33.252 tors. eta vs tors. theta energy: -65.909 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -681.927442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.927442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.503127 (E_RNA) where: Base-Base interactions energy: -486.434 where: short stacking energy: -208.247 Base-Backbone interact. energy: -0.536 local terms energy: -195.533301 where: bonds (distance) C4'-P energy: -33.091 bonds (distance) P-C4' energy: -37.251 flat angles C4'-P-C4' energy: -43.037 flat angles P-C4'-P energy: -25.633 tors. eta vs tors. theta energy: -56.520 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -684.655163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.655163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.990925 (E_RNA) where: Base-Base interactions energy: -463.904 where: short stacking energy: -188.069 Base-Backbone interact. energy: -0.389 local terms energy: -220.697154 where: bonds (distance) C4'-P energy: -36.199 bonds (distance) P-C4' energy: -42.990 flat angles C4'-P-C4' energy: -47.701 flat angles P-C4'-P energy: -31.245 tors. eta vs tors. theta energy: -62.562 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: 4 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -675.878895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.878895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.231889 (E_RNA) where: Base-Base interactions energy: -468.586 where: short stacking energy: -198.549 Base-Backbone interact. energy: -0.232 local terms energy: -207.413327 where: bonds (distance) C4'-P energy: -40.254 bonds (distance) P-C4' energy: -36.078 flat angles C4'-P-C4' energy: -38.379 flat angles P-C4'-P energy: -29.677 tors. eta vs tors. theta energy: -63.026 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: 5, replica: 3 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -656.381056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.381056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.646834 (E_RNA) where: Base-Base interactions energy: -449.995 where: short stacking energy: -190.093 Base-Backbone interact. energy: -0.050 local terms energy: -206.601806 where: bonds (distance) C4'-P energy: -38.143 bonds (distance) P-C4' energy: -34.902 flat angles C4'-P-C4' energy: -41.279 flat angles P-C4'-P energy: -28.731 tors. eta vs tors. theta energy: -63.546 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: 6, replica: 10 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -622.313554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.313554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.313672 (E_RNA) where: Base-Base interactions energy: -436.317 where: short stacking energy: -176.632 Base-Backbone interact. energy: -0.686 local terms energy: -186.310273 where: bonds (distance) C4'-P energy: -34.156 bonds (distance) P-C4' energy: -30.165 flat angles C4'-P-C4' energy: -42.534 flat angles P-C4'-P energy: -22.543 tors. eta vs tors. theta energy: -56.911 Dist. restrs. and SS energy: 1.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -636.845650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.845650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.983893 (E_RNA) where: Base-Base interactions energy: -439.713 where: short stacking energy: -181.179 Base-Backbone interact. energy: -1.261 local terms energy: -199.009033 where: bonds (distance) C4'-P energy: -38.009 bonds (distance) P-C4' energy: -34.294 flat angles C4'-P-C4' energy: -39.486 flat angles P-C4'-P energy: -26.356 tors. eta vs tors. theta energy: -60.862 Dist. restrs. and SS energy: 3.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -588.057407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.057407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.573210 (E_RNA) where: Base-Base interactions energy: -423.606 where: short stacking energy: -170.127 Base-Backbone interact. energy: -0.386 local terms energy: -164.580751 where: bonds (distance) C4'-P energy: -34.523 bonds (distance) P-C4' energy: -23.299 flat angles C4'-P-C4' energy: -33.893 flat angles P-C4'-P energy: -21.859 tors. eta vs tors. theta energy: -51.007 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: 9 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -562.176358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.176358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.287079 (E_RNA) where: Base-Base interactions energy: -395.607 where: short stacking energy: -147.383 Base-Backbone interact. energy: -0.724 local terms energy: -165.956378 where: bonds (distance) C4'-P energy: -31.090 bonds (distance) P-C4' energy: -38.280 flat angles C4'-P-C4' energy: -32.168 flat angles P-C4'-P energy: -24.436 tors. eta vs tors. theta energy: -39.982 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -560.723724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.723724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.686248 (E_RNA) where: Base-Base interactions energy: -404.527 where: short stacking energy: -162.698 Base-Backbone interact. energy: -0.326 local terms energy: -156.833426 where: bonds (distance) C4'-P energy: -26.315 bonds (distance) P-C4' energy: -32.022 flat angles C4'-P-C4' energy: -32.346 flat angles P-C4'-P energy: -14.484 tors. eta vs tors. theta energy: -51.666 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: 1, replica: 8 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -708.201808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.201808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.471890 (E_RNA) where: Base-Base interactions energy: -480.040 where: short stacking energy: -204.858 Base-Backbone interact. energy: -0.373 local terms energy: -228.059257 where: bonds (distance) C4'-P energy: -43.848 bonds (distance) P-C4' energy: -43.006 flat angles C4'-P-C4' energy: -44.085 flat angles P-C4'-P energy: -29.977 tors. eta vs tors. theta energy: -67.143 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: 7 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -702.552024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.552024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.723659 (E_RNA) where: Base-Base interactions energy: -495.090 where: short stacking energy: -212.967 Base-Backbone interact. energy: -0.006 local terms energy: -207.627348 where: bonds (distance) C4'-P energy: -32.903 bonds (distance) P-C4' energy: -32.300 flat angles C4'-P-C4' energy: -43.650 flat angles P-C4'-P energy: -33.693 tors. eta vs tors. theta energy: -65.082 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: 4 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -686.552086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.552086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.764640 (E_RNA) where: Base-Base interactions energy: -473.482 where: short stacking energy: -200.182 Base-Backbone interact. energy: 0.853 local terms energy: -214.135323 where: bonds (distance) C4'-P energy: -41.011 bonds (distance) P-C4' energy: -33.789 flat angles C4'-P-C4' energy: -41.446 flat angles P-C4'-P energy: -32.365 tors. eta vs tors. theta energy: -65.524 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -676.285244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.285244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.435436 (E_RNA) where: Base-Base interactions energy: -474.801 where: short stacking energy: -206.637 Base-Backbone interact. energy: -0.023 local terms energy: -201.611613 where: bonds (distance) C4'-P energy: -30.348 bonds (distance) P-C4' energy: -35.756 flat angles C4'-P-C4' energy: -42.768 flat angles P-C4'-P energy: -29.436 tors. eta vs tors. theta energy: -63.303 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: 5, replica: 10 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -645.235239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.235239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.897649 (E_RNA) where: Base-Base interactions energy: -463.623 where: short stacking energy: -188.739 Base-Backbone interact. energy: -0.916 local terms energy: -181.358909 where: bonds (distance) C4'-P energy: -32.502 bonds (distance) P-C4' energy: -39.113 flat angles C4'-P-C4' energy: -34.966 flat angles P-C4'-P energy: -19.937 tors. eta vs tors. theta energy: -54.841 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: 3 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -664.535158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.535158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.173046 (E_RNA) where: Base-Base interactions energy: -470.433 where: short stacking energy: -198.633 Base-Backbone interact. energy: -0.129 local terms energy: -194.610893 where: bonds (distance) C4'-P energy: -34.521 bonds (distance) P-C4' energy: -28.041 flat angles C4'-P-C4' energy: -44.254 flat angles P-C4'-P energy: -25.766 tors. eta vs tors. theta energy: -62.029 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: 5 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -626.774728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.774728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.659159 (E_RNA) where: Base-Base interactions energy: -441.610 where: short stacking energy: -188.263 Base-Backbone interact. energy: -0.128 local terms energy: -185.921479 where: bonds (distance) C4'-P energy: -33.113 bonds (distance) P-C4' energy: -24.113 flat angles C4'-P-C4' energy: -38.793 flat angles P-C4'-P energy: -30.040 tors. eta vs tors. theta energy: -59.863 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: 2 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -630.025397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.025397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.726083 (E_RNA) where: Base-Base interactions energy: -444.850 where: short stacking energy: -185.893 Base-Backbone interact. energy: -0.286 local terms energy: -185.590114 where: bonds (distance) C4'-P energy: -33.447 bonds (distance) P-C4' energy: -30.465 flat angles C4'-P-C4' energy: -38.821 flat angles P-C4'-P energy: -27.009 tors. eta vs tors. theta energy: -55.849 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: 9, replica: 6 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -570.751773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.751773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.238283 (E_RNA) where: Base-Base interactions energy: -410.716 where: short stacking energy: -155.183 Base-Backbone interact. energy: -0.313 local terms energy: -160.209477 where: bonds (distance) C4'-P energy: -21.768 bonds (distance) P-C4' energy: -35.525 flat angles C4'-P-C4' energy: -36.694 flat angles P-C4'-P energy: -18.559 tors. eta vs tors. theta energy: -47.664 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: 286 Temperature: 1.350000 Total energy: -501.962821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.962821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.469910 (E_RNA) where: Base-Base interactions energy: -372.147 where: short stacking energy: -139.730 Base-Backbone interact. energy: 0.783 local terms energy: -131.105374 where: bonds (distance) C4'-P energy: -31.196 bonds (distance) P-C4' energy: -21.111 flat angles C4'-P-C4' energy: -36.345 flat angles P-C4'-P energy: -14.322 tors. eta vs tors. theta energy: -28.130 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: 1, replica: 8 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -695.295032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.295032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.474956 (E_RNA) where: Base-Base interactions energy: -478.179 where: short stacking energy: -201.187 Base-Backbone interact. energy: -0.540 local terms energy: -216.755751 where: bonds (distance) C4'-P energy: -37.121 bonds (distance) P-C4' energy: -41.326 flat angles C4'-P-C4' energy: -44.201 flat angles P-C4'-P energy: -30.903 tors. eta vs tors. theta energy: -63.205 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: 7 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -706.417655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.417655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.626413 (E_RNA) where: Base-Base interactions energy: -497.513 where: short stacking energy: -208.863 Base-Backbone interact. energy: -0.231 local terms energy: -208.881879 where: bonds (distance) C4'-P energy: -37.029 bonds (distance) P-C4' energy: -40.387 flat angles C4'-P-C4' energy: -38.993 flat angles P-C4'-P energy: -30.660 tors. eta vs tors. theta energy: -61.813 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: 3, replica: 4 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -686.098193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.098193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.269384 (E_RNA) where: Base-Base interactions energy: -492.446 where: short stacking energy: -195.041 Base-Backbone interact. energy: -0.262 local terms energy: -193.561858 where: bonds (distance) C4'-P energy: -29.185 bonds (distance) P-C4' energy: -37.699 flat angles C4'-P-C4' energy: -38.999 flat angles P-C4'-P energy: -28.822 tors. eta vs tors. theta energy: -58.856 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: 10 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -680.657325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.657325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.852810 (E_RNA) where: Base-Base interactions energy: -494.287 where: short stacking energy: -200.894 Base-Backbone interact. energy: -0.117 local terms energy: -186.448837 where: bonds (distance) C4'-P energy: -34.455 bonds (distance) P-C4' energy: -27.772 flat angles C4'-P-C4' energy: -40.182 flat angles P-C4'-P energy: -24.709 tors. eta vs tors. theta energy: -59.331 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: 287 Temperature: 1.100000 Total energy: -646.345746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.345746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.002892 (E_RNA) where: Base-Base interactions energy: -456.387 where: short stacking energy: -187.470 Base-Backbone interact. energy: -0.317 local terms energy: -190.299111 where: bonds (distance) C4'-P energy: -32.525 bonds (distance) P-C4' energy: -31.567 flat angles C4'-P-C4' energy: -42.011 flat angles P-C4'-P energy: -22.783 tors. eta vs tors. theta energy: -61.413 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: 6, replica: 5 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -631.493313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.493313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.017599 (E_RNA) where: Base-Base interactions energy: -448.357 where: short stacking energy: -185.462 Base-Backbone interact. energy: -0.465 local terms energy: -183.195401 where: bonds (distance) C4'-P energy: -35.389 bonds (distance) P-C4' energy: -34.044 flat angles C4'-P-C4' energy: -30.017 flat angles P-C4'-P energy: -25.058 tors. eta vs tors. theta energy: -58.688 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -631.589547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.589547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.017203 (E_RNA) where: Base-Base interactions energy: -451.987 where: short stacking energy: -181.161 Base-Backbone interact. energy: 0.493 local terms energy: -180.522486 where: bonds (distance) C4'-P energy: -29.645 bonds (distance) P-C4' energy: -29.706 flat angles C4'-P-C4' energy: -37.595 flat angles P-C4'-P energy: -28.325 tors. eta vs tors. theta energy: -55.251 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: 2 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -618.360586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.360586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.962482 (E_RNA) where: Base-Base interactions energy: -430.721 where: short stacking energy: -175.811 Base-Backbone interact. energy: -0.120 local terms energy: -188.121184 where: bonds (distance) C4'-P energy: -32.106 bonds (distance) P-C4' energy: -34.648 flat angles C4'-P-C4' energy: -41.261 flat angles P-C4'-P energy: -21.921 tors. eta vs tors. theta energy: -58.185 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: 9, replica: 6 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -554.729247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.729247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.621793 (E_RNA) where: Base-Base interactions energy: -406.212 where: short stacking energy: -167.897 Base-Backbone interact. energy: -0.243 local terms energy: -149.166623 where: bonds (distance) C4'-P energy: -23.357 bonds (distance) P-C4' energy: -26.696 flat angles C4'-P-C4' energy: -36.143 flat angles P-C4'-P energy: -19.942 tors. eta vs tors. theta energy: -43.029 Dist. restrs. and SS energy: 0.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -524.785193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.785193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.623305 (E_RNA) where: Base-Base interactions energy: -369.998 where: short stacking energy: -137.985 Base-Backbone interact. energy: -0.278 local terms energy: -155.347129 where: bonds (distance) C4'-P energy: -24.703 bonds (distance) P-C4' energy: -34.644 flat angles C4'-P-C4' energy: -37.513 flat angles P-C4'-P energy: -27.381 tors. eta vs tors. theta energy: -31.106 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: 1, replica: 7 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -704.512120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.512120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.893156 (E_RNA) where: Base-Base interactions energy: -490.486 where: short stacking energy: -211.674 Base-Backbone interact. energy: -0.002 local terms energy: -214.405629 where: bonds (distance) C4'-P energy: -34.585 bonds (distance) P-C4' energy: -37.785 flat angles C4'-P-C4' energy: -44.132 flat angles P-C4'-P energy: -34.068 tors. eta vs tors. theta energy: -63.837 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -695.561759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.561759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.590581 (E_RNA) where: Base-Base interactions energy: -483.365 where: short stacking energy: -206.646 Base-Backbone interact. energy: -0.001 local terms energy: -212.225141 where: bonds (distance) C4'-P energy: -36.446 bonds (distance) P-C4' energy: -33.140 flat angles C4'-P-C4' energy: -48.910 flat angles P-C4'-P energy: -30.258 tors. eta vs tors. theta energy: -63.471 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: 10 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -691.019313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.019313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.490398 (E_RNA) where: Base-Base interactions energy: -485.369 where: short stacking energy: -207.411 Base-Backbone interact. energy: -0.109 local terms energy: -206.012471 where: bonds (distance) C4'-P energy: -33.087 bonds (distance) P-C4' energy: -30.161 flat angles C4'-P-C4' energy: -46.835 flat angles P-C4'-P energy: -31.779 tors. eta vs tors. theta energy: -64.151 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: 4, replica: 4 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -662.311496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.311496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.736365 (E_RNA) where: Base-Base interactions energy: -473.620 where: short stacking energy: -187.767 Base-Backbone interact. energy: -0.018 local terms energy: -189.098827 where: bonds (distance) C4'-P energy: -25.399 bonds (distance) P-C4' energy: -35.032 flat angles C4'-P-C4' energy: -40.044 flat angles P-C4'-P energy: -31.520 tors. eta vs tors. theta energy: -57.104 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -643.791591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.791591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.061352 (E_RNA) where: Base-Base interactions energy: -453.898 where: short stacking energy: -189.224 Base-Backbone interact. energy: -0.007 local terms energy: -190.155642 where: bonds (distance) C4'-P energy: -33.867 bonds (distance) P-C4' energy: -38.559 flat angles C4'-P-C4' energy: -39.163 flat angles P-C4'-P energy: -23.100 tors. eta vs tors. theta energy: -55.467 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: 5 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -639.046147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.046147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.787154 (E_RNA) where: Base-Base interactions energy: -451.086 where: short stacking energy: -186.229 Base-Backbone interact. energy: 0.481 local terms energy: -190.181762 where: bonds (distance) C4'-P energy: -34.366 bonds (distance) P-C4' energy: -33.424 flat angles C4'-P-C4' energy: -38.879 flat angles P-C4'-P energy: -21.325 tors. eta vs tors. theta energy: -62.188 Dist. restrs. and SS energy: 1.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -644.484086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.484086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.735254 (E_RNA) where: Base-Base interactions energy: -456.561 where: short stacking energy: -195.951 Base-Backbone interact. energy: -0.014 local terms energy: -188.159948 where: bonds (distance) C4'-P energy: -23.850 bonds (distance) P-C4' energy: -26.100 flat angles C4'-P-C4' energy: -41.365 flat angles P-C4'-P energy: -32.917 tors. eta vs tors. theta energy: -63.929 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: 2 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -614.727814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.727814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.918165 (E_RNA) where: Base-Base interactions energy: -446.549 where: short stacking energy: -180.152 Base-Backbone interact. energy: -0.238 local terms energy: -169.131097 where: bonds (distance) C4'-P energy: -27.978 bonds (distance) P-C4' energy: -30.829 flat angles C4'-P-C4' energy: -37.051 flat angles P-C4'-P energy: -18.513 tors. eta vs tors. theta energy: -54.760 Dist. restrs. and SS energy: 1.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -549.301256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.301256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.649419 (E_RNA) where: Base-Base interactions energy: -397.191 where: short stacking energy: -152.965 Base-Backbone interact. energy: -0.975 local terms energy: -151.483714 where: bonds (distance) C4'-P energy: -33.363 bonds (distance) P-C4' energy: -28.883 flat angles C4'-P-C4' energy: -33.986 flat angles P-C4'-P energy: -15.918 tors. eta vs tors. theta energy: -39.334 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: 6 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -554.747905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.747905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.900386 (E_RNA) where: Base-Base interactions energy: -398.492 where: short stacking energy: -164.383 Base-Backbone interact. energy: 0.130 local terms energy: -157.538611 where: bonds (distance) C4'-P energy: -18.564 bonds (distance) P-C4' energy: -28.473 flat angles C4'-P-C4' energy: -34.001 flat angles P-C4'-P energy: -30.231 tors. eta vs tors. theta energy: -46.269 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: 1, replica: 7 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -702.792465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.792465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.279424 (E_RNA) where: Base-Base interactions energy: -483.735 where: short stacking energy: -207.451 Base-Backbone interact. energy: -0.317 local terms energy: -219.227555 where: bonds (distance) C4'-P energy: -39.299 bonds (distance) P-C4' energy: -35.475 flat angles C4'-P-C4' energy: -45.974 flat angles P-C4'-P energy: -34.081 tors. eta vs tors. theta energy: -64.399 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: 2, replica: 8 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -696.994125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.994125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.368337 (E_RNA) where: Base-Base interactions energy: -488.992 where: short stacking energy: -197.865 Base-Backbone interact. energy: -0.002 local terms energy: -208.374926 where: bonds (distance) C4'-P energy: -38.106 bonds (distance) P-C4' energy: -35.506 flat angles C4'-P-C4' energy: -43.490 flat angles P-C4'-P energy: -28.786 tors. eta vs tors. theta energy: -62.487 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: 289 Temperature: 1.000000 Total energy: -688.905889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.905889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.254489 (E_RNA) where: Base-Base interactions energy: -486.822 where: short stacking energy: -197.948 Base-Backbone interact. energy: -0.002 local terms energy: -202.430879 where: bonds (distance) C4'-P energy: -39.462 bonds (distance) P-C4' energy: -35.616 flat angles C4'-P-C4' energy: -38.216 flat angles P-C4'-P energy: -26.482 tors. eta vs tors. theta energy: -62.655 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -658.679931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.679931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.176185 (E_RNA) where: Base-Base interactions energy: -478.209 where: short stacking energy: -188.346 Base-Backbone interact. energy: 2.304 local terms energy: -183.271461 where: bonds (distance) C4'-P energy: -31.876 bonds (distance) P-C4' energy: -34.317 flat angles C4'-P-C4' energy: -40.203 flat angles P-C4'-P energy: -23.287 tors. eta vs tors. theta energy: -53.589 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: 4 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -644.414959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.414959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.846417 (E_RNA) where: Base-Base interactions energy: -457.841 where: short stacking energy: -185.360 Base-Backbone interact. energy: -0.010 local terms energy: -186.994680 where: bonds (distance) C4'-P energy: -33.726 bonds (distance) P-C4' energy: -34.240 flat angles C4'-P-C4' energy: -37.763 flat angles P-C4'-P energy: -20.495 tors. eta vs tors. theta energy: -60.770 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -649.443772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.443772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.578424 (E_RNA) where: Base-Base interactions energy: -468.269 where: short stacking energy: -205.435 Base-Backbone interact. energy: -0.050 local terms energy: -181.259294 where: bonds (distance) C4'-P energy: -29.608 bonds (distance) P-C4' energy: -26.899 flat angles C4'-P-C4' energy: -41.664 flat angles P-C4'-P energy: -25.373 tors. eta vs tors. theta energy: -57.715 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: 7, replica: 5 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -630.472473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.472473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.908048 (E_RNA) where: Base-Base interactions energy: -451.525 where: short stacking energy: -192.404 Base-Backbone interact. energy: -0.161 local terms energy: -179.222790 where: bonds (distance) C4'-P energy: -36.648 bonds (distance) P-C4' energy: -28.013 flat angles C4'-P-C4' energy: -32.930 flat angles P-C4'-P energy: -23.849 tors. eta vs tors. theta energy: -57.782 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -580.996755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.996755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.492469 (E_RNA) where: Base-Base interactions energy: -410.362 where: short stacking energy: -165.077 Base-Backbone interact. energy: -0.266 local terms energy: -170.864064 where: bonds (distance) C4'-P energy: -31.784 bonds (distance) P-C4' energy: -31.852 flat angles C4'-P-C4' energy: -37.828 flat angles P-C4'-P energy: -19.276 tors. eta vs tors. theta energy: -50.124 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -610.714294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.714294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.947442 (E_RNA) where: Base-Base interactions energy: -432.226 where: short stacking energy: -173.790 Base-Backbone interact. energy: -0.125 local terms energy: -178.596945 where: bonds (distance) C4'-P energy: -29.608 bonds (distance) P-C4' energy: -37.223 flat angles C4'-P-C4' energy: -33.186 flat angles P-C4'-P energy: -25.563 tors. eta vs tors. theta energy: -53.017 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: 10, replica: 6 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -553.888634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.888634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.255528 (E_RNA) where: Base-Base interactions energy: -395.023 where: short stacking energy: -157.395 Base-Backbone interact. energy: -0.368 local terms energy: -158.864138 where: bonds (distance) C4'-P energy: -35.549 bonds (distance) P-C4' energy: -30.230 flat angles C4'-P-C4' energy: -33.455 flat angles P-C4'-P energy: -15.314 tors. eta vs tors. theta energy: -44.316 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: 290 Temperature: 0.900000 Total energy: -711.837733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.837733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.916173 (E_RNA) where: Base-Base interactions energy: -497.229 where: short stacking energy: -213.828 Base-Backbone interact. energy: -0.210 local terms energy: -214.477256 where: bonds (distance) C4'-P energy: -40.682 bonds (distance) P-C4' energy: -38.086 flat angles C4'-P-C4' energy: -40.623 flat angles P-C4'-P energy: -31.439 tors. eta vs tors. theta energy: -63.647 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -693.915944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.915944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.021707 (E_RNA) where: Base-Base interactions energy: -485.438 where: short stacking energy: -208.320 Base-Backbone interact. energy: -0.018 local terms energy: -208.565706 where: bonds (distance) C4'-P energy: -33.293 bonds (distance) P-C4' energy: -40.269 flat angles C4'-P-C4' energy: -37.179 flat angles P-C4'-P energy: -33.503 tors. eta vs tors. theta energy: -64.322 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: 3, replica: 1 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -677.908766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.908766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.493091 (E_RNA) where: Base-Base interactions energy: -472.691 where: short stacking energy: -202.866 Base-Backbone interact. energy: -0.054 local terms energy: -205.747739 where: bonds (distance) C4'-P energy: -36.708 bonds (distance) P-C4' energy: -34.486 flat angles C4'-P-C4' energy: -42.315 flat angles P-C4'-P energy: -33.847 tors. eta vs tors. theta energy: -58.391 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -671.407139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.407139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.302195 (E_RNA) where: Base-Base interactions energy: -477.512 where: short stacking energy: -204.086 Base-Backbone interact. energy: -0.121 local terms energy: -194.669158 where: bonds (distance) C4'-P energy: -33.751 bonds (distance) P-C4' energy: -29.328 flat angles C4'-P-C4' energy: -42.231 flat angles P-C4'-P energy: -25.152 tors. eta vs tors. theta energy: -64.208 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: 5, replica: 4 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -665.639057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.639057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.119313 (E_RNA) where: Base-Base interactions energy: -463.128 where: short stacking energy: -184.971 Base-Backbone interact. energy: -0.006 local terms energy: -202.985407 where: bonds (distance) C4'-P energy: -30.692 bonds (distance) P-C4' energy: -42.099 flat angles C4'-P-C4' energy: -43.147 flat angles P-C4'-P energy: -29.286 tors. eta vs tors. theta energy: -57.761 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: 6, replica: 3 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -659.549409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.549409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.205942 (E_RNA) where: Base-Base interactions energy: -472.448 where: short stacking energy: -201.613 Base-Backbone interact. energy: 0.025 local terms energy: -187.783286 where: bonds (distance) C4'-P energy: -32.481 bonds (distance) P-C4' energy: -31.577 flat angles C4'-P-C4' energy: -38.471 flat angles P-C4'-P energy: -29.567 tors. eta vs tors. theta energy: -55.689 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: 7, replica: 5 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -635.453297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.453297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.208102 (E_RNA) where: Base-Base interactions energy: -440.745 where: short stacking energy: -180.915 Base-Backbone interact. energy: -0.433 local terms energy: -195.029821 where: bonds (distance) C4'-P energy: -28.422 bonds (distance) P-C4' energy: -35.529 flat angles C4'-P-C4' energy: -41.483 flat angles P-C4'-P energy: -30.621 tors. eta vs tors. theta energy: -58.974 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: 8, replica: 9 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -552.619283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.619283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.604750 (E_RNA) where: Base-Base interactions energy: -402.925 where: short stacking energy: -152.725 Base-Backbone interact. energy: 0.971 local terms energy: -151.650506 where: bonds (distance) C4'-P energy: -22.594 bonds (distance) P-C4' energy: -28.856 flat angles C4'-P-C4' energy: -33.419 flat angles P-C4'-P energy: -21.815 tors. eta vs tors. theta energy: -44.966 Dist. restrs. and SS energy: 0.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -568.121652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.121652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.414996 (E_RNA) where: Base-Base interactions energy: -415.277 where: short stacking energy: -166.922 Base-Backbone interact. energy: 0.832 local terms energy: -153.969478 where: bonds (distance) C4'-P energy: -21.913 bonds (distance) P-C4' energy: -22.676 flat angles C4'-P-C4' energy: -40.346 flat angles P-C4'-P energy: -24.399 tors. eta vs tors. theta energy: -44.635 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: 2 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -582.268582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.268582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.095992 (E_RNA) where: Base-Base interactions energy: -402.201 where: short stacking energy: -171.117 Base-Backbone interact. energy: -0.594 local terms energy: -180.300612 where: bonds (distance) C4'-P energy: -23.800 bonds (distance) P-C4' energy: -35.072 flat angles C4'-P-C4' energy: -36.233 flat angles P-C4'-P energy: -29.618 tors. eta vs tors. theta energy: -55.579 Dist. restrs. and SS energy: 0.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -717.164811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.164811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.273248 (E_RNA) where: Base-Base interactions energy: -496.411 where: short stacking energy: -209.971 Base-Backbone interact. energy: -0.662 local terms energy: -220.199775 where: bonds (distance) C4'-P energy: -40.454 bonds (distance) P-C4' energy: -37.233 flat angles C4'-P-C4' energy: -44.594 flat angles P-C4'-P energy: -34.882 tors. eta vs tors. theta energy: -63.037 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: 1 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -694.050651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.050651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.243175 (E_RNA) where: Base-Base interactions energy: -491.567 where: short stacking energy: -198.381 Base-Backbone interact. energy: -0.104 local terms energy: -202.571643 where: bonds (distance) C4'-P energy: -38.172 bonds (distance) P-C4' energy: -39.455 flat angles C4'-P-C4' energy: -39.510 flat angles P-C4'-P energy: -21.258 tors. eta vs tors. theta energy: -64.177 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: 7 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -678.003242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.003242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.326231 (E_RNA) where: Base-Base interactions energy: -473.904 where: short stacking energy: -185.393 Base-Backbone interact. energy: -0.048 local terms energy: -204.374009 where: bonds (distance) C4'-P energy: -34.566 bonds (distance) P-C4' energy: -39.283 flat angles C4'-P-C4' energy: -39.820 flat angles P-C4'-P energy: -27.887 tors. eta vs tors. theta energy: -62.818 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -664.187137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.187137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.448047 (E_RNA) where: Base-Base interactions energy: -462.972 where: short stacking energy: -195.062 Base-Backbone interact. energy: -0.131 local terms energy: -201.345399 where: bonds (distance) C4'-P energy: -35.194 bonds (distance) P-C4' energy: -37.093 flat angles C4'-P-C4' energy: -38.546 flat angles P-C4'-P energy: -26.326 tors. eta vs tors. theta energy: -64.188 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: 10 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -664.699848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.699848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.904539 (E_RNA) where: Base-Base interactions energy: -466.448 where: short stacking energy: -190.693 Base-Backbone interact. energy: -0.114 local terms energy: -198.342456 where: bonds (distance) C4'-P energy: -37.594 bonds (distance) P-C4' energy: -37.302 flat angles C4'-P-C4' energy: -39.704 flat angles P-C4'-P energy: -24.201 tors. eta vs tors. theta energy: -59.541 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -646.901742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.901742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.356873 (E_RNA) where: Base-Base interactions energy: -458.173 where: short stacking energy: -185.356 Base-Backbone interact. energy: 1.095 local terms energy: -190.279272 where: bonds (distance) C4'-P energy: -30.687 bonds (distance) P-C4' energy: -39.315 flat angles C4'-P-C4' energy: -40.181 flat angles P-C4'-P energy: -22.442 tors. eta vs tors. theta energy: -57.655 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -633.784185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.784185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.291794 (E_RNA) where: Base-Base interactions energy: -435.570 where: short stacking energy: -166.382 Base-Backbone interact. energy: -0.050 local terms energy: -198.672645 where: bonds (distance) C4'-P energy: -30.312 bonds (distance) P-C4' energy: -31.216 flat angles C4'-P-C4' energy: -44.029 flat angles P-C4'-P energy: -34.689 tors. eta vs tors. theta energy: -58.426 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: 291 Temperature: 1.250000 Total energy: -582.971742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.971742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.434640 (E_RNA) where: Base-Base interactions energy: -411.309 where: short stacking energy: -163.986 Base-Backbone interact. energy: -0.191 local terms energy: -171.933893 where: bonds (distance) C4'-P energy: -33.697 bonds (distance) P-C4' energy: -30.864 flat angles C4'-P-C4' energy: -36.197 flat angles P-C4'-P energy: -24.622 tors. eta vs tors. theta energy: -46.553 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: 9 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -555.072099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.072099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.367739 (E_RNA) where: Base-Base interactions energy: -396.192 where: short stacking energy: -156.858 Base-Backbone interact. energy: -0.056 local terms energy: -160.119552 where: bonds (distance) C4'-P energy: -34.522 bonds (distance) P-C4' energy: -18.173 flat angles C4'-P-C4' energy: -38.734 flat angles P-C4'-P energy: -20.203 tors. eta vs tors. theta energy: -48.488 Dist. restrs. and SS energy: 1.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -581.161655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.161655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.426653 (E_RNA) where: Base-Base interactions energy: -416.473 where: short stacking energy: -168.997 Base-Backbone interact. energy: -0.092 local terms energy: -164.861497 where: bonds (distance) C4'-P energy: -36.114 bonds (distance) P-C4' energy: -16.897 flat angles C4'-P-C4' energy: -35.902 flat angles P-C4'-P energy: -24.130 tors. eta vs tors. theta energy: -51.818 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: 1, replica: 8 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -702.437385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.437385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.759554 (E_RNA) where: Base-Base interactions energy: -493.851 where: short stacking energy: -207.096 Base-Backbone interact. energy: -0.120 local terms energy: -208.788688 where: bonds (distance) C4'-P energy: -34.569 bonds (distance) P-C4' energy: -38.082 flat angles C4'-P-C4' energy: -43.273 flat angles P-C4'-P energy: -22.704 tors. eta vs tors. theta energy: -70.160 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: 2, replica: 1 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -697.503463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.503463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.374733 (E_RNA) where: Base-Base interactions energy: -494.185 where: short stacking energy: -196.360 Base-Backbone interact. energy: -0.229 local terms energy: -203.960644 where: bonds (distance) C4'-P energy: -32.415 bonds (distance) P-C4' energy: -38.366 flat angles C4'-P-C4' energy: -38.872 flat angles P-C4'-P energy: -32.117 tors. eta vs tors. theta energy: -62.191 Dist. restrs. and SS energy: 0.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -688.133232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.133232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.583791 (E_RNA) where: Base-Base interactions energy: -483.625 where: short stacking energy: -199.403 Base-Backbone interact. energy: -0.015 local terms energy: -204.943840 where: bonds (distance) C4'-P energy: -36.411 bonds (distance) P-C4' energy: -32.450 flat angles C4'-P-C4' energy: -44.581 flat angles P-C4'-P energy: -26.698 tors. eta vs tors. theta energy: -64.805 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: 7 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -669.086320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.086320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.673890 (E_RNA) where: Base-Base interactions energy: -465.406 where: short stacking energy: -195.350 Base-Backbone interact. energy: 0.537 local terms energy: -204.804639 where: bonds (distance) C4'-P energy: -33.029 bonds (distance) P-C4' energy: -39.843 flat angles C4'-P-C4' energy: -39.106 flat angles P-C4'-P energy: -32.732 tors. eta vs tors. theta energy: -60.094 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -652.449588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.449588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.993770 (E_RNA) where: Base-Base interactions energy: -474.252 where: short stacking energy: -196.455 Base-Backbone interact. energy: 0.200 local terms energy: -178.941689 where: bonds (distance) C4'-P energy: -26.017 bonds (distance) P-C4' energy: -34.796 flat angles C4'-P-C4' energy: -39.614 flat angles P-C4'-P energy: -22.341 tors. eta vs tors. theta energy: -56.174 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: 6, replica: 10 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -644.635200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.635200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.485493 (E_RNA) where: Base-Base interactions energy: -449.256 where: short stacking energy: -182.123 Base-Backbone interact. energy: -0.811 local terms energy: -195.418363 where: bonds (distance) C4'-P energy: -36.319 bonds (distance) P-C4' energy: -34.065 flat angles C4'-P-C4' energy: -41.986 flat angles P-C4'-P energy: -27.262 tors. eta vs tors. theta energy: -55.787 Dist. restrs. and SS energy: 0.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -640.775634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.775634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.273014 (E_RNA) where: Base-Base interactions energy: -455.409 where: short stacking energy: -198.857 Base-Backbone interact. energy: -0.898 local terms energy: -184.965700 where: bonds (distance) C4'-P energy: -29.478 bonds (distance) P-C4' energy: -28.683 flat angles C4'-P-C4' energy: -39.022 flat angles P-C4'-P energy: -27.767 tors. eta vs tors. theta energy: -60.016 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: 8, replica: 6 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -602.016248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.016248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.229065 (E_RNA) where: Base-Base interactions energy: -422.347 where: short stacking energy: -160.498 Base-Backbone interact. energy: -0.076 local terms energy: -179.805672 where: bonds (distance) C4'-P energy: -35.605 bonds (distance) P-C4' energy: -25.854 flat angles C4'-P-C4' energy: -37.090 flat angles P-C4'-P energy: -31.440 tors. eta vs tors. theta energy: -49.816 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: 9, replica: 9 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -588.374064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.374064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.993417 (E_RNA) where: Base-Base interactions energy: -417.850 where: short stacking energy: -174.032 Base-Backbone interact. energy: -0.019 local terms energy: -171.124918 where: bonds (distance) C4'-P energy: -27.854 bonds (distance) P-C4' energy: -31.590 flat angles C4'-P-C4' energy: -33.091 flat angles P-C4'-P energy: -21.701 tors. eta vs tors. theta energy: -56.888 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: 10, replica: 2 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -559.531887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.531887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.742863 (E_RNA) where: Base-Base interactions energy: -391.581 where: short stacking energy: -157.702 Base-Backbone interact. energy: -0.496 local terms energy: -167.666453 where: bonds (distance) C4'-P energy: -35.253 bonds (distance) P-C4' energy: -26.873 flat angles C4'-P-C4' energy: -33.167 flat angles P-C4'-P energy: -24.048 tors. eta vs tors. theta energy: -48.326 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: 1, replica: 8 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -702.552694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.552694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.797470 (E_RNA) where: Base-Base interactions energy: -498.483 where: short stacking energy: -208.239 Base-Backbone interact. energy: -0.374 local terms energy: -203.940952 where: bonds (distance) C4'-P energy: -34.393 bonds (distance) P-C4' energy: -33.649 flat angles C4'-P-C4' energy: -41.891 flat angles P-C4'-P energy: -32.742 tors. eta vs tors. theta energy: -61.267 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: 4 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -691.505526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.505526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.333893 (E_RNA) where: Base-Base interactions energy: -489.700 where: short stacking energy: -201.538 Base-Backbone interact. energy: -0.683 local terms energy: -201.950347 where: bonds (distance) C4'-P energy: -33.208 bonds (distance) P-C4' energy: -38.914 flat angles C4'-P-C4' energy: -42.312 flat angles P-C4'-P energy: -30.926 tors. eta vs tors. theta energy: -56.591 Dist. restrs. and SS energy: 0.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -684.770780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.770780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.044550 (E_RNA) where: Base-Base interactions energy: -474.372 where: short stacking energy: -198.390 Base-Backbone interact. energy: -0.104 local terms energy: -210.568114 where: bonds (distance) C4'-P energy: -35.298 bonds (distance) P-C4' energy: -43.767 flat angles C4'-P-C4' energy: -41.754 flat angles P-C4'-P energy: -28.562 tors. eta vs tors. theta energy: -61.187 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: 7 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -670.767956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.767956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.810161 (E_RNA) where: Base-Base interactions energy: -470.780 where: short stacking energy: -189.384 Base-Backbone interact. energy: -0.876 local terms energy: -200.153341 where: bonds (distance) C4'-P energy: -33.202 bonds (distance) P-C4' energy: -35.308 flat angles C4'-P-C4' energy: -40.632 flat angles P-C4'-P energy: -28.887 tors. eta vs tors. theta energy: -62.124 Dist. restrs. and SS energy: 1.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -656.590415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.590415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.172415 (E_RNA) where: Base-Base interactions energy: -460.136 where: short stacking energy: -189.735 Base-Backbone interact. energy: -2.359 local terms energy: -194.677450 where: bonds (distance) C4'-P energy: -33.410 bonds (distance) P-C4' energy: -29.226 flat angles C4'-P-C4' energy: -41.875 flat angles P-C4'-P energy: -26.791 tors. eta vs tors. theta energy: -63.376 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: 3 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -644.328464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.328464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.800039 (E_RNA) where: Base-Base interactions energy: -461.326 where: short stacking energy: -198.449 Base-Backbone interact. energy: -0.105 local terms energy: -183.368735 where: bonds (distance) C4'-P energy: -28.982 bonds (distance) P-C4' energy: -37.638 flat angles C4'-P-C4' energy: -35.144 flat angles P-C4'-P energy: -22.689 tors. eta vs tors. theta energy: -58.916 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: 10 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -616.900672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.900672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.583380 (E_RNA) where: Base-Base interactions energy: -445.521 where: short stacking energy: -182.911 Base-Backbone interact. energy: 0.520 local terms energy: -172.582540 where: bonds (distance) C4'-P energy: -26.906 bonds (distance) P-C4' energy: -30.961 flat angles C4'-P-C4' energy: -41.146 flat angles P-C4'-P energy: -22.102 tors. eta vs tors. theta energy: -51.468 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -608.495196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.495196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.967133 (E_RNA) where: Base-Base interactions energy: -440.661 where: short stacking energy: -179.004 Base-Backbone interact. energy: -0.305 local terms energy: -168.000792 where: bonds (distance) C4'-P energy: -25.112 bonds (distance) P-C4' energy: -33.906 flat angles C4'-P-C4' energy: -38.983 flat angles P-C4'-P energy: -19.206 tors. eta vs tors. theta energy: -50.794 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -600.018718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.018718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.343729 (E_RNA) where: Base-Base interactions energy: -420.407 where: short stacking energy: -160.716 Base-Backbone interact. energy: -0.090 local terms energy: -179.845882 where: bonds (distance) C4'-P energy: -36.052 bonds (distance) P-C4' energy: -39.613 flat angles C4'-P-C4' energy: -33.303 flat angles P-C4'-P energy: -20.484 tors. eta vs tors. theta energy: -50.394 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: 10, replica: 2 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -565.797539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.797539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.366196 (E_RNA) where: Base-Base interactions energy: -395.093 where: short stacking energy: -155.738 Base-Backbone interact. energy: -0.253 local terms energy: -171.020524 where: bonds (distance) C4'-P energy: -25.627 bonds (distance) P-C4' energy: -33.664 flat angles C4'-P-C4' energy: -32.029 flat angles P-C4'-P energy: -27.064 tors. eta vs tors. theta energy: -52.636 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: 1, replica: 8 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -708.824866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.824866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.678206 (E_RNA) where: Base-Base interactions energy: -509.350 where: short stacking energy: -199.395 Base-Backbone interact. energy: -0.675 local terms energy: -199.653452 where: bonds (distance) C4'-P energy: -28.389 bonds (distance) P-C4' energy: -39.151 flat angles C4'-P-C4' energy: -41.337 flat angles P-C4'-P energy: -28.618 tors. eta vs tors. theta energy: -62.158 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: 2, replica: 4 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -682.269192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.269192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.823679 (E_RNA) where: Base-Base interactions energy: -481.175 where: short stacking energy: -198.468 Base-Backbone interact. energy: -0.332 local terms energy: -201.316742 where: bonds (distance) C4'-P energy: -39.922 bonds (distance) P-C4' energy: -31.857 flat angles C4'-P-C4' energy: -42.132 flat angles P-C4'-P energy: -31.230 tors. eta vs tors. theta energy: -56.176 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: 294 Temperature: 1.000000 Total energy: -675.946324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.946324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.688047 (E_RNA) where: Base-Base interactions energy: -471.561 where: short stacking energy: -199.197 Base-Backbone interact. energy: -0.035 local terms energy: -205.091748 where: bonds (distance) C4'-P energy: -30.415 bonds (distance) P-C4' energy: -38.826 flat angles C4'-P-C4' energy: -42.112 flat angles P-C4'-P energy: -28.475 tors. eta vs tors. theta energy: -65.264 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: 294 Temperature: 1.050000 Total energy: -677.723003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.723003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.378492 (E_RNA) where: Base-Base interactions energy: -460.910 where: short stacking energy: -187.691 Base-Backbone interact. energy: -0.406 local terms energy: -217.062390 where: bonds (distance) C4'-P energy: -29.901 bonds (distance) P-C4' energy: -40.752 flat angles C4'-P-C4' energy: -48.909 flat angles P-C4'-P energy: -30.336 tors. eta vs tors. theta energy: -67.165 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -662.479620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.479620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.886009 (E_RNA) where: Base-Base interactions energy: -468.203 where: short stacking energy: -192.677 Base-Backbone interact. energy: -0.008 local terms energy: -194.675348 where: bonds (distance) C4'-P energy: -31.916 bonds (distance) P-C4' energy: -33.069 flat angles C4'-P-C4' energy: -39.974 flat angles P-C4'-P energy: -30.781 tors. eta vs tors. theta energy: -58.935 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -641.871489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.871489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.351620 (E_RNA) where: Base-Base interactions energy: -450.268 where: short stacking energy: -176.246 Base-Backbone interact. energy: -0.551 local terms energy: -191.532597 where: bonds (distance) C4'-P energy: -32.547 bonds (distance) P-C4' energy: -36.298 flat angles C4'-P-C4' energy: -38.049 flat angles P-C4'-P energy: -26.445 tors. eta vs tors. theta energy: -58.193 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: 7, replica: 9 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -620.609904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.609904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.222545 (E_RNA) where: Base-Base interactions energy: -438.591 where: short stacking energy: -179.066 Base-Backbone interact. energy: -0.417 local terms energy: -182.214289 where: bonds (distance) C4'-P energy: -27.746 bonds (distance) P-C4' energy: -26.747 flat angles C4'-P-C4' energy: -40.468 flat angles P-C4'-P energy: -27.610 tors. eta vs tors. theta energy: -59.643 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -623.502162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.502162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.072723 (E_RNA) where: Base-Base interactions energy: -438.626 where: short stacking energy: -181.711 Base-Backbone interact. energy: -0.250 local terms energy: -185.196293 where: bonds (distance) C4'-P energy: -31.438 bonds (distance) P-C4' energy: -37.661 flat angles C4'-P-C4' energy: -37.888 flat angles P-C4'-P energy: -27.683 tors. eta vs tors. theta energy: -50.527 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: 9, replica: 2 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -606.795723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.795723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.140680 (E_RNA) where: Base-Base interactions energy: -437.283 where: short stacking energy: -178.363 Base-Backbone interact. energy: 0.519 local terms energy: -170.376723 where: bonds (distance) C4'-P energy: -30.179 bonds (distance) P-C4' energy: -22.064 flat angles C4'-P-C4' energy: -30.366 flat angles P-C4'-P energy: -28.759 tors. eta vs tors. theta energy: -59.008 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: 6 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -587.483298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.483298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.665542 (E_RNA) where: Base-Base interactions energy: -417.517 where: short stacking energy: -158.187 Base-Backbone interact. energy: -0.245 local terms energy: -171.902948 where: bonds (distance) C4'-P energy: -35.160 bonds (distance) P-C4' energy: -27.631 flat angles C4'-P-C4' energy: -33.369 flat angles P-C4'-P energy: -21.658 tors. eta vs tors. theta energy: -54.084 Dist. restrs. and SS energy: 2.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -715.131219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.131219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.504245 (E_RNA) where: Base-Base interactions energy: -494.342 where: short stacking energy: -210.900 Base-Backbone interact. energy: -0.639 local terms energy: -220.522993 where: bonds (distance) C4'-P energy: -39.960 bonds (distance) P-C4' energy: -41.869 flat angles C4'-P-C4' energy: -40.971 flat angles P-C4'-P energy: -30.664 tors. eta vs tors. theta energy: -67.058 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: 4 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -697.718656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.718656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.009392 (E_RNA) where: Base-Base interactions energy: -480.329 where: short stacking energy: -198.947 Base-Backbone interact. energy: -0.453 local terms energy: -217.226569 where: bonds (distance) C4'-P energy: -34.831 bonds (distance) P-C4' energy: -45.249 flat angles C4'-P-C4' energy: -42.145 flat angles P-C4'-P energy: -33.838 tors. eta vs tors. theta energy: -61.164 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: 1 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -692.748774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.748774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.347314 (E_RNA) where: Base-Base interactions energy: -485.388 where: short stacking energy: -198.964 Base-Backbone interact. energy: -0.424 local terms energy: -207.535387 where: bonds (distance) C4'-P energy: -42.213 bonds (distance) P-C4' energy: -34.802 flat angles C4'-P-C4' energy: -40.230 flat angles P-C4'-P energy: -32.876 tors. eta vs tors. theta energy: -57.414 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -685.588963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.588963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.362190 (E_RNA) where: Base-Base interactions energy: -479.127 where: short stacking energy: -195.558 Base-Backbone interact. energy: -0.975 local terms energy: -206.259677 where: bonds (distance) C4'-P energy: -35.879 bonds (distance) P-C4' energy: -37.824 flat angles C4'-P-C4' energy: -41.265 flat angles P-C4'-P energy: -30.647 tors. eta vs tors. theta energy: -60.644 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -663.641822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.641822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.286811 (E_RNA) where: Base-Base interactions energy: -467.276 where: short stacking energy: -199.383 Base-Backbone interact. energy: 0.599 local terms energy: -197.608917 where: bonds (distance) C4'-P energy: -30.954 bonds (distance) P-C4' energy: -30.544 flat angles C4'-P-C4' energy: -44.852 flat angles P-C4'-P energy: -28.902 tors. eta vs tors. theta energy: -62.357 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: 6, replica: 9 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -634.635819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.635819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.828660 (E_RNA) where: Base-Base interactions energy: -452.968 where: short stacking energy: -179.794 Base-Backbone interact. energy: -0.034 local terms energy: -181.826564 where: bonds (distance) C4'-P energy: -28.751 bonds (distance) P-C4' energy: -32.219 flat angles C4'-P-C4' energy: -42.701 flat angles P-C4'-P energy: -27.765 tors. eta vs tors. theta energy: -50.390 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: 3 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -629.393215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.393215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.061438 (E_RNA) where: Base-Base interactions energy: -454.508 where: short stacking energy: -182.385 Base-Backbone interact. energy: -1.982 local terms energy: -173.571109 where: bonds (distance) C4'-P energy: -26.603 bonds (distance) P-C4' energy: -32.631 flat angles C4'-P-C4' energy: -35.720 flat angles P-C4'-P energy: -19.863 tors. eta vs tors. theta energy: -58.754 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -594.660818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.660818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.957696 (E_RNA) where: Base-Base interactions energy: -431.187 where: short stacking energy: -171.920 Base-Backbone interact. energy: 2.819 local terms energy: -166.590359 where: bonds (distance) C4'-P energy: -28.355 bonds (distance) P-C4' energy: -27.597 flat angles C4'-P-C4' energy: -34.836 flat angles P-C4'-P energy: -25.498 tors. eta vs tors. theta energy: -50.305 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: 9, replica: 2 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -595.179505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.179505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.924705 (E_RNA) where: Base-Base interactions energy: -432.198 where: short stacking energy: -176.931 Base-Backbone interact. energy: -0.975 local terms energy: -162.752308 where: bonds (distance) C4'-P energy: -31.211 bonds (distance) P-C4' energy: -27.628 flat angles C4'-P-C4' energy: -34.837 flat angles P-C4'-P energy: -23.357 tors. eta vs tors. theta energy: -45.718 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: 6 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -582.333999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.333999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.954480 (E_RNA) where: Base-Base interactions energy: -414.043 where: short stacking energy: -173.537 Base-Backbone interact. energy: -0.773 local terms energy: -168.138195 where: bonds (distance) C4'-P energy: -28.651 bonds (distance) P-C4' energy: -28.830 flat angles C4'-P-C4' energy: -32.467 flat angles P-C4'-P energy: -28.772 tors. eta vs tors. theta energy: -49.418 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: 1, replica: 8 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -707.554087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.554087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.741940 (E_RNA) where: Base-Base interactions energy: -503.278 where: short stacking energy: -207.411 Base-Backbone interact. energy: -0.005 local terms energy: -204.458532 where: bonds (distance) C4'-P energy: -31.054 bonds (distance) P-C4' energy: -28.632 flat angles C4'-P-C4' energy: -45.699 flat angles P-C4'-P energy: -31.894 tors. eta vs tors. theta energy: -67.179 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: 2, replica: 4 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -689.085130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.085130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.356151 (E_RNA) where: Base-Base interactions energy: -483.942 where: short stacking energy: -195.652 Base-Backbone interact. energy: -0.995 local terms energy: -204.419056 where: bonds (distance) C4'-P energy: -35.318 bonds (distance) P-C4' energy: -32.751 flat angles C4'-P-C4' energy: -46.571 flat angles P-C4'-P energy: -30.303 tors. eta vs tors. theta energy: -59.476 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: 3, replica: 1 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -698.908094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.908094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.575449 (E_RNA) where: Base-Base interactions energy: -479.972 where: short stacking energy: -196.376 Base-Backbone interact. energy: -2.878 local terms energy: -216.725405 where: bonds (distance) C4'-P energy: -41.956 bonds (distance) P-C4' energy: -33.909 flat angles C4'-P-C4' energy: -43.180 flat angles P-C4'-P energy: -34.387 tors. eta vs tors. theta energy: -63.294 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -675.392337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.392337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.710858 (E_RNA) where: Base-Base interactions energy: -469.797 where: short stacking energy: -188.013 Base-Backbone interact. energy: -0.539 local terms energy: -205.375134 where: bonds (distance) C4'-P energy: -38.527 bonds (distance) P-C4' energy: -39.438 flat angles C4'-P-C4' energy: -36.741 flat angles P-C4'-P energy: -30.458 tors. eta vs tors. theta energy: -60.211 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: 296 Temperature: 1.100000 Total energy: -677.082915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.082915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.468957 (E_RNA) where: Base-Base interactions energy: -472.365 where: short stacking energy: -209.140 Base-Backbone interact. energy: -0.025 local terms energy: -205.079142 where: bonds (distance) C4'-P energy: -34.294 bonds (distance) P-C4' energy: -38.821 flat angles C4'-P-C4' energy: -37.748 flat angles P-C4'-P energy: -32.083 tors. eta vs tors. theta energy: -62.133 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: 6, replica: 9 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -622.355575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.355575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.786152 (E_RNA) where: Base-Base interactions energy: -436.709 where: short stacking energy: -179.492 Base-Backbone interact. energy: 0.139 local terms energy: -186.216984 where: bonds (distance) C4'-P energy: -34.054 bonds (distance) P-C4' energy: -32.946 flat angles C4'-P-C4' energy: -38.761 flat angles P-C4'-P energy: -28.323 tors. eta vs tors. theta energy: -52.133 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: 3 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -646.026813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.026813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.477574 (E_RNA) where: Base-Base interactions energy: -459.795 where: short stacking energy: -182.942 Base-Backbone interact. energy: -0.073 local terms energy: -186.609271 where: bonds (distance) C4'-P energy: -30.686 bonds (distance) P-C4' energy: -37.121 flat angles C4'-P-C4' energy: -36.655 flat angles P-C4'-P energy: -25.481 tors. eta vs tors. theta energy: -56.666 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -619.886815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.886815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.399682 (E_RNA) where: Base-Base interactions energy: -444.459 where: short stacking energy: -161.244 Base-Backbone interact. energy: -0.264 local terms energy: -175.677035 where: bonds (distance) C4'-P energy: -33.961 bonds (distance) P-C4' energy: -23.294 flat angles C4'-P-C4' energy: -43.000 flat angles P-C4'-P energy: -25.665 tors. eta vs tors. theta energy: -49.758 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: 9, replica: 6 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -595.507103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.507103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.483708 (E_RNA) where: Base-Base interactions energy: -429.916 where: short stacking energy: -172.906 Base-Backbone interact. energy: -0.150 local terms energy: -166.418091 where: bonds (distance) C4'-P energy: -27.524 bonds (distance) P-C4' energy: -27.488 flat angles C4'-P-C4' energy: -32.540 flat angles P-C4'-P energy: -29.187 tors. eta vs tors. theta energy: -49.680 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: 10, replica: 2 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -546.540647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.540647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.335375 (E_RNA) where: Base-Base interactions energy: -406.827 where: short stacking energy: -148.717 Base-Backbone interact. energy: -0.349 local terms energy: -140.159242 where: bonds (distance) C4'-P energy: -22.030 bonds (distance) P-C4' energy: -31.709 flat angles C4'-P-C4' energy: -25.011 flat angles P-C4'-P energy: -14.559 tors. eta vs tors. theta energy: -46.849 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: 8 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -710.389550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.389550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.546975 (E_RNA) where: Base-Base interactions energy: -507.288 where: short stacking energy: -205.850 Base-Backbone interact. energy: -0.365 local terms energy: -202.894245 where: bonds (distance) C4'-P energy: -38.177 bonds (distance) P-C4' energy: -35.469 flat angles C4'-P-C4' energy: -44.109 flat angles P-C4'-P energy: -25.356 tors. eta vs tors. theta energy: -59.784 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -703.940143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.940143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.420285 (E_RNA) where: Base-Base interactions energy: -499.941 where: short stacking energy: -196.383 Base-Backbone interact. energy: -0.116 local terms energy: -204.363024 where: bonds (distance) C4'-P energy: -39.717 bonds (distance) P-C4' energy: -37.218 flat angles C4'-P-C4' energy: -39.626 flat angles P-C4'-P energy: -27.054 tors. eta vs tors. theta energy: -60.747 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -675.706261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.706261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.092637 (E_RNA) where: Base-Base interactions energy: -470.271 where: short stacking energy: -198.539 Base-Backbone interact. energy: 1.077 local terms energy: -206.898659 where: bonds (distance) C4'-P energy: -32.360 bonds (distance) P-C4' energy: -43.066 flat angles C4'-P-C4' energy: -38.708 flat angles P-C4'-P energy: -31.944 tors. eta vs tors. theta energy: -60.821 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: 7 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -669.003988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.003988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.974113 (E_RNA) where: Base-Base interactions energy: -467.037 where: short stacking energy: -193.170 Base-Backbone interact. energy: -0.187 local terms energy: -202.750498 where: bonds (distance) C4'-P energy: -30.014 bonds (distance) P-C4' energy: -39.098 flat angles C4'-P-C4' energy: -41.214 flat angles P-C4'-P energy: -30.622 tors. eta vs tors. theta energy: -61.803 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: 5, replica: 5 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -661.719118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.719118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.165220 (E_RNA) where: Base-Base interactions energy: -484.813 where: short stacking energy: -195.523 Base-Backbone interact. energy: -0.201 local terms energy: -179.150233 where: bonds (distance) C4'-P energy: -27.408 bonds (distance) P-C4' energy: -24.684 flat angles C4'-P-C4' energy: -39.431 flat angles P-C4'-P energy: -31.385 tors. eta vs tors. theta energy: -56.243 Dist. restrs. and SS energy: 2.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -659.303784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.303784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.417247 (E_RNA) where: Base-Base interactions energy: -458.838 where: short stacking energy: -179.560 Base-Backbone interact. energy: -0.154 local terms energy: -201.425295 where: bonds (distance) C4'-P energy: -32.073 bonds (distance) P-C4' energy: -40.759 flat angles C4'-P-C4' energy: -39.966 flat angles P-C4'-P energy: -27.643 tors. eta vs tors. theta energy: -60.985 Dist. restrs. and SS energy: 1.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -603.659006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.659006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.827569 (E_RNA) where: Base-Base interactions energy: -435.601 where: short stacking energy: -184.208 Base-Backbone interact. energy: -0.320 local terms energy: -167.906734 where: bonds (distance) C4'-P energy: -31.437 bonds (distance) P-C4' energy: -28.426 flat angles C4'-P-C4' energy: -30.703 flat angles P-C4'-P energy: -22.889 tors. eta vs tors. theta energy: -54.452 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -616.144958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.144958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.571453 (E_RNA) where: Base-Base interactions energy: -439.522 where: short stacking energy: -178.379 Base-Backbone interact. energy: -0.351 local terms energy: -176.698175 where: bonds (distance) C4'-P energy: -28.624 bonds (distance) P-C4' energy: -32.300 flat angles C4'-P-C4' energy: -37.831 flat angles P-C4'-P energy: -29.466 tors. eta vs tors. theta energy: -48.476 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: 9, replica: 10 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -585.624242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.624242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.362007 (E_RNA) where: Base-Base interactions energy: -406.840 where: short stacking energy: -165.091 Base-Backbone interact. energy: -1.073 local terms energy: -178.448831 where: bonds (distance) C4'-P energy: -28.558 bonds (distance) P-C4' energy: -35.517 flat angles C4'-P-C4' energy: -39.660 flat angles P-C4'-P energy: -21.620 tors. eta vs tors. theta energy: -53.094 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: 2 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -539.740911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.740911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.625829 (E_RNA) where: Base-Base interactions energy: -387.953 where: short stacking energy: -147.263 Base-Backbone interact. energy: -0.386 local terms energy: -153.286820 where: bonds (distance) C4'-P energy: -27.976 bonds (distance) P-C4' energy: -17.594 flat angles C4'-P-C4' energy: -38.193 flat angles P-C4'-P energy: -23.415 tors. eta vs tors. theta energy: -46.108 Dist. restrs. and SS energy: 1.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -683.355701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.355701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.686198 (E_RNA) where: Base-Base interactions energy: -472.369 where: short stacking energy: -199.677 Base-Backbone interact. energy: -0.976 local terms energy: -210.341213 where: bonds (distance) C4'-P energy: -37.224 bonds (distance) P-C4' energy: -40.541 flat angles C4'-P-C4' energy: -43.962 flat angles P-C4'-P energy: -29.665 tors. eta vs tors. theta energy: -58.949 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: 8 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -695.761456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.761456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.022094 (E_RNA) where: Base-Base interactions energy: -496.948 where: short stacking energy: -196.469 Base-Backbone interact. energy: 0.514 local terms energy: -199.587928 where: bonds (distance) C4'-P energy: -38.797 bonds (distance) P-C4' energy: -34.723 flat angles C4'-P-C4' energy: -35.122 flat angles P-C4'-P energy: -32.485 tors. eta vs tors. theta energy: -58.460 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: 4 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -684.749438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.749438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.176392 (E_RNA) where: Base-Base interactions energy: -486.531 where: short stacking energy: -204.744 Base-Backbone interact. energy: -0.132 local terms energy: -198.513943 where: bonds (distance) C4'-P energy: -36.975 bonds (distance) P-C4' energy: -34.127 flat angles C4'-P-C4' energy: -40.673 flat angles P-C4'-P energy: -27.801 tors. eta vs tors. theta energy: -58.937 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: 4, replica: 7 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -670.430473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.430473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.483454 (E_RNA) where: Base-Base interactions energy: -470.881 where: short stacking energy: -197.739 Base-Backbone interact. energy: -0.889 local terms energy: -198.713312 where: bonds (distance) C4'-P energy: -28.189 bonds (distance) P-C4' energy: -37.228 flat angles C4'-P-C4' energy: -42.832 flat angles P-C4'-P energy: -27.414 tors. eta vs tors. theta energy: -63.050 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: 5, replica: 3 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -643.825782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.825782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.353553 (E_RNA) where: Base-Base interactions energy: -454.790 where: short stacking energy: -191.879 Base-Backbone interact. energy: -0.130 local terms energy: -189.433078 where: bonds (distance) C4'-P energy: -31.123 bonds (distance) P-C4' energy: -35.481 flat angles C4'-P-C4' energy: -37.232 flat angles P-C4'-P energy: -32.058 tors. eta vs tors. theta energy: -53.539 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: 5 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -642.884014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.884014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.367648 (E_RNA) where: Base-Base interactions energy: -470.983 where: short stacking energy: -189.264 Base-Backbone interact. energy: 0.219 local terms energy: -172.603577 where: bonds (distance) C4'-P energy: -28.622 bonds (distance) P-C4' energy: -24.657 flat angles C4'-P-C4' energy: -40.301 flat angles P-C4'-P energy: -23.073 tors. eta vs tors. theta energy: -55.950 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -600.357818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.357818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.780251 (E_RNA) where: Base-Base interactions energy: -413.713 where: short stacking energy: -169.882 Base-Backbone interact. energy: 1.030 local terms energy: -188.096827 where: bonds (distance) C4'-P energy: -30.799 bonds (distance) P-C4' energy: -37.009 flat angles C4'-P-C4' energy: -45.008 flat angles P-C4'-P energy: -23.299 tors. eta vs tors. theta energy: -51.982 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -584.438032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.438032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.346027 (E_RNA) where: Base-Base interactions energy: -405.516 where: short stacking energy: -166.895 Base-Backbone interact. energy: 1.187 local terms energy: -181.016343 where: bonds (distance) C4'-P energy: -33.469 bonds (distance) P-C4' energy: -27.959 flat angles C4'-P-C4' energy: -41.619 flat angles P-C4'-P energy: -25.559 tors. eta vs tors. theta energy: -52.411 Dist. restrs. and SS energy: 0.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -600.018738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.018738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.202388 (E_RNA) where: Base-Base interactions energy: -425.053 where: short stacking energy: -159.255 Base-Backbone interact. energy: -0.636 local terms energy: -174.513921 where: bonds (distance) C4'-P energy: -33.790 bonds (distance) P-C4' energy: -38.150 flat angles C4'-P-C4' energy: -35.484 flat angles P-C4'-P energy: -24.200 tors. eta vs tors. theta energy: -42.890 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: 10, replica: 2 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -568.004278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.004278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.719222 (E_RNA) where: Base-Base interactions energy: -405.121 where: short stacking energy: -176.933 Base-Backbone interact. energy: -0.457 local terms energy: -163.140343 where: bonds (distance) C4'-P energy: -29.649 bonds (distance) P-C4' energy: -26.156 flat angles C4'-P-C4' energy: -30.001 flat angles P-C4'-P energy: -25.759 tors. eta vs tors. theta energy: -51.576 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: 1, replica: 1 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -704.041116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.041116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.221576 (E_RNA) where: Base-Base interactions energy: -486.267 where: short stacking energy: -204.411 Base-Backbone interact. energy: -0.194 local terms energy: -217.759981 where: bonds (distance) C4'-P energy: -31.668 bonds (distance) P-C4' energy: -39.183 flat angles C4'-P-C4' energy: -46.706 flat angles P-C4'-P energy: -38.033 tors. eta vs tors. theta energy: -62.171 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: 4 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -690.497738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.497738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.884014 (E_RNA) where: Base-Base interactions energy: -485.024 where: short stacking energy: -203.111 Base-Backbone interact. energy: -0.267 local terms energy: -205.592614 where: bonds (distance) C4'-P energy: -36.178 bonds (distance) P-C4' energy: -34.224 flat angles C4'-P-C4' energy: -40.741 flat angles P-C4'-P energy: -30.208 tors. eta vs tors. theta energy: -64.241 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -678.142713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.142713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.848358 (E_RNA) where: Base-Base interactions energy: -472.585 where: short stacking energy: -198.783 Base-Backbone interact. energy: -0.069 local terms energy: -206.194692 where: bonds (distance) C4'-P energy: -27.643 bonds (distance) P-C4' energy: -35.656 flat angles C4'-P-C4' energy: -47.266 flat angles P-C4'-P energy: -28.332 tors. eta vs tors. theta energy: -67.298 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -673.749626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.749626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.044029 (E_RNA) where: Base-Base interactions energy: -460.768 where: short stacking energy: -196.373 Base-Backbone interact. energy: -0.004 local terms energy: -213.271657 where: bonds (distance) C4'-P energy: -37.653 bonds (distance) P-C4' energy: -39.310 flat angles C4'-P-C4' energy: -43.615 flat angles P-C4'-P energy: -29.845 tors. eta vs tors. theta energy: -62.849 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: 3 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -681.801012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.801012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.215135 (E_RNA) where: Base-Base interactions energy: -476.668 where: short stacking energy: -204.731 Base-Backbone interact. energy: -0.649 local terms energy: -204.898389 where: bonds (distance) C4'-P energy: -34.757 bonds (distance) P-C4' energy: -33.380 flat angles C4'-P-C4' energy: -44.581 flat angles P-C4'-P energy: -27.700 tors. eta vs tors. theta energy: -64.481 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: 6 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -638.268055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.268055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.521716 (E_RNA) where: Base-Base interactions energy: -451.059 where: short stacking energy: -184.673 Base-Backbone interact. energy: -0.277 local terms energy: -187.186260 where: bonds (distance) C4'-P energy: -21.564 bonds (distance) P-C4' energy: -38.863 flat angles C4'-P-C4' energy: -38.610 flat angles P-C4'-P energy: -31.394 tors. eta vs tors. theta energy: -56.755 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: 5 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -630.019053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.019053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.973025 (E_RNA) where: Base-Base interactions energy: -451.620 where: short stacking energy: -171.102 Base-Backbone interact. energy: -0.124 local terms energy: -179.229096 where: bonds (distance) C4'-P energy: -35.889 bonds (distance) P-C4' energy: -31.894 flat angles C4'-P-C4' energy: -33.824 flat angles P-C4'-P energy: -23.593 tors. eta vs tors. theta energy: -54.029 Dist. restrs. and SS energy: 0.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -611.672829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.672829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.958679 (E_RNA) where: Base-Base interactions energy: -433.974 where: short stacking energy: -177.544 Base-Backbone interact. energy: 1.260 local terms energy: -179.244953 where: bonds (distance) C4'-P energy: -24.239 bonds (distance) P-C4' energy: -29.707 flat angles C4'-P-C4' energy: -39.192 flat angles P-C4'-P energy: -27.810 tors. eta vs tors. theta energy: -58.296 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -570.878894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.878894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.026308 (E_RNA) where: Base-Base interactions energy: -422.888 where: short stacking energy: -164.410 Base-Backbone interact. energy: -0.676 local terms energy: -147.461597 where: bonds (distance) C4'-P energy: -22.342 bonds (distance) P-C4' energy: -23.505 flat angles C4'-P-C4' energy: -29.682 flat angles P-C4'-P energy: -24.415 tors. eta vs tors. theta energy: -47.517 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: 2 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -551.425044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.425044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.044149 (E_RNA) where: Base-Base interactions energy: -396.819 where: short stacking energy: -158.453 Base-Backbone interact. energy: -0.151 local terms energy: -155.074671 where: bonds (distance) C4'-P energy: -35.323 bonds (distance) P-C4' energy: -27.200 flat angles C4'-P-C4' energy: -31.379 flat angles P-C4'-P energy: -21.815 tors. eta vs tors. theta energy: -39.358 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: 1, replica: 1 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -698.704442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.704442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.328402 (E_RNA) where: Base-Base interactions energy: -495.151 where: short stacking energy: -201.679 Base-Backbone interact. energy: -0.042 local terms energy: -204.135166 where: bonds (distance) C4'-P energy: -35.618 bonds (distance) P-C4' energy: -33.933 flat angles C4'-P-C4' energy: -47.967 flat angles P-C4'-P energy: -27.568 tors. eta vs tors. theta energy: -59.050 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: 2, replica: 4 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -696.393052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.393052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.012156 (E_RNA) where: Base-Base interactions energy: -489.702 where: short stacking energy: -213.314 Base-Backbone interact. energy: -0.014 local terms energy: -207.296151 where: bonds (distance) C4'-P energy: -40.701 bonds (distance) P-C4' energy: -24.568 flat angles C4'-P-C4' energy: -43.796 flat angles P-C4'-P energy: -28.462 tors. eta vs tors. theta energy: -69.769 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: 3, replica: 8 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -689.566912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.566912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.857573 (E_RNA) where: Base-Base interactions energy: -478.594 where: short stacking energy: -210.257 Base-Backbone interact. energy: -0.012 local terms energy: -211.251752 where: bonds (distance) C4'-P energy: -38.616 bonds (distance) P-C4' energy: -38.089 flat angles C4'-P-C4' energy: -41.658 flat angles P-C4'-P energy: -25.736 tors. eta vs tors. theta energy: -67.152 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: 7 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -679.334692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.334692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.879480 (E_RNA) where: Base-Base interactions energy: -477.014 where: short stacking energy: -187.202 Base-Backbone interact. energy: -0.004 local terms energy: -202.861083 where: bonds (distance) C4'-P energy: -35.132 bonds (distance) P-C4' energy: -39.080 flat angles C4'-P-C4' energy: -37.274 flat angles P-C4'-P energy: -28.127 tors. eta vs tors. theta energy: -63.248 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: 5, replica: 6 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -648.477256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.477256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.258325 (E_RNA) where: Base-Base interactions energy: -458.782 where: short stacking energy: -186.695 Base-Backbone interact. energy: -0.254 local terms energy: -190.221837 where: bonds (distance) C4'-P energy: -34.815 bonds (distance) P-C4' energy: -34.097 flat angles C4'-P-C4' energy: -39.747 flat angles P-C4'-P energy: -24.739 tors. eta vs tors. theta energy: -56.824 Dist. restrs. and SS energy: 0.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -647.745559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.745559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.188887 (E_RNA) where: Base-Base interactions energy: -454.480 where: short stacking energy: -187.714 Base-Backbone interact. energy: -0.113 local terms energy: -193.595392 where: bonds (distance) C4'-P energy: -30.396 bonds (distance) P-C4' energy: -43.831 flat angles C4'-P-C4' energy: -32.347 flat angles P-C4'-P energy: -29.834 tors. eta vs tors. theta energy: -57.187 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: 9 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -619.297089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.297089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.815895 (E_RNA) where: Base-Base interactions energy: -426.842 where: short stacking energy: -167.726 Base-Backbone interact. energy: -0.239 local terms energy: -192.734172 where: bonds (distance) C4'-P energy: -40.022 bonds (distance) P-C4' energy: -32.469 flat angles C4'-P-C4' energy: -36.027 flat angles P-C4'-P energy: -29.950 tors. eta vs tors. theta energy: -54.266 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -623.854573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.854573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.915178 (E_RNA) where: Base-Base interactions energy: -447.690 where: short stacking energy: -181.658 Base-Backbone interact. energy: -0.646 local terms energy: -175.578483 where: bonds (distance) C4'-P energy: -27.888 bonds (distance) P-C4' energy: -39.766 flat angles C4'-P-C4' energy: -29.491 flat angles P-C4'-P energy: -17.087 tors. eta vs tors. theta energy: -61.347 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: 9, replica: 10 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -617.958659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.958659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.363069 (E_RNA) where: Base-Base interactions energy: -436.313 where: short stacking energy: -177.848 Base-Backbone interact. energy: 0.467 local terms energy: -182.517021 where: bonds (distance) C4'-P energy: -31.239 bonds (distance) P-C4' energy: -22.430 flat angles C4'-P-C4' energy: -36.981 flat angles P-C4'-P energy: -32.963 tors. eta vs tors. theta energy: -58.904 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -543.433039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.433039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.510051 (E_RNA) where: Base-Base interactions energy: -378.670 where: short stacking energy: -162.590 Base-Backbone interact. energy: -0.990 local terms energy: -164.849866 where: bonds (distance) C4'-P energy: -31.534 bonds (distance) P-C4' energy: -28.321 flat angles C4'-P-C4' energy: -34.499 flat angles P-C4'-P energy: -23.148 tors. eta vs tors. theta energy: -47.348 Dist. restrs. and SS energy: 1.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -711.817015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.817015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.931837 (E_RNA) where: Base-Base interactions energy: -496.066 where: short stacking energy: -200.730 Base-Backbone interact. energy: -0.264 local terms energy: -215.601633 where: bonds (distance) C4'-P energy: -38.913 bonds (distance) P-C4' energy: -40.892 flat angles C4'-P-C4' energy: -43.296 flat angles P-C4'-P energy: -29.433 tors. eta vs tors. theta energy: -63.067 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: 2, replica: 8 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -695.113737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.113737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.647289 (E_RNA) where: Base-Base interactions energy: -480.130 where: short stacking energy: -196.759 Base-Backbone interact. energy: -0.001 local terms energy: -215.516417 where: bonds (distance) C4'-P energy: -36.295 bonds (distance) P-C4' energy: -34.142 flat angles C4'-P-C4' energy: -42.251 flat angles P-C4'-P energy: -35.421 tors. eta vs tors. theta energy: -67.408 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -692.561295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.561295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.902161 (E_RNA) where: Base-Base interactions energy: -483.125 where: short stacking energy: -198.574 Base-Backbone interact. energy: -0.256 local terms energy: -210.520972 where: bonds (distance) C4'-P energy: -37.655 bonds (distance) P-C4' energy: -43.073 flat angles C4'-P-C4' energy: -41.373 flat angles P-C4'-P energy: -27.233 tors. eta vs tors. theta energy: -61.187 Dist. restrs. and SS energy: 1.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -681.262643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.262643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.782761 (E_RNA) where: Base-Base interactions energy: -477.858 where: short stacking energy: -199.642 Base-Backbone interact. energy: -0.231 local terms energy: -203.693217 where: bonds (distance) C4'-P energy: -39.468 bonds (distance) P-C4' energy: -39.764 flat angles C4'-P-C4' energy: -40.586 flat angles P-C4'-P energy: -23.103 tors. eta vs tors. theta energy: -60.773 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -658.142486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.142486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.407080 (E_RNA) where: Base-Base interactions energy: -466.422 where: short stacking energy: -193.078 Base-Backbone interact. energy: -0.008 local terms energy: -191.976504 where: bonds (distance) C4'-P energy: -28.985 bonds (distance) P-C4' energy: -35.154 flat angles C4'-P-C4' energy: -38.732 flat angles P-C4'-P energy: -28.409 tors. eta vs tors. theta energy: -60.697 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -644.078777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.078777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.153868 (E_RNA) where: Base-Base interactions energy: -446.605 where: short stacking energy: -188.049 Base-Backbone interact. energy: -0.039 local terms energy: -197.510393 where: bonds (distance) C4'-P energy: -31.859 bonds (distance) P-C4' energy: -39.304 flat angles C4'-P-C4' energy: -41.746 flat angles P-C4'-P energy: -30.574 tors. eta vs tors. theta energy: -54.028 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: 3 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -637.617307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.617307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.126600 (E_RNA) where: Base-Base interactions energy: -452.842 where: short stacking energy: -175.963 Base-Backbone interact. energy: -0.908 local terms energy: -184.376344 where: bonds (distance) C4'-P energy: -29.328 bonds (distance) P-C4' energy: -39.188 flat angles C4'-P-C4' energy: -44.057 flat angles P-C4'-P energy: -16.938 tors. eta vs tors. theta energy: -54.866 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: 8, replica: 5 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -640.830711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.830711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.741106 (E_RNA) where: Base-Base interactions energy: -460.802 where: short stacking energy: -192.772 Base-Backbone interact. energy: -0.471 local terms energy: -180.468438 where: bonds (distance) C4'-P energy: -27.685 bonds (distance) P-C4' energy: -33.484 flat angles C4'-P-C4' energy: -33.399 flat angles P-C4'-P energy: -29.753 tors. eta vs tors. theta energy: -56.148 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: 9, replica: 10 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -590.086590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.086590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.136311 (E_RNA) where: Base-Base interactions energy: -413.398 where: short stacking energy: -174.678 Base-Backbone interact. energy: -0.705 local terms energy: -177.034050 where: bonds (distance) C4'-P energy: -30.313 bonds (distance) P-C4' energy: -35.115 flat angles C4'-P-C4' energy: -33.529 flat angles P-C4'-P energy: -21.438 tors. eta vs tors. theta energy: -56.639 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: 10, replica: 2 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -550.132547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.132547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.496122 (E_RNA) where: Base-Base interactions energy: -396.587 where: short stacking energy: -144.111 Base-Backbone interact. energy: -0.359 local terms energy: -154.549927 where: bonds (distance) C4'-P energy: -32.948 bonds (distance) P-C4' energy: -22.842 flat angles C4'-P-C4' energy: -33.783 flat angles P-C4'-P energy: -21.286 tors. eta vs tors. theta energy: -43.690 Dist. restrs. and SS energy: 1.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -711.972855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.972855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.467981 (E_RNA) where: Base-Base interactions energy: -508.874 where: short stacking energy: -199.338 Base-Backbone interact. energy: 0.010 local terms energy: -203.604321 where: bonds (distance) C4'-P energy: -37.020 bonds (distance) P-C4' energy: -37.270 flat angles C4'-P-C4' energy: -36.951 flat angles P-C4'-P energy: -30.528 tors. eta vs tors. theta energy: -61.835 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: 2, replica: 8 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -710.676900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.676900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.501803 (E_RNA) where: Base-Base interactions energy: -493.937 where: short stacking energy: -213.710 Base-Backbone interact. energy: -1.920 local terms energy: -215.644819 where: bonds (distance) C4'-P energy: -37.393 bonds (distance) P-C4' energy: -39.180 flat angles C4'-P-C4' energy: -42.554 flat angles P-C4'-P energy: -30.144 tors. eta vs tors. theta energy: -66.374 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: 7 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -696.031618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.031618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.447300 (E_RNA) where: Base-Base interactions energy: -495.759 where: short stacking energy: -202.891 Base-Backbone interact. energy: -0.331 local terms energy: -200.357601 where: bonds (distance) C4'-P energy: -31.507 bonds (distance) P-C4' energy: -36.326 flat angles C4'-P-C4' energy: -41.983 flat angles P-C4'-P energy: -25.979 tors. eta vs tors. theta energy: -64.562 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: 4 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -681.481755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.481755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.965496 (E_RNA) where: Base-Base interactions energy: -472.298 where: short stacking energy: -201.489 Base-Backbone interact. energy: -0.400 local terms energy: -209.267294 where: bonds (distance) C4'-P energy: -35.692 bonds (distance) P-C4' energy: -29.814 flat angles C4'-P-C4' energy: -43.835 flat angles P-C4'-P energy: -33.027 tors. eta vs tors. theta energy: -66.899 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -653.155611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.155611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.349341 (E_RNA) where: Base-Base interactions energy: -454.838 where: short stacking energy: -182.653 Base-Backbone interact. energy: -0.121 local terms energy: -199.389928 where: bonds (distance) C4'-P energy: -37.520 bonds (distance) P-C4' energy: -33.154 flat angles C4'-P-C4' energy: -41.782 flat angles P-C4'-P energy: -19.638 tors. eta vs tors. theta energy: -67.295 Dist. restrs. and SS energy: 1.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -615.224093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.224093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.697535 (E_RNA) where: Base-Base interactions energy: -432.689 where: short stacking energy: -182.531 Base-Backbone interact. energy: -0.019 local terms energy: -182.990245 where: bonds (distance) C4'-P energy: -37.038 bonds (distance) P-C4' energy: -31.358 flat angles C4'-P-C4' energy: -39.442 flat angles P-C4'-P energy: -19.153 tors. eta vs tors. theta energy: -55.999 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: 7, replica: 3 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -642.539541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.539541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.857438 (E_RNA) where: Base-Base interactions energy: -457.949 where: short stacking energy: -195.306 Base-Backbone interact. energy: 1.065 local terms energy: -185.973207 where: bonds (distance) C4'-P energy: -31.088 bonds (distance) P-C4' energy: -36.381 flat angles C4'-P-C4' energy: -33.558 flat angles P-C4'-P energy: -23.619 tors. eta vs tors. theta energy: -61.328 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: 5 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -596.603880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.603880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.717457 (E_RNA) where: Base-Base interactions energy: -419.487 where: short stacking energy: -167.851 Base-Backbone interact. energy: -0.573 local terms energy: -176.657360 where: bonds (distance) C4'-P energy: -23.821 bonds (distance) P-C4' energy: -34.542 flat angles C4'-P-C4' energy: -40.523 flat angles P-C4'-P energy: -27.655 tors. eta vs tors. theta energy: -50.116 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: 9, replica: 10 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -591.166415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.166415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.696252 (E_RNA) where: Base-Base interactions energy: -418.254 where: short stacking energy: -167.138 Base-Backbone interact. energy: -0.249 local terms energy: -173.193839 where: bonds (distance) C4'-P energy: -33.898 bonds (distance) P-C4' energy: -27.651 flat angles C4'-P-C4' energy: -35.832 flat angles P-C4'-P energy: -29.092 tors. eta vs tors. theta energy: -46.721 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: 2 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -575.426393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.426393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.038206 (E_RNA) where: Base-Base interactions energy: -432.570 where: short stacking energy: -180.329 Base-Backbone interact. energy: -0.497 local terms energy: -142.971151 where: bonds (distance) C4'-P energy: -19.675 bonds (distance) P-C4' energy: -19.969 flat angles C4'-P-C4' energy: -35.846 flat angles P-C4'-P energy: -14.272 tors. eta vs tors. theta energy: -53.210 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: 1, replica: 1 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -713.224984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.224984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.207065 (E_RNA) where: Base-Base interactions energy: -504.951 where: short stacking energy: -200.903 Base-Backbone interact. energy: 0.406 local terms energy: -209.661449 where: bonds (distance) C4'-P energy: -34.484 bonds (distance) P-C4' energy: -37.693 flat angles C4'-P-C4' energy: -47.441 flat angles P-C4'-P energy: -32.305 tors. eta vs tors. theta energy: -57.739 Dist. restrs. and SS energy: 0.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -698.913274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.913274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.211874 (E_RNA) where: Base-Base interactions energy: -485.068 where: short stacking energy: -215.950 Base-Backbone interact. energy: -2.069 local terms energy: -212.075061 where: bonds (distance) C4'-P energy: -38.190 bonds (distance) P-C4' energy: -35.928 flat angles C4'-P-C4' energy: -40.860 flat angles P-C4'-P energy: -29.156 tors. eta vs tors. theta energy: -67.941 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: 7 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -677.297892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.297892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.392372 (E_RNA) where: Base-Base interactions energy: -486.952 where: short stacking energy: -205.222 Base-Backbone interact. energy: -0.699 local terms energy: -191.742280 where: bonds (distance) C4'-P energy: -19.761 bonds (distance) P-C4' energy: -38.143 flat angles C4'-P-C4' energy: -41.369 flat angles P-C4'-P energy: -29.009 tors. eta vs tors. theta energy: -63.460 Dist. restrs. and SS energy: 2.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -660.435225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.435225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.741150 (E_RNA) where: Base-Base interactions energy: -470.224 where: short stacking energy: -181.473 Base-Backbone interact. energy: -1.075 local terms energy: -189.441731 where: bonds (distance) C4'-P energy: -37.086 bonds (distance) P-C4' energy: -31.542 flat angles C4'-P-C4' energy: -38.020 flat angles P-C4'-P energy: -24.286 tors. eta vs tors. theta energy: -58.508 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -656.827703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.827703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.256405 (E_RNA) where: Base-Base interactions energy: -460.168 where: short stacking energy: -203.796 Base-Backbone interact. energy: -2.014 local terms energy: -195.074745 where: bonds (distance) C4'-P energy: -30.863 bonds (distance) P-C4' energy: -34.630 flat angles C4'-P-C4' energy: -37.877 flat angles P-C4'-P energy: -22.827 tors. eta vs tors. theta energy: -68.877 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: 303 Temperature: 1.150000 Total energy: -644.148847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.148847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.511690 (E_RNA) where: Base-Base interactions energy: -463.709 where: short stacking energy: -182.129 Base-Backbone interact. energy: 0.584 local terms energy: -181.386875 where: bonds (distance) C4'-P energy: -38.120 bonds (distance) P-C4' energy: -25.775 flat angles C4'-P-C4' energy: -32.787 flat angles P-C4'-P energy: -26.115 tors. eta vs tors. theta energy: -58.590 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: 9 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -600.325903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.325903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.772575 (E_RNA) where: Base-Base interactions energy: -427.882 where: short stacking energy: -171.027 Base-Backbone interact. energy: 4.766 local terms energy: -177.656592 where: bonds (distance) C4'-P energy: -29.647 bonds (distance) P-C4' energy: -32.234 flat angles C4'-P-C4' energy: -32.584 flat angles P-C4'-P energy: -29.412 tors. eta vs tors. theta energy: -53.779 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: 8, replica: 5 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -589.903848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.903848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.306562 (E_RNA) where: Base-Base interactions energy: -404.217 where: short stacking energy: -151.218 Base-Backbone interact. energy: -0.372 local terms energy: -185.717652 where: bonds (distance) C4'-P energy: -39.667 bonds (distance) P-C4' energy: -34.537 flat angles C4'-P-C4' energy: -40.810 flat angles P-C4'-P energy: -21.591 tors. eta vs tors. theta energy: -49.113 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: 10 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -591.064111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.064111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.308257 (E_RNA) where: Base-Base interactions energy: -407.417 where: short stacking energy: -175.681 Base-Backbone interact. energy: -0.341 local terms energy: -183.549927 where: bonds (distance) C4'-P energy: -32.242 bonds (distance) P-C4' energy: -29.627 flat angles C4'-P-C4' energy: -41.497 flat angles P-C4'-P energy: -22.910 tors. eta vs tors. theta energy: -57.274 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: 2 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -549.777957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.777957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.767915 (E_RNA) where: Base-Base interactions energy: -401.580 where: short stacking energy: -155.139 Base-Backbone interact. energy: 1.889 local terms energy: -152.077338 where: bonds (distance) C4'-P energy: -19.869 bonds (distance) P-C4' energy: -29.021 flat angles C4'-P-C4' energy: -39.751 flat angles P-C4'-P energy: -23.080 tors. eta vs tors. theta energy: -40.356 Dist. restrs. and SS energy: 1.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -705.825835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.825835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.930328 (E_RNA) where: Base-Base interactions energy: -503.553 where: short stacking energy: -207.985 Base-Backbone interact. energy: 0.034 local terms energy: -202.411255 where: bonds (distance) C4'-P energy: -35.208 bonds (distance) P-C4' energy: -36.744 flat angles C4'-P-C4' energy: -42.275 flat angles P-C4'-P energy: -26.079 tors. eta vs tors. theta energy: -62.105 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: 2, replica: 8 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -702.437195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.437195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.766314 (E_RNA) where: Base-Base interactions energy: -501.195 where: short stacking energy: -218.169 Base-Backbone interact. energy: 0.880 local terms energy: -202.451366 where: bonds (distance) C4'-P energy: -38.838 bonds (distance) P-C4' energy: -34.149 flat angles C4'-P-C4' energy: -42.106 flat angles P-C4'-P energy: -25.495 tors. eta vs tors. theta energy: -61.863 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: 7 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -684.302719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.302719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.525839 (E_RNA) where: Base-Base interactions energy: -475.755 where: short stacking energy: -200.195 Base-Backbone interact. energy: 1.070 local terms energy: -209.840892 where: bonds (distance) C4'-P energy: -32.274 bonds (distance) P-C4' energy: -43.367 flat angles C4'-P-C4' energy: -39.972 flat angles P-C4'-P energy: -30.088 tors. eta vs tors. theta energy: -64.140 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: 4, replica: 6 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -674.875253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.875253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.437502 (E_RNA) where: Base-Base interactions energy: -470.458 where: short stacking energy: -202.484 Base-Backbone interact. energy: 0.499 local terms energy: -205.478753 where: bonds (distance) C4'-P energy: -36.625 bonds (distance) P-C4' energy: -36.015 flat angles C4'-P-C4' energy: -41.166 flat angles P-C4'-P energy: -29.673 tors. eta vs tors. theta energy: -62.000 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -668.487286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.487286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.988441 (E_RNA) where: Base-Base interactions energy: -472.792 where: short stacking energy: -193.084 Base-Backbone interact. energy: -0.256 local terms energy: -195.940373 where: bonds (distance) C4'-P energy: -28.770 bonds (distance) P-C4' energy: -34.882 flat angles C4'-P-C4' energy: -45.397 flat angles P-C4'-P energy: -25.992 tors. eta vs tors. theta energy: -60.900 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: 4 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -645.603341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.603341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.522579 (E_RNA) where: Base-Base interactions energy: -459.114 where: short stacking energy: -180.173 Base-Backbone interact. energy: -0.102 local terms energy: -187.306383 where: bonds (distance) C4'-P energy: -31.449 bonds (distance) P-C4' energy: -31.069 flat angles C4'-P-C4' energy: -41.093 flat angles P-C4'-P energy: -23.425 tors. eta vs tors. theta energy: -60.270 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: 7, replica: 5 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -587.861111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.861111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.793666 (E_RNA) where: Base-Base interactions energy: -419.555 where: short stacking energy: -171.507 Base-Backbone interact. energy: 0.090 local terms energy: -169.329171 where: bonds (distance) C4'-P energy: -33.795 bonds (distance) P-C4' energy: -32.229 flat angles C4'-P-C4' energy: -41.607 flat angles P-C4'-P energy: -18.281 tors. eta vs tors. theta energy: -43.418 Dist. restrs. and SS energy: 0.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -590.183415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.183415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.172233 (E_RNA) where: Base-Base interactions energy: -416.444 where: short stacking energy: -169.096 Base-Backbone interact. energy: -0.636 local terms energy: -176.091745 where: bonds (distance) C4'-P energy: -30.045 bonds (distance) P-C4' energy: -28.538 flat angles C4'-P-C4' energy: -38.045 flat angles P-C4'-P energy: -28.310 tors. eta vs tors. theta energy: -51.154 Dist. restrs. and SS energy: 2.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -598.152497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.152497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.810740 (E_RNA) where: Base-Base interactions energy: -420.283 where: short stacking energy: -151.467 Base-Backbone interact. energy: 1.469 local terms energy: -179.997047 where: bonds (distance) C4'-P energy: -36.988 bonds (distance) P-C4' energy: -32.310 flat angles C4'-P-C4' energy: -32.624 flat angles P-C4'-P energy: -23.570 tors. eta vs tors. theta energy: -54.506 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: 10, replica: 10 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -546.559545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.559545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.820534 (E_RNA) where: Base-Base interactions energy: -403.158 where: short stacking energy: -154.715 Base-Backbone interact. energy: -0.045 local terms energy: -143.617838 where: bonds (distance) C4'-P energy: -33.631 bonds (distance) P-C4' energy: -20.196 flat angles C4'-P-C4' energy: -29.122 flat angles P-C4'-P energy: -16.938 tors. eta vs tors. theta energy: -43.731 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: 1, replica: 1 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -699.785968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.785968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.973289 (E_RNA) where: Base-Base interactions energy: -502.497 where: short stacking energy: -211.616 Base-Backbone interact. energy: -0.090 local terms energy: -197.386482 where: bonds (distance) C4'-P energy: -34.442 bonds (distance) P-C4' energy: -36.452 flat angles C4'-P-C4' energy: -40.439 flat angles P-C4'-P energy: -24.787 tors. eta vs tors. theta energy: -61.267 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -703.978650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.978650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.189627 (E_RNA) where: Base-Base interactions energy: -491.172 where: short stacking energy: -195.834 Base-Backbone interact. energy: 1.166 local terms energy: -214.183939 where: bonds (distance) C4'-P energy: -41.796 bonds (distance) P-C4' energy: -42.679 flat angles C4'-P-C4' energy: -42.619 flat angles P-C4'-P energy: -31.239 tors. eta vs tors. theta energy: -55.851 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -683.430613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.430613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.860478 (E_RNA) where: Base-Base interactions energy: -473.306 where: short stacking energy: -200.749 Base-Backbone interact. energy: -0.101 local terms energy: -211.453141 where: bonds (distance) C4'-P energy: -34.801 bonds (distance) P-C4' energy: -43.331 flat angles C4'-P-C4' energy: -37.122 flat angles P-C4'-P energy: -33.542 tors. eta vs tors. theta energy: -62.657 Dist. restrs. and SS energy: 1.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -653.790212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.790212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.065119 (E_RNA) where: Base-Base interactions energy: -466.854 where: short stacking energy: -185.833 Base-Backbone interact. energy: -0.089 local terms energy: -187.122672 where: bonds (distance) C4'-P energy: -29.021 bonds (distance) P-C4' energy: -36.357 flat angles C4'-P-C4' energy: -38.030 flat angles P-C4'-P energy: -28.393 tors. eta vs tors. theta energy: -55.321 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -672.435419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.435419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.795327 (E_RNA) where: Base-Base interactions energy: -464.537 where: short stacking energy: -196.995 Base-Backbone interact. energy: -0.117 local terms energy: -208.141297 where: bonds (distance) C4'-P energy: -37.797 bonds (distance) P-C4' energy: -38.833 flat angles C4'-P-C4' energy: -42.485 flat angles P-C4'-P energy: -25.467 tors. eta vs tors. theta energy: -63.560 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: 6, replica: 4 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -643.243348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.243348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.270404 (E_RNA) where: Base-Base interactions energy: -457.137 where: short stacking energy: -182.467 Base-Backbone interact. energy: -0.001 local terms energy: -187.131920 where: bonds (distance) C4'-P energy: -37.347 bonds (distance) P-C4' energy: -29.145 flat angles C4'-P-C4' energy: -34.912 flat angles P-C4'-P energy: -24.300 tors. eta vs tors. theta energy: -61.428 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: 7, replica: 5 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -581.401296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.401296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.749288 (E_RNA) where: Base-Base interactions energy: -403.537 where: short stacking energy: -149.052 Base-Backbone interact. energy: -0.434 local terms energy: -178.778593 where: bonds (distance) C4'-P energy: -30.820 bonds (distance) P-C4' energy: -34.096 flat angles C4'-P-C4' energy: -36.041 flat angles P-C4'-P energy: -29.618 tors. eta vs tors. theta energy: -48.204 Dist. restrs. and SS energy: 1.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -615.704423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.704423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.033055 (E_RNA) where: Base-Base interactions energy: -439.895 where: short stacking energy: -176.587 Base-Backbone interact. energy: -0.160 local terms energy: -175.977527 where: bonds (distance) C4'-P energy: -27.224 bonds (distance) P-C4' energy: -33.810 flat angles C4'-P-C4' energy: -34.447 flat angles P-C4'-P energy: -26.365 tors. eta vs tors. theta energy: -54.131 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: 9, replica: 9 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -577.377796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.377796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.037635 (E_RNA) where: Base-Base interactions energy: -412.611 where: short stacking energy: -162.340 Base-Backbone interact. energy: -0.249 local terms energy: -165.178067 where: bonds (distance) C4'-P energy: -20.093 bonds (distance) P-C4' energy: -32.666 flat angles C4'-P-C4' energy: -39.409 flat angles P-C4'-P energy: -25.416 tors. eta vs tors. theta energy: -47.594 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: 10, replica: 10 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -571.770688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.770688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.633806 (E_RNA) where: Base-Base interactions energy: -404.095 where: short stacking energy: -161.526 Base-Backbone interact. energy: -0.864 local terms energy: -167.674116 where: bonds (distance) C4'-P energy: -34.774 bonds (distance) P-C4' energy: -28.599 flat angles C4'-P-C4' energy: -36.385 flat angles P-C4'-P energy: -26.624 tors. eta vs tors. theta energy: -41.292 Dist. restrs. and SS energy: 0.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -715.285579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.285579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.802353 (E_RNA) where: Base-Base interactions energy: -503.967 where: short stacking energy: -203.138 Base-Backbone interact. energy: 0.401 local terms energy: -212.237227 where: bonds (distance) C4'-P energy: -38.007 bonds (distance) P-C4' energy: -40.568 flat angles C4'-P-C4' energy: -42.388 flat angles P-C4'-P energy: -29.126 tors. eta vs tors. theta energy: -62.149 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: 306 Temperature: 0.950000 Total energy: -698.479953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.479953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.180738 (E_RNA) where: Base-Base interactions energy: -494.069 where: short stacking energy: -213.854 Base-Backbone interact. energy: -0.102 local terms energy: -205.009606 where: bonds (distance) C4'-P energy: -32.644 bonds (distance) P-C4' energy: -34.105 flat angles C4'-P-C4' energy: -41.331 flat angles P-C4'-P energy: -31.568 tors. eta vs tors. theta energy: -65.362 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -688.281175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.281175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.486343 (E_RNA) where: Base-Base interactions energy: -481.140 where: short stacking energy: -206.772 Base-Backbone interact. energy: -0.014 local terms energy: -208.332616 where: bonds (distance) C4'-P energy: -38.497 bonds (distance) P-C4' energy: -35.452 flat angles C4'-P-C4' energy: -42.029 flat angles P-C4'-P energy: -28.877 tors. eta vs tors. theta energy: -63.478 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: 4, replica: 6 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -674.533812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.533812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.856219 (E_RNA) where: Base-Base interactions energy: -478.530 where: short stacking energy: -199.566 Base-Backbone interact. energy: -0.542 local terms energy: -195.784370 where: bonds (distance) C4'-P energy: -40.006 bonds (distance) P-C4' energy: -32.656 flat angles C4'-P-C4' energy: -42.331 flat angles P-C4'-P energy: -21.119 tors. eta vs tors. theta energy: -59.673 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -645.591298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.591298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.195428 (E_RNA) where: Base-Base interactions energy: -459.003 where: short stacking energy: -186.836 Base-Backbone interact. energy: -0.178 local terms energy: -187.014445 where: bonds (distance) C4'-P energy: -35.888 bonds (distance) P-C4' energy: -26.677 flat angles C4'-P-C4' energy: -42.398 flat angles P-C4'-P energy: -24.955 tors. eta vs tors. theta energy: -57.095 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: 4 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -639.539375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.539375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.206821 (E_RNA) where: Base-Base interactions energy: -447.813 where: short stacking energy: -187.509 Base-Backbone interact. energy: -0.394 local terms energy: -191.999350 where: bonds (distance) C4'-P energy: -30.602 bonds (distance) P-C4' energy: -40.312 flat angles C4'-P-C4' energy: -40.432 flat angles P-C4'-P energy: -21.622 tors. eta vs tors. theta energy: -59.031 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: 7, replica: 2 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -612.059404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.059404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.707395 (E_RNA) where: Base-Base interactions energy: -431.558 where: short stacking energy: -168.090 Base-Backbone interact. energy: -2.145 local terms energy: -179.004358 where: bonds (distance) C4'-P energy: -31.623 bonds (distance) P-C4' energy: -35.969 flat angles C4'-P-C4' energy: -36.484 flat angles P-C4'-P energy: -24.565 tors. eta vs tors. theta energy: -50.364 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: 8, replica: 5 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -567.428704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.428704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.870576 (E_RNA) where: Base-Base interactions energy: -410.012 where: short stacking energy: -161.518 Base-Backbone interact. energy: -0.186 local terms energy: -157.672175 where: bonds (distance) C4'-P energy: -32.542 bonds (distance) P-C4' energy: -33.471 flat angles C4'-P-C4' energy: -29.407 flat angles P-C4'-P energy: -20.409 tors. eta vs tors. theta energy: -41.843 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: 9, replica: 9 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -576.048928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.048928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.620515 (E_RNA) where: Base-Base interactions energy: -425.078 where: short stacking energy: -176.740 Base-Backbone interact. energy: 0.864 local terms energy: -152.406442 where: bonds (distance) C4'-P energy: -22.616 bonds (distance) P-C4' energy: -22.382 flat angles C4'-P-C4' energy: -32.393 flat angles P-C4'-P energy: -19.904 tors. eta vs tors. theta energy: -55.111 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: 10 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -573.885877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.885877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.279834 (E_RNA) where: Base-Base interactions energy: -413.899 where: short stacking energy: -173.498 Base-Backbone interact. energy: -0.020 local terms energy: -160.360692 where: bonds (distance) C4'-P energy: -29.821 bonds (distance) P-C4' energy: -29.969 flat angles C4'-P-C4' energy: -33.145 flat angles P-C4'-P energy: -16.750 tors. eta vs tors. theta energy: -50.676 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: 1, replica: 1 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -710.195288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.195288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.478616 (E_RNA) where: Base-Base interactions energy: -507.574 where: short stacking energy: -209.052 Base-Backbone interact. energy: -0.166 local terms energy: -202.738643 where: bonds (distance) C4'-P energy: -35.861 bonds (distance) P-C4' energy: -33.611 flat angles C4'-P-C4' energy: -42.057 flat angles P-C4'-P energy: -29.126 tors. eta vs tors. theta energy: -62.083 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: 307 Temperature: 0.950000 Total energy: -706.653385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.653385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.451600 (E_RNA) where: Base-Base interactions energy: -491.625 where: short stacking energy: -206.634 Base-Backbone interact. energy: -0.006 local terms energy: -215.820721 where: bonds (distance) C4'-P energy: -37.105 bonds (distance) P-C4' energy: -31.971 flat angles C4'-P-C4' energy: -43.742 flat angles P-C4'-P energy: -37.390 tors. eta vs tors. theta energy: -65.613 Dist. restrs. and SS energy: 0.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -684.847432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.847432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.205572 (E_RNA) where: Base-Base interactions energy: -477.617 where: short stacking energy: -197.750 Base-Backbone interact. energy: -0.010 local terms energy: -207.578351 where: bonds (distance) C4'-P energy: -31.159 bonds (distance) P-C4' energy: -39.298 flat angles C4'-P-C4' energy: -44.132 flat angles P-C4'-P energy: -30.044 tors. eta vs tors. theta energy: -62.945 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: 3 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -676.675768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.675768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.054938 (E_RNA) where: Base-Base interactions energy: -478.666 where: short stacking energy: -196.389 Base-Backbone interact. energy: -0.028 local terms energy: -198.360726 where: bonds (distance) C4'-P energy: -33.287 bonds (distance) P-C4' energy: -38.270 flat angles C4'-P-C4' energy: -41.249 flat angles P-C4'-P energy: -25.242 tors. eta vs tors. theta energy: -60.313 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -667.434090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.434090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.786907 (E_RNA) where: Base-Base interactions energy: -475.777 where: short stacking energy: -194.510 Base-Backbone interact. energy: -0.597 local terms energy: -191.412915 where: bonds (distance) C4'-P energy: -27.266 bonds (distance) P-C4' energy: -32.575 flat angles C4'-P-C4' energy: -43.486 flat angles P-C4'-P energy: -29.614 tors. eta vs tors. theta energy: -58.473 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: 6, replica: 4 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -642.229550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.229550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.891768 (E_RNA) where: Base-Base interactions energy: -458.773 where: short stacking energy: -181.994 Base-Backbone interact. energy: -0.190 local terms energy: -183.929491 where: bonds (distance) C4'-P energy: -25.066 bonds (distance) P-C4' energy: -29.224 flat angles C4'-P-C4' energy: -40.869 flat angles P-C4'-P energy: -32.821 tors. eta vs tors. theta energy: -55.950 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -583.738966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.738966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.963780 (E_RNA) where: Base-Base interactions energy: -403.395 where: short stacking energy: -165.136 Base-Backbone interact. energy: -0.260 local terms energy: -180.308368 where: bonds (distance) C4'-P energy: -34.794 bonds (distance) P-C4' energy: -31.581 flat angles C4'-P-C4' energy: -36.502 flat angles P-C4'-P energy: -28.623 tors. eta vs tors. theta energy: -48.808 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: 9 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -602.036705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.036705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.637830 (E_RNA) where: Base-Base interactions energy: -440.260 where: short stacking energy: -179.989 Base-Backbone interact. energy: -0.362 local terms energy: -162.015045 where: bonds (distance) C4'-P energy: -24.748 bonds (distance) P-C4' energy: -28.583 flat angles C4'-P-C4' energy: -42.947 flat angles P-C4'-P energy: -18.007 tors. eta vs tors. theta energy: -47.730 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: 5 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -570.569238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.569238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.295165 (E_RNA) where: Base-Base interactions energy: -399.613 where: short stacking energy: -160.617 Base-Backbone interact. energy: 0.759 local terms energy: -172.441374 where: bonds (distance) C4'-P energy: -34.858 bonds (distance) P-C4' energy: -32.901 flat angles C4'-P-C4' energy: -30.023 flat angles P-C4'-P energy: -26.947 tors. eta vs tors. theta energy: -47.713 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -596.362718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.362718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.560304 (E_RNA) where: Base-Base interactions energy: -404.780 where: short stacking energy: -171.659 Base-Backbone interact. energy: -0.101 local terms energy: -191.678872 where: bonds (distance) C4'-P energy: -33.917 bonds (distance) P-C4' energy: -33.724 flat angles C4'-P-C4' energy: -39.936 flat angles P-C4'-P energy: -29.975 tors. eta vs tors. theta energy: -54.127 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: 1, replica: 8 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -700.277510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.277510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.673744 (E_RNA) where: Base-Base interactions energy: -491.397 where: short stacking energy: -216.284 Base-Backbone interact. energy: -0.784 local terms energy: -208.492678 where: bonds (distance) C4'-P energy: -33.921 bonds (distance) P-C4' energy: -35.931 flat angles C4'-P-C4' energy: -41.990 flat angles P-C4'-P energy: -28.964 tors. eta vs tors. theta energy: -67.686 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: 2, replica: 1 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -701.530483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.530483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.740588 (E_RNA) where: Base-Base interactions energy: -486.789 where: short stacking energy: -209.452 Base-Backbone interact. energy: -0.171 local terms energy: -214.780631 where: bonds (distance) C4'-P energy: -39.475 bonds (distance) P-C4' energy: -40.034 flat angles C4'-P-C4' energy: -39.831 flat angles P-C4'-P energy: -31.516 tors. eta vs tors. theta energy: -63.925 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: 3 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -673.718224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.718224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.410081 (E_RNA) where: Base-Base interactions energy: -463.945 where: short stacking energy: -190.382 Base-Backbone interact. energy: -0.089 local terms energy: -210.376683 where: bonds (distance) C4'-P energy: -38.237 bonds (distance) P-C4' energy: -43.033 flat angles C4'-P-C4' energy: -41.747 flat angles P-C4'-P energy: -28.610 tors. eta vs tors. theta energy: -58.750 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -676.542232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.542232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.830145 (E_RNA) where: Base-Base interactions energy: -485.792 where: short stacking energy: -201.541 Base-Backbone interact. energy: -0.880 local terms energy: -190.157316 where: bonds (distance) C4'-P energy: -33.257 bonds (distance) P-C4' energy: -28.596 flat angles C4'-P-C4' energy: -36.448 flat angles P-C4'-P energy: -32.969 tors. eta vs tors. theta energy: -58.888 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: 308 Temperature: 1.100000 Total energy: -636.534831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.534831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.926470 (E_RNA) where: Base-Base interactions energy: -454.703 where: short stacking energy: -179.340 Base-Backbone interact. energy: -0.005 local terms energy: -183.218433 where: bonds (distance) C4'-P energy: -28.066 bonds (distance) P-C4' energy: -31.742 flat angles C4'-P-C4' energy: -38.834 flat angles P-C4'-P energy: -27.970 tors. eta vs tors. theta energy: -56.607 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: 6 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -650.655604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.655604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.092798 (E_RNA) where: Base-Base interactions energy: -458.970 where: short stacking energy: -183.669 Base-Backbone interact. energy: -0.193 local terms energy: -191.929747 where: bonds (distance) C4'-P energy: -32.694 bonds (distance) P-C4' energy: -41.221 flat angles C4'-P-C4' energy: -33.962 flat angles P-C4'-P energy: -28.930 tors. eta vs tors. theta energy: -55.122 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -602.923394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.923394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.267409 (E_RNA) where: Base-Base interactions energy: -424.917 where: short stacking energy: -173.338 Base-Backbone interact. energy: -0.502 local terms energy: -177.848946 where: bonds (distance) C4'-P energy: -23.320 bonds (distance) P-C4' energy: -29.476 flat angles C4'-P-C4' energy: -42.538 flat angles P-C4'-P energy: -29.022 tors. eta vs tors. theta energy: -53.493 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: 8, replica: 2 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -575.978873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.978873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.958267 (E_RNA) where: Base-Base interactions energy: -400.969 where: short stacking energy: -158.118 Base-Backbone interact. energy: -1.164 local terms energy: -174.825410 where: bonds (distance) C4'-P energy: -28.678 bonds (distance) P-C4' energy: -39.381 flat angles C4'-P-C4' energy: -36.080 flat angles P-C4'-P energy: -23.449 tors. eta vs tors. theta energy: -47.238 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: 9, replica: 10 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -565.374332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.374332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.797639 (E_RNA) where: Base-Base interactions energy: -404.844 where: short stacking energy: -149.276 Base-Backbone interact. energy: -0.338 local terms energy: -160.615864 where: bonds (distance) C4'-P energy: -17.808 bonds (distance) P-C4' energy: -35.256 flat angles C4'-P-C4' energy: -36.336 flat angles P-C4'-P energy: -25.568 tors. eta vs tors. theta energy: -45.648 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: 308 Temperature: 1.350000 Total energy: -548.836904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.836904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.132508 (E_RNA) where: Base-Base interactions energy: -390.618 where: short stacking energy: -140.153 Base-Backbone interact. energy: -0.817 local terms energy: -157.697996 where: bonds (distance) C4'-P energy: -34.008 bonds (distance) P-C4' energy: -28.901 flat angles C4'-P-C4' energy: -25.386 flat angles P-C4'-P energy: -26.177 tors. eta vs tors. theta energy: -43.227 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: 1, replica: 8 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -715.772504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.772504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.772748 (E_RNA) where: Base-Base interactions energy: -506.559 where: short stacking energy: -208.392 Base-Backbone interact. energy: 0.349 local terms energy: -209.563147 where: bonds (distance) C4'-P energy: -39.414 bonds (distance) P-C4' energy: -39.867 flat angles C4'-P-C4' energy: -42.896 flat angles P-C4'-P energy: -22.927 tors. eta vs tors. theta energy: -64.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -704.270137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.270137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.524080 (E_RNA) where: Base-Base interactions energy: -490.684 where: short stacking energy: -214.069 Base-Backbone interact. energy: -0.110 local terms energy: -213.729471 where: bonds (distance) C4'-P energy: -35.040 bonds (distance) P-C4' energy: -38.583 flat angles C4'-P-C4' energy: -44.837 flat angles P-C4'-P energy: -30.327 tors. eta vs tors. theta energy: -64.942 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -689.795077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.795077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.887610 (E_RNA) where: Base-Base interactions energy: -488.168 where: short stacking energy: -200.359 Base-Backbone interact. energy: 0.252 local terms energy: -201.971486 where: bonds (distance) C4'-P energy: -35.738 bonds (distance) P-C4' energy: -36.140 flat angles C4'-P-C4' energy: -39.830 flat angles P-C4'-P energy: -29.724 tors. eta vs tors. theta energy: -60.539 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: 7 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -680.406366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.406366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.970936 (E_RNA) where: Base-Base interactions energy: -468.154 where: short stacking energy: -200.709 Base-Backbone interact. energy: -0.005 local terms energy: -212.812449 where: bonds (distance) C4'-P energy: -37.042 bonds (distance) P-C4' energy: -39.035 flat angles C4'-P-C4' energy: -39.972 flat angles P-C4'-P energy: -30.743 tors. eta vs tors. theta energy: -66.021 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: 4 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -644.387748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.387748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.668531 (E_RNA) where: Base-Base interactions energy: -466.024 where: short stacking energy: -195.483 Base-Backbone interact. energy: -0.103 local terms energy: -178.541490 where: bonds (distance) C4'-P energy: -29.826 bonds (distance) P-C4' energy: -34.308 flat angles C4'-P-C4' energy: -38.541 flat angles P-C4'-P energy: -20.142 tors. eta vs tors. theta energy: -55.725 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: 6, replica: 9 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -631.075621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.075621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.460220 (E_RNA) where: Base-Base interactions energy: -445.035 where: short stacking energy: -186.495 Base-Backbone interact. energy: -0.199 local terms energy: -186.226954 where: bonds (distance) C4'-P energy: -29.617 bonds (distance) P-C4' energy: -36.415 flat angles C4'-P-C4' energy: -36.196 flat angles P-C4'-P energy: -26.410 tors. eta vs tors. theta energy: -57.589 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: 6 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -623.540130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.540130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.719842 (E_RNA) where: Base-Base interactions energy: -438.682 where: short stacking energy: -192.610 Base-Backbone interact. energy: 2.222 local terms energy: -187.259727 where: bonds (distance) C4'-P energy: -31.884 bonds (distance) P-C4' energy: -28.881 flat angles C4'-P-C4' energy: -41.610 flat angles P-C4'-P energy: -20.788 tors. eta vs tors. theta energy: -64.096 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: 309 Temperature: 1.250000 Total energy: -604.839191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.839191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.381957 (E_RNA) where: Base-Base interactions energy: -444.135 where: short stacking energy: -178.662 Base-Backbone interact. energy: -0.101 local terms energy: -161.145739 where: bonds (distance) C4'-P energy: -26.203 bonds (distance) P-C4' energy: -26.228 flat angles C4'-P-C4' energy: -35.659 flat angles P-C4'-P energy: -16.681 tors. eta vs tors. theta energy: -56.376 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: 10 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -545.622967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.622967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.533041 (E_RNA) where: Base-Base interactions energy: -390.898 where: short stacking energy: -152.090 Base-Backbone interact. energy: 0.637 local terms energy: -156.272045 where: bonds (distance) C4'-P energy: -30.352 bonds (distance) P-C4' energy: -29.869 flat angles C4'-P-C4' energy: -30.004 flat angles P-C4'-P energy: -20.419 tors. eta vs tors. theta energy: -45.629 Dist. restrs. and SS energy: 0.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -552.396670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.396670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.787157 (E_RNA) where: Base-Base interactions energy: -394.995 where: short stacking energy: -154.716 Base-Backbone interact. energy: -0.318 local terms energy: -157.473742 where: bonds (distance) C4'-P energy: -26.176 bonds (distance) P-C4' energy: -35.027 flat angles C4'-P-C4' energy: -37.210 flat angles P-C4'-P energy: -20.491 tors. eta vs tors. theta energy: -38.570 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: 1, replica: 3 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -706.739218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.739218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.461732 (E_RNA) where: Base-Base interactions energy: -494.206 where: short stacking energy: -205.467 Base-Backbone interact. energy: -0.191 local terms energy: -213.064650 where: bonds (distance) C4'-P energy: -38.018 bonds (distance) P-C4' energy: -39.744 flat angles C4'-P-C4' energy: -42.407 flat angles P-C4'-P energy: -31.598 tors. eta vs tors. theta energy: -61.297 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -701.810222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.810222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.169053 (E_RNA) where: Base-Base interactions energy: -498.834 where: short stacking energy: -211.960 Base-Backbone interact. energy: -0.274 local terms energy: -204.060871 where: bonds (distance) C4'-P energy: -37.421 bonds (distance) P-C4' energy: -28.862 flat angles C4'-P-C4' energy: -41.083 flat angles P-C4'-P energy: -30.374 tors. eta vs tors. theta energy: -66.321 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: 3, replica: 7 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -688.910783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.910783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.256566 (E_RNA) where: Base-Base interactions energy: -480.213 where: short stacking energy: -205.137 Base-Backbone interact. energy: -1.465 local terms energy: -207.578346 where: bonds (distance) C4'-P energy: -31.349 bonds (distance) P-C4' energy: -37.227 flat angles C4'-P-C4' energy: -44.792 flat angles P-C4'-P energy: -26.537 tors. eta vs tors. theta energy: -67.673 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: 310 Temperature: 1.050000 Total energy: -664.629793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.629793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.190628 (E_RNA) where: Base-Base interactions energy: -465.773 where: short stacking energy: -206.777 Base-Backbone interact. energy: -0.699 local terms energy: -198.719392 where: bonds (distance) C4'-P energy: -35.267 bonds (distance) P-C4' energy: -31.541 flat angles C4'-P-C4' energy: -38.125 flat angles P-C4'-P energy: -33.388 tors. eta vs tors. theta energy: -60.399 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: 5, replica: 4 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -665.433937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.433937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.787522 (E_RNA) where: Base-Base interactions energy: -479.012 where: short stacking energy: -206.322 Base-Backbone interact. energy: -0.463 local terms energy: -186.311922 where: bonds (distance) C4'-P energy: -20.339 bonds (distance) P-C4' energy: -30.511 flat angles C4'-P-C4' energy: -44.038 flat angles P-C4'-P energy: -26.317 tors. eta vs tors. theta energy: -65.108 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -627.796882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.796882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.184823 (E_RNA) where: Base-Base interactions energy: -439.020 where: short stacking energy: -181.390 Base-Backbone interact. energy: -0.391 local terms energy: -188.773484 where: bonds (distance) C4'-P energy: -35.913 bonds (distance) P-C4' energy: -33.958 flat angles C4'-P-C4' energy: -44.028 flat angles P-C4'-P energy: -18.686 tors. eta vs tors. theta energy: -56.189 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: 2 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -643.186652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.186652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.978966 (E_RNA) where: Base-Base interactions energy: -455.934 where: short stacking energy: -185.999 Base-Backbone interact. energy: 0.918 local terms energy: -188.963020 where: bonds (distance) C4'-P energy: -35.814 bonds (distance) P-C4' energy: -26.841 flat angles C4'-P-C4' energy: -38.599 flat angles P-C4'-P energy: -27.932 tors. eta vs tors. theta energy: -59.777 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: 6 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -615.879423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.879423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.042938 (E_RNA) where: Base-Base interactions energy: -433.428 where: short stacking energy: -170.936 Base-Backbone interact. energy: -0.029 local terms energy: -182.585741 where: bonds (distance) C4'-P energy: -30.884 bonds (distance) P-C4' energy: -33.147 flat angles C4'-P-C4' energy: -35.627 flat angles P-C4'-P energy: -28.257 tors. eta vs tors. theta energy: -54.671 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: 5 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -563.688177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.688177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.482391 (E_RNA) where: Base-Base interactions energy: -405.994 where: short stacking energy: -156.103 Base-Backbone interact. energy: -1.178 local terms energy: -157.310275 where: bonds (distance) C4'-P energy: -27.501 bonds (distance) P-C4' energy: -32.568 flat angles C4'-P-C4' energy: -31.671 flat angles P-C4'-P energy: -20.044 tors. eta vs tors. theta energy: -45.525 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -528.815589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.815589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.171343 (E_RNA) where: Base-Base interactions energy: -384.293 where: short stacking energy: -154.961 Base-Backbone interact. energy: -0.076 local terms energy: -144.801780 where: bonds (distance) C4'-P energy: -28.477 bonds (distance) P-C4' energy: -28.539 flat angles C4'-P-C4' energy: -26.712 flat angles P-C4'-P energy: -17.106 tors. eta vs tors. theta energy: -43.967 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: 1, replica: 3 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -708.639191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.639191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.962192 (E_RNA) where: Base-Base interactions energy: -503.950 where: short stacking energy: -210.854 Base-Backbone interact. energy: -0.004 local terms energy: -205.007708 where: bonds (distance) C4'-P energy: -32.461 bonds (distance) P-C4' energy: -37.939 flat angles C4'-P-C4' energy: -40.946 flat angles P-C4'-P energy: -26.300 tors. eta vs tors. theta energy: -67.361 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: 7 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -699.976595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.976595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.158673 (E_RNA) where: Base-Base interactions energy: -505.600 where: short stacking energy: -197.275 Base-Backbone interact. energy: -0.047 local terms energy: -194.511682 where: bonds (distance) C4'-P energy: -35.553 bonds (distance) P-C4' energy: -29.980 flat angles C4'-P-C4' energy: -42.560 flat angles P-C4'-P energy: -29.054 tors. eta vs tors. theta energy: -57.364 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: 3, replica: 8 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -681.178575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.178575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.849359 (E_RNA) where: Base-Base interactions energy: -484.720 where: short stacking energy: -201.698 Base-Backbone interact. energy: -0.940 local terms energy: -196.189994 where: bonds (distance) C4'-P energy: -33.096 bonds (distance) P-C4' energy: -36.504 flat angles C4'-P-C4' energy: -37.473 flat angles P-C4'-P energy: -28.225 tors. eta vs tors. theta energy: -60.892 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: 4, replica: 4 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -666.988994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.988994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.139225 (E_RNA) where: Base-Base interactions energy: -481.458 where: short stacking energy: -191.518 Base-Backbone interact. energy: -0.069 local terms energy: -187.612272 where: bonds (distance) C4'-P energy: -34.904 bonds (distance) P-C4' energy: -37.177 flat angles C4'-P-C4' energy: -35.213 flat angles P-C4'-P energy: -25.977 tors. eta vs tors. theta energy: -54.341 Dist. restrs. and SS energy: 2.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -654.802057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.802057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.318250 (E_RNA) where: Base-Base interactions energy: -460.778 where: short stacking energy: -190.471 Base-Backbone interact. energy: -0.215 local terms energy: -194.325235 where: bonds (distance) C4'-P energy: -36.895 bonds (distance) P-C4' energy: -31.738 flat angles C4'-P-C4' energy: -39.594 flat angles P-C4'-P energy: -27.178 tors. eta vs tors. theta energy: -58.921 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: 2 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -644.339895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.339895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.067197 (E_RNA) where: Base-Base interactions energy: -455.281 where: short stacking energy: -195.656 Base-Backbone interact. energy: -0.023 local terms energy: -189.763766 where: bonds (distance) C4'-P energy: -23.948 bonds (distance) P-C4' energy: -34.441 flat angles C4'-P-C4' energy: -43.354 flat angles P-C4'-P energy: -28.553 tors. eta vs tors. theta energy: -59.468 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -601.390197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.390197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.766553 (E_RNA) where: Base-Base interactions energy: -437.742 where: short stacking energy: -184.631 Base-Backbone interact. energy: -0.126 local terms energy: -163.898764 where: bonds (distance) C4'-P energy: -18.548 bonds (distance) P-C4' energy: -31.821 flat angles C4'-P-C4' energy: -37.781 flat angles P-C4'-P energy: -20.514 tors. eta vs tors. theta energy: -55.235 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: 8, replica: 6 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -605.779506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.779506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.275016 (E_RNA) where: Base-Base interactions energy: -429.433 where: short stacking energy: -178.598 Base-Backbone interact. energy: -0.019 local terms energy: -176.822469 where: bonds (distance) C4'-P energy: -32.993 bonds (distance) P-C4' energy: -37.217 flat angles C4'-P-C4' energy: -28.804 flat angles P-C4'-P energy: -23.479 tors. eta vs tors. theta energy: -54.330 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: 5 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -556.788428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.788428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.866268 (E_RNA) where: Base-Base interactions energy: -392.640 where: short stacking energy: -154.093 Base-Backbone interact. energy: -0.333 local terms energy: -164.893555 where: bonds (distance) C4'-P energy: -28.267 bonds (distance) P-C4' energy: -34.500 flat angles C4'-P-C4' energy: -37.129 flat angles P-C4'-P energy: -20.209 tors. eta vs tors. theta energy: -44.789 Dist. restrs. and SS energy: 1.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -521.821559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.821559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.103062 (E_RNA) where: Base-Base interactions energy: -388.501 where: short stacking energy: -149.116 Base-Backbone interact. energy: -1.529 local terms energy: -132.073001 where: bonds (distance) C4'-P energy: -28.082 bonds (distance) P-C4' energy: -24.165 flat angles C4'-P-C4' energy: -27.052 flat angles P-C4'-P energy: -16.248 tors. eta vs tors. theta energy: -36.526 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: 1, replica: 7 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -710.027075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.027075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.133417 (E_RNA) where: Base-Base interactions energy: -497.521 where: short stacking energy: -206.890 Base-Backbone interact. energy: -0.075 local terms energy: -212.537982 where: bonds (distance) C4'-P energy: -27.414 bonds (distance) P-C4' energy: -39.095 flat angles C4'-P-C4' energy: -45.355 flat angles P-C4'-P energy: -35.206 tors. eta vs tors. theta energy: -65.468 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: 2, replica: 3 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -703.970224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.970224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.065381 (E_RNA) where: Base-Base interactions energy: -496.273 where: short stacking energy: -208.947 Base-Backbone interact. energy: -0.258 local terms energy: -207.534271 where: bonds (distance) C4'-P energy: -36.085 bonds (distance) P-C4' energy: -31.406 flat angles C4'-P-C4' energy: -43.651 flat angles P-C4'-P energy: -28.741 tors. eta vs tors. theta energy: -67.650 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: 3, replica: 4 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -670.808468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.808468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.345751 (E_RNA) where: Base-Base interactions energy: -459.262 where: short stacking energy: -182.410 Base-Backbone interact. energy: -0.145 local terms energy: -211.938155 where: bonds (distance) C4'-P energy: -38.607 bonds (distance) P-C4' energy: -36.400 flat angles C4'-P-C4' energy: -45.591 flat angles P-C4'-P energy: -30.349 tors. eta vs tors. theta energy: -60.991 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -670.522783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.522783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.015544 (E_RNA) where: Base-Base interactions energy: -473.690 where: short stacking energy: -179.433 Base-Backbone interact. energy: -0.113 local terms energy: -197.212382 where: bonds (distance) C4'-P energy: -32.115 bonds (distance) P-C4' energy: -36.855 flat angles C4'-P-C4' energy: -44.970 flat angles P-C4'-P energy: -30.530 tors. eta vs tors. theta energy: -52.742 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -654.054199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.054199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.656936 (E_RNA) where: Base-Base interactions energy: -460.424 where: short stacking energy: -192.450 Base-Backbone interact. energy: -0.113 local terms energy: -194.119272 where: bonds (distance) C4'-P energy: -36.007 bonds (distance) P-C4' energy: -32.648 flat angles C4'-P-C4' energy: -41.458 flat angles P-C4'-P energy: -25.124 tors. eta vs tors. theta energy: -58.883 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -644.980967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.980967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.181686 (E_RNA) where: Base-Base interactions energy: -463.694 where: short stacking energy: -186.435 Base-Backbone interact. energy: -0.021 local terms energy: -181.466856 where: bonds (distance) C4'-P energy: -31.649 bonds (distance) P-C4' energy: -31.559 flat angles C4'-P-C4' energy: -34.540 flat angles P-C4'-P energy: -24.818 tors. eta vs tors. theta energy: -58.901 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -596.410058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.410058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.546632 (E_RNA) where: Base-Base interactions energy: -413.970 where: short stacking energy: -157.138 Base-Backbone interact. energy: -0.131 local terms energy: -182.445904 where: bonds (distance) C4'-P energy: -28.122 bonds (distance) P-C4' energy: -37.076 flat angles C4'-P-C4' energy: -36.296 flat angles P-C4'-P energy: -30.677 tors. eta vs tors. theta energy: -50.274 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: 9 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -586.162745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.162745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.581155 (E_RNA) where: Base-Base interactions energy: -420.826 where: short stacking energy: -166.815 Base-Backbone interact. energy: -0.090 local terms energy: -165.665133 where: bonds (distance) C4'-P energy: -31.116 bonds (distance) P-C4' energy: -29.719 flat angles C4'-P-C4' energy: -36.604 flat angles P-C4'-P energy: -20.970 tors. eta vs tors. theta energy: -47.256 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: 5 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -556.173318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.173318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.316220 (E_RNA) where: Base-Base interactions energy: -406.874 where: short stacking energy: -152.557 Base-Backbone interact. energy: -0.097 local terms energy: -150.345471 where: bonds (distance) C4'-P energy: -34.185 bonds (distance) P-C4' energy: -22.106 flat angles C4'-P-C4' energy: -34.486 flat angles P-C4'-P energy: -25.053 tors. eta vs tors. theta energy: -34.515 Dist. restrs. and SS energy: 1.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -506.396496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.396496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.587875 (E_RNA) where: Base-Base interactions energy: -361.611 where: short stacking energy: -131.881 Base-Backbone interact. energy: 0.503 local terms energy: -146.480368 where: bonds (distance) C4'-P energy: -33.213 bonds (distance) P-C4' energy: -29.077 flat angles C4'-P-C4' energy: -32.124 flat angles P-C4'-P energy: -17.951 tors. eta vs tors. theta energy: -34.116 Dist. restrs. and SS energy: 1.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -719.286885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.286885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.015813 (E_RNA) where: Base-Base interactions energy: -501.690 where: short stacking energy: -212.878 Base-Backbone interact. energy: -0.019 local terms energy: -218.306625 where: bonds (distance) C4'-P energy: -32.434 bonds (distance) P-C4' energy: -44.101 flat angles C4'-P-C4' energy: -42.926 flat angles P-C4'-P energy: -31.678 tors. eta vs tors. theta energy: -67.169 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -689.709227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.709227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.840229 (E_RNA) where: Base-Base interactions energy: -480.514 where: short stacking energy: -193.841 Base-Backbone interact. energy: -0.722 local terms energy: -209.604294 where: bonds (distance) C4'-P energy: -38.496 bonds (distance) P-C4' energy: -39.799 flat angles C4'-P-C4' energy: -41.201 flat angles P-C4'-P energy: -29.132 tors. eta vs tors. theta energy: -60.977 Dist. restrs. and SS energy: 1.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -690.721271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.721271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.859591 (E_RNA) where: Base-Base interactions energy: -479.036 where: short stacking energy: -207.589 Base-Backbone interact. energy: 1.228 local terms energy: -213.052047 where: bonds (distance) C4'-P energy: -37.205 bonds (distance) P-C4' energy: -38.919 flat angles C4'-P-C4' energy: -42.440 flat angles P-C4'-P energy: -29.201 tors. eta vs tors. theta energy: -65.288 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: 2 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -662.457587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.457587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.977326 (E_RNA) where: Base-Base interactions energy: -468.022 where: short stacking energy: -192.118 Base-Backbone interact. energy: -0.122 local terms energy: -194.833115 where: bonds (distance) C4'-P energy: -32.425 bonds (distance) P-C4' energy: -34.950 flat angles C4'-P-C4' energy: -41.549 flat angles P-C4'-P energy: -26.833 tors. eta vs tors. theta energy: -59.076 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -652.855883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.855883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.848723 (E_RNA) where: Base-Base interactions energy: -463.913 where: short stacking energy: -185.661 Base-Backbone interact. energy: -0.289 local terms energy: -189.646276 where: bonds (distance) C4'-P energy: -37.498 bonds (distance) P-C4' energy: -28.640 flat angles C4'-P-C4' energy: -39.360 flat angles P-C4'-P energy: -28.425 tors. eta vs tors. theta energy: -55.723 Dist. restrs. and SS energy: 0.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -646.219413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.219413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.411460 (E_RNA) where: Base-Base interactions energy: -451.659 where: short stacking energy: -184.345 Base-Backbone interact. energy: -0.316 local terms energy: -194.436649 where: bonds (distance) C4'-P energy: -33.351 bonds (distance) P-C4' energy: -37.228 flat angles C4'-P-C4' energy: -40.599 flat angles P-C4'-P energy: -21.617 tors. eta vs tors. theta energy: -61.641 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: 1 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -636.143585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.143585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.290497 (E_RNA) where: Base-Base interactions energy: -462.691 where: short stacking energy: -184.759 Base-Backbone interact. energy: -0.170 local terms energy: -173.429345 where: bonds (distance) C4'-P energy: -28.126 bonds (distance) P-C4' energy: -28.235 flat angles C4'-P-C4' energy: -34.407 flat angles P-C4'-P energy: -25.044 tors. eta vs tors. theta energy: -57.617 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: 8, replica: 5 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -566.669926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.669926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.517003 (E_RNA) where: Base-Base interactions energy: -383.018 where: short stacking energy: -156.370 Base-Backbone interact. energy: -0.369 local terms energy: -184.129410 where: bonds (distance) C4'-P energy: -39.368 bonds (distance) P-C4' energy: -33.528 flat angles C4'-P-C4' energy: -35.341 flat angles P-C4'-P energy: -28.297 tors. eta vs tors. theta energy: -47.595 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: 9, replica: 9 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -561.566558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.566558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.404498 (E_RNA) where: Base-Base interactions energy: -406.384 where: short stacking energy: -157.772 Base-Backbone interact. energy: -0.349 local terms energy: -155.671654 where: bonds (distance) C4'-P energy: -25.759 bonds (distance) P-C4' energy: -30.659 flat angles C4'-P-C4' energy: -35.734 flat angles P-C4'-P energy: -23.438 tors. eta vs tors. theta energy: -40.082 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: 10 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -549.624650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.624650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.211951 (E_RNA) where: Base-Base interactions energy: -402.272 where: short stacking energy: -158.634 Base-Backbone interact. energy: -0.174 local terms energy: -147.766269 where: bonds (distance) C4'-P energy: -35.108 bonds (distance) P-C4' energy: -24.629 flat angles C4'-P-C4' energy: -30.184 flat angles P-C4'-P energy: -15.825 tors. eta vs tors. theta energy: -42.020 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: 1, replica: 4 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -721.023236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.023236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.264504 (E_RNA) where: Base-Base interactions energy: -501.788 where: short stacking energy: -201.062 Base-Backbone interact. energy: -0.099 local terms energy: -219.378024 where: bonds (distance) C4'-P energy: -42.005 bonds (distance) P-C4' energy: -39.073 flat angles C4'-P-C4' energy: -43.563 flat angles P-C4'-P energy: -28.583 tors. eta vs tors. theta energy: -66.154 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: 7 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -704.050629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.050629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.695842 (E_RNA) where: Base-Base interactions energy: -493.370 where: short stacking energy: -202.811 Base-Backbone interact. energy: -0.028 local terms energy: -211.297461 where: bonds (distance) C4'-P energy: -40.553 bonds (distance) P-C4' energy: -35.443 flat angles C4'-P-C4' energy: -46.777 flat angles P-C4'-P energy: -24.734 tors. eta vs tors. theta energy: -63.790 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: 3, replica: 3 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -682.635173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.635173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.244279 (E_RNA) where: Base-Base interactions energy: -478.941 where: short stacking energy: -208.956 Base-Backbone interact. energy: -0.045 local terms energy: -204.257967 where: bonds (distance) C4'-P energy: -31.736 bonds (distance) P-C4' energy: -36.096 flat angles C4'-P-C4' energy: -39.056 flat angles P-C4'-P energy: -30.476 tors. eta vs tors. theta energy: -66.893 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -672.921520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.921520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.405678 (E_RNA) where: Base-Base interactions energy: -480.326 where: short stacking energy: -199.646 Base-Backbone interact. energy: 0.292 local terms energy: -193.371502 where: bonds (distance) C4'-P energy: -29.268 bonds (distance) P-C4' energy: -35.896 flat angles C4'-P-C4' energy: -36.078 flat angles P-C4'-P energy: -26.338 tors. eta vs tors. theta energy: -65.792 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -660.989044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.989044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.497669 (E_RNA) where: Base-Base interactions energy: -460.168 where: short stacking energy: -191.404 Base-Backbone interact. energy: -0.062 local terms energy: -201.267026 where: bonds (distance) C4'-P energy: -33.663 bonds (distance) P-C4' energy: -37.488 flat angles C4'-P-C4' energy: -40.495 flat angles P-C4'-P energy: -29.448 tors. eta vs tors. theta energy: -60.172 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: 6 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -655.359128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.359128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.241965 (E_RNA) where: Base-Base interactions energy: -459.489 where: short stacking energy: -187.548 Base-Backbone interact. energy: -1.534 local terms energy: -195.219088 where: bonds (distance) C4'-P energy: -30.448 bonds (distance) P-C4' energy: -34.823 flat angles C4'-P-C4' energy: -42.926 flat angles P-C4'-P energy: -29.505 tors. eta vs tors. theta energy: -57.518 Dist. restrs. and SS energy: 0.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -631.381225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.381225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.831561 (E_RNA) where: Base-Base interactions energy: -455.234 where: short stacking energy: -189.923 Base-Backbone interact. energy: 0.029 local terms energy: -176.627158 where: bonds (distance) C4'-P energy: -32.158 bonds (distance) P-C4' energy: -31.232 flat angles C4'-P-C4' energy: -38.146 flat angles P-C4'-P energy: -17.291 tors. eta vs tors. theta energy: -57.801 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: 5 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -568.937613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.937613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.092895 (E_RNA) where: Base-Base interactions energy: -408.500 where: short stacking energy: -162.643 Base-Backbone interact. energy: -0.730 local terms energy: -159.863526 where: bonds (distance) C4'-P energy: -23.774 bonds (distance) P-C4' energy: -36.436 flat angles C4'-P-C4' energy: -32.404 flat angles P-C4'-P energy: -23.675 tors. eta vs tors. theta energy: -43.575 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: 9, replica: 10 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -566.739026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.739026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.557050 (E_RNA) where: Base-Base interactions energy: -396.942 where: short stacking energy: -166.198 Base-Backbone interact. energy: -0.152 local terms energy: -170.462815 where: bonds (distance) C4'-P energy: -30.922 bonds (distance) P-C4' energy: -31.439 flat angles C4'-P-C4' energy: -33.020 flat angles P-C4'-P energy: -25.440 tors. eta vs tors. theta energy: -49.643 Dist. restrs. and SS energy: 0.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -555.990473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.990473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.308783 (E_RNA) where: Base-Base interactions energy: -379.574 where: short stacking energy: -145.337 Base-Backbone interact. energy: -0.781 local terms energy: -175.953108 where: bonds (distance) C4'-P energy: -30.566 bonds (distance) P-C4' energy: -41.104 flat angles C4'-P-C4' energy: -42.967 flat angles P-C4'-P energy: -21.591 tors. eta vs tors. theta energy: -39.725 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: 1, replica: 4 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -710.831803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.831803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.199430 (E_RNA) where: Base-Base interactions energy: -494.932 where: short stacking energy: -195.792 Base-Backbone interact. energy: -0.097 local terms energy: -216.169878 where: bonds (distance) C4'-P energy: -37.816 bonds (distance) P-C4' energy: -40.946 flat angles C4'-P-C4' energy: -45.344 flat angles P-C4'-P energy: -29.259 tors. eta vs tors. theta energy: -62.805 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: 7 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -694.017209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.017209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.279266 (E_RNA) where: Base-Base interactions energy: -490.528 where: short stacking energy: -205.835 Base-Backbone interact. energy: -0.189 local terms energy: -203.562457 where: bonds (distance) C4'-P energy: -36.212 bonds (distance) P-C4' energy: -37.232 flat angles C4'-P-C4' energy: -39.550 flat angles P-C4'-P energy: -26.753 tors. eta vs tors. theta energy: -63.815 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -686.072473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.072473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.765897 (E_RNA) where: Base-Base interactions energy: -485.082 where: short stacking energy: -204.602 Base-Backbone interact. energy: -1.405 local terms energy: -200.278884 where: bonds (distance) C4'-P energy: -32.487 bonds (distance) P-C4' energy: -36.744 flat angles C4'-P-C4' energy: -39.719 flat angles P-C4'-P energy: -25.232 tors. eta vs tors. theta energy: -66.096 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: 4, replica: 2 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -668.852344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.852344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.457039 (E_RNA) where: Base-Base interactions energy: -462.434 where: short stacking energy: -192.476 Base-Backbone interact. energy: -0.409 local terms energy: -206.614291 where: bonds (distance) C4'-P energy: -43.971 bonds (distance) P-C4' energy: -34.513 flat angles C4'-P-C4' energy: -42.156 flat angles P-C4'-P energy: -24.959 tors. eta vs tors. theta energy: -61.015 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: 5, replica: 8 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -651.268673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.268673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.345729 (E_RNA) where: Base-Base interactions energy: -468.356 where: short stacking energy: -190.505 Base-Backbone interact. energy: -0.253 local terms energy: -183.736694 where: bonds (distance) C4'-P energy: -33.952 bonds (distance) P-C4' energy: -22.838 flat angles C4'-P-C4' energy: -40.192 flat angles P-C4'-P energy: -27.782 tors. eta vs tors. theta energy: -58.973 Dist. restrs. and SS energy: 1.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -644.660902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.660902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.235061 (E_RNA) where: Base-Base interactions energy: -462.963 where: short stacking energy: -196.844 Base-Backbone interact. energy: -0.010 local terms energy: -182.261832 where: bonds (distance) C4'-P energy: -31.754 bonds (distance) P-C4' energy: -25.020 flat angles C4'-P-C4' energy: -41.497 flat angles P-C4'-P energy: -21.787 tors. eta vs tors. theta energy: -62.204 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -615.982020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.982020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.238475 (E_RNA) where: Base-Base interactions energy: -432.022 where: short stacking energy: -170.821 Base-Backbone interact. energy: -0.149 local terms energy: -184.067634 where: bonds (distance) C4'-P energy: -35.692 bonds (distance) P-C4' energy: -37.806 flat angles C4'-P-C4' energy: -38.584 flat angles P-C4'-P energy: -19.945 tors. eta vs tors. theta energy: -52.041 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -595.418966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.418966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.168141 (E_RNA) where: Base-Base interactions energy: -416.948 where: short stacking energy: -168.629 Base-Backbone interact. energy: -0.280 local terms energy: -178.940456 where: bonds (distance) C4'-P energy: -28.445 bonds (distance) P-C4' energy: -35.503 flat angles C4'-P-C4' energy: -39.688 flat angles P-C4'-P energy: -23.312 tors. eta vs tors. theta energy: -51.994 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: 5 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -549.943984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.943984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.621772 (E_RNA) where: Base-Base interactions energy: -392.084 where: short stacking energy: -157.227 Base-Backbone interact. energy: -0.858 local terms energy: -157.679261 where: bonds (distance) C4'-P energy: -19.845 bonds (distance) P-C4' energy: -33.902 flat angles C4'-P-C4' energy: -32.960 flat angles P-C4'-P energy: -24.231 tors. eta vs tors. theta energy: -46.741 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: 9 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -554.713646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.713646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.965372 (E_RNA) where: Base-Base interactions energy: -406.896 where: short stacking energy: -162.754 Base-Backbone interact. energy: -0.176 local terms energy: -147.893201 where: bonds (distance) C4'-P energy: -32.268 bonds (distance) P-C4' energy: -19.637 flat angles C4'-P-C4' energy: -33.697 flat angles P-C4'-P energy: -17.161 tors. eta vs tors. theta energy: -45.130 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: 7 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -712.251834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.251834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.763292 (E_RNA) where: Base-Base interactions energy: -500.819 where: short stacking energy: -218.710 Base-Backbone interact. energy: -0.061 local terms energy: -211.883887 where: bonds (distance) C4'-P energy: -35.426 bonds (distance) P-C4' energy: -33.168 flat angles C4'-P-C4' energy: -46.753 flat angles P-C4'-P energy: -29.782 tors. eta vs tors. theta energy: -66.754 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: 2, replica: 4 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -701.362079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.362079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.592935 (E_RNA) where: Base-Base interactions energy: -495.992 where: short stacking energy: -206.849 Base-Backbone interact. energy: -0.236 local terms energy: -205.365266 where: bonds (distance) C4'-P energy: -37.838 bonds (distance) P-C4' energy: -32.151 flat angles C4'-P-C4' energy: -42.552 flat angles P-C4'-P energy: -28.112 tors. eta vs tors. theta energy: -64.713 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: 3 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -684.832873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.832873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.077020 (E_RNA) where: Base-Base interactions energy: -486.737 where: short stacking energy: -193.805 Base-Backbone interact. energy: -0.302 local terms energy: -198.037262 where: bonds (distance) C4'-P energy: -43.014 bonds (distance) P-C4' energy: -28.343 flat angles C4'-P-C4' energy: -41.012 flat angles P-C4'-P energy: -28.402 tors. eta vs tors. theta energy: -57.266 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: 316 Temperature: 1.050000 Total energy: -669.874425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.874425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.307414 (E_RNA) where: Base-Base interactions energy: -476.630 where: short stacking energy: -183.811 Base-Backbone interact. energy: 0.184 local terms energy: -193.861685 where: bonds (distance) C4'-P energy: -31.417 bonds (distance) P-C4' energy: -42.961 flat angles C4'-P-C4' energy: -37.428 flat angles P-C4'-P energy: -25.035 tors. eta vs tors. theta energy: -57.021 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -669.431648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.431648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.629136 (E_RNA) where: Base-Base interactions energy: -470.914 where: short stacking energy: -188.735 Base-Backbone interact. energy: -0.489 local terms energy: -198.225702 where: bonds (distance) C4'-P energy: -33.418 bonds (distance) P-C4' energy: -30.698 flat angles C4'-P-C4' energy: -41.986 flat angles P-C4'-P energy: -30.240 tors. eta vs tors. theta energy: -61.885 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: 8 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -649.301080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.301080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.856334 (E_RNA) where: Base-Base interactions energy: -469.406 where: short stacking energy: -215.421 Base-Backbone interact. energy: -0.009 local terms energy: -180.441471 where: bonds (distance) C4'-P energy: -30.662 bonds (distance) P-C4' energy: -26.277 flat angles C4'-P-C4' energy: -37.371 flat angles P-C4'-P energy: -22.604 tors. eta vs tors. theta energy: -63.528 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: 7, replica: 10 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -614.344656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.344656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.909971 (E_RNA) where: Base-Base interactions energy: -433.893 where: short stacking energy: -177.281 Base-Backbone interact. energy: 2.475 local terms energy: -183.491785 where: bonds (distance) C4'-P energy: -29.602 bonds (distance) P-C4' energy: -42.711 flat angles C4'-P-C4' energy: -37.915 flat angles P-C4'-P energy: -19.558 tors. eta vs tors. theta energy: -53.706 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -600.061186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.061186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.711358 (E_RNA) where: Base-Base interactions energy: -426.462 where: short stacking energy: -177.939 Base-Backbone interact. energy: -1.316 local terms energy: -172.933194 where: bonds (distance) C4'-P energy: -33.853 bonds (distance) P-C4' energy: -28.866 flat angles C4'-P-C4' energy: -33.945 flat angles P-C4'-P energy: -28.901 tors. eta vs tors. theta energy: -47.368 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: 9 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -588.516824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.516824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.075145 (E_RNA) where: Base-Base interactions energy: -428.455 where: short stacking energy: -167.464 Base-Backbone interact. energy: -0.611 local terms energy: -160.008610 where: bonds (distance) C4'-P energy: -30.261 bonds (distance) P-C4' energy: -24.326 flat angles C4'-P-C4' energy: -32.574 flat angles P-C4'-P energy: -27.145 tors. eta vs tors. theta energy: -45.702 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: 10, replica: 5 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -561.020999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.020999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.465073 (E_RNA) where: Base-Base interactions energy: -393.256 where: short stacking energy: -157.755 Base-Backbone interact. energy: 5.059 local terms energy: -173.267967 where: bonds (distance) C4'-P energy: -33.894 bonds (distance) P-C4' energy: -29.124 flat angles C4'-P-C4' energy: -36.382 flat angles P-C4'-P energy: -23.506 tors. eta vs tors. theta energy: -50.362 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: 1, replica: 7 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -711.396918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.396918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.599203 (E_RNA) where: Base-Base interactions energy: -505.098 where: short stacking energy: -207.200 Base-Backbone interact. energy: -0.262 local terms energy: -206.238838 where: bonds (distance) C4'-P energy: -35.136 bonds (distance) P-C4' energy: -35.496 flat angles C4'-P-C4' energy: -43.514 flat angles P-C4'-P energy: -28.260 tors. eta vs tors. theta energy: -63.832 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: 317 Temperature: 0.950000 Total energy: -697.132542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.132542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.873266 (E_RNA) where: Base-Base interactions energy: -484.185 where: short stacking energy: -207.302 Base-Backbone interact. energy: -0.188 local terms energy: -213.500812 where: bonds (distance) C4'-P energy: -33.799 bonds (distance) P-C4' energy: -36.178 flat angles C4'-P-C4' energy: -43.949 flat angles P-C4'-P energy: -31.473 tors. eta vs tors. theta energy: -68.102 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -676.776704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.776704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.098006 (E_RNA) where: Base-Base interactions energy: -475.107 where: short stacking energy: -200.315 Base-Backbone interact. energy: -0.409 local terms energy: -201.582178 where: bonds (distance) C4'-P energy: -30.013 bonds (distance) P-C4' energy: -39.453 flat angles C4'-P-C4' energy: -41.015 flat angles P-C4'-P energy: -26.412 tors. eta vs tors. theta energy: -64.690 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -683.976880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.976880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.448157 (E_RNA) where: Base-Base interactions energy: -479.048 where: short stacking energy: -206.879 Base-Backbone interact. energy: -0.247 local terms energy: -205.153815 where: bonds (distance) C4'-P energy: -23.599 bonds (distance) P-C4' energy: -39.817 flat angles C4'-P-C4' energy: -45.049 flat angles P-C4'-P energy: -31.909 tors. eta vs tors. theta energy: -64.780 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -643.605182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.605182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.948783 (E_RNA) where: Base-Base interactions energy: -453.134 where: short stacking energy: -187.033 Base-Backbone interact. energy: -0.091 local terms energy: -190.723618 where: bonds (distance) C4'-P energy: -35.104 bonds (distance) P-C4' energy: -31.887 flat angles C4'-P-C4' energy: -35.858 flat angles P-C4'-P energy: -33.766 tors. eta vs tors. theta energy: -54.109 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: 10 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -650.277350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.277350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.537470 (E_RNA) where: Base-Base interactions energy: -463.665 where: short stacking energy: -185.182 Base-Backbone interact. energy: -0.071 local terms energy: -186.801752 where: bonds (distance) C4'-P energy: -29.378 bonds (distance) P-C4' energy: -28.628 flat angles C4'-P-C4' energy: -39.705 flat angles P-C4'-P energy: -29.956 tors. eta vs tors. theta energy: -59.134 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: 7, replica: 8 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -633.945408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.945408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.573591 (E_RNA) where: Base-Base interactions energy: -448.390 where: short stacking energy: -178.291 Base-Backbone interact. energy: -0.428 local terms energy: -185.755587 where: bonds (distance) C4'-P energy: -26.460 bonds (distance) P-C4' energy: -34.731 flat angles C4'-P-C4' energy: -39.887 flat angles P-C4'-P energy: -29.295 tors. eta vs tors. theta energy: -55.383 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -598.941034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.941034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.124374 (E_RNA) where: Base-Base interactions energy: -427.352 where: short stacking energy: -166.899 Base-Backbone interact. energy: -0.119 local terms energy: -171.653480 where: bonds (distance) C4'-P energy: -32.645 bonds (distance) P-C4' energy: -25.495 flat angles C4'-P-C4' energy: -33.869 flat angles P-C4'-P energy: -27.629 tors. eta vs tors. theta energy: -52.016 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -596.938675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.938675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.652436 (E_RNA) where: Base-Base interactions energy: -414.335 where: short stacking energy: -178.384 Base-Backbone interact. energy: -0.094 local terms energy: -183.224096 where: bonds (distance) C4'-P energy: -28.502 bonds (distance) P-C4' energy: -28.999 flat angles C4'-P-C4' energy: -38.219 flat angles P-C4'-P energy: -32.662 tors. eta vs tors. theta energy: -54.842 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: 5 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -546.307851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.307851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.882939 (E_RNA) where: Base-Base interactions energy: -389.615 where: short stacking energy: -153.776 Base-Backbone interact. energy: -0.765 local terms energy: -156.503501 where: bonds (distance) C4'-P energy: -29.842 bonds (distance) P-C4' energy: -31.778 flat angles C4'-P-C4' energy: -25.367 flat angles P-C4'-P energy: -24.904 tors. eta vs tors. theta energy: -44.612 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: 7 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -714.792241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.792241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.869774 (E_RNA) where: Base-Base interactions energy: -494.929 where: short stacking energy: -208.597 Base-Backbone interact. energy: -0.467 local terms energy: -219.474220 where: bonds (distance) C4'-P energy: -32.025 bonds (distance) P-C4' energy: -37.011 flat angles C4'-P-C4' energy: -45.513 flat angles P-C4'-P energy: -36.642 tors. eta vs tors. theta energy: -68.284 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -687.836240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.836240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.035476 (E_RNA) where: Base-Base interactions energy: -482.160 where: short stacking energy: -205.783 Base-Backbone interact. energy: -0.110 local terms energy: -205.765599 where: bonds (distance) C4'-P energy: -34.910 bonds (distance) P-C4' energy: -37.615 flat angles C4'-P-C4' energy: -45.609 flat angles P-C4'-P energy: -27.404 tors. eta vs tors. theta energy: -60.228 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -686.165474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.165474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.370484 (E_RNA) where: Base-Base interactions energy: -474.529 where: short stacking energy: -200.175 Base-Backbone interact. energy: -0.990 local terms energy: -212.850984 where: bonds (distance) C4'-P energy: -37.151 bonds (distance) P-C4' energy: -36.916 flat angles C4'-P-C4' energy: -45.336 flat angles P-C4'-P energy: -32.028 tors. eta vs tors. theta energy: -61.420 Dist. restrs. and SS energy: 2.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -675.249472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.249472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.203046 (E_RNA) where: Base-Base interactions energy: -463.073 where: short stacking energy: -198.114 Base-Backbone interact. energy: -0.265 local terms energy: -212.864712 where: bonds (distance) C4'-P energy: -37.987 bonds (distance) P-C4' energy: -35.795 flat angles C4'-P-C4' energy: -45.004 flat angles P-C4'-P energy: -29.674 tors. eta vs tors. theta energy: -64.405 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: 318 Temperature: 1.100000 Total energy: -650.158520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.158520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.323880 (E_RNA) where: Base-Base interactions energy: -453.209 where: short stacking energy: -178.264 Base-Backbone interact. energy: -0.290 local terms energy: -196.825591 where: bonds (distance) C4'-P energy: -26.829 bonds (distance) P-C4' energy: -38.594 flat angles C4'-P-C4' energy: -42.934 flat angles P-C4'-P energy: -31.332 tors. eta vs tors. theta energy: -57.137 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: 6, replica: 2 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -644.238226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.238226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.675325 (E_RNA) where: Base-Base interactions energy: -442.996 where: short stacking energy: -180.710 Base-Backbone interact. energy: -0.244 local terms energy: -201.436215 where: bonds (distance) C4'-P energy: -38.867 bonds (distance) P-C4' energy: -34.738 flat angles C4'-P-C4' energy: -42.919 flat angles P-C4'-P energy: -29.282 tors. eta vs tors. theta energy: -55.631 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -620.124023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.124023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.767991 (E_RNA) where: Base-Base interactions energy: -438.486 where: short stacking energy: -180.288 Base-Backbone interact. energy: -0.335 local terms energy: -181.946981 where: bonds (distance) C4'-P energy: -29.204 bonds (distance) P-C4' energy: -37.129 flat angles C4'-P-C4' energy: -32.117 flat angles P-C4'-P energy: -28.324 tors. eta vs tors. theta energy: -55.173 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -615.523743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.523743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.916612 (E_RNA) where: Base-Base interactions energy: -449.845 where: short stacking energy: -196.918 Base-Backbone interact. energy: -0.226 local terms energy: -166.845814 where: bonds (distance) C4'-P energy: -20.430 bonds (distance) P-C4' energy: -22.308 flat angles C4'-P-C4' energy: -37.088 flat angles P-C4'-P energy: -28.377 tors. eta vs tors. theta energy: -58.643 Dist. restrs. and SS energy: 1.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -582.224871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.224871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.689144 (E_RNA) where: Base-Base interactions energy: -417.478 where: short stacking energy: -166.798 Base-Backbone interact. energy: -0.384 local terms energy: -164.827354 where: bonds (distance) C4'-P energy: -25.274 bonds (distance) P-C4' energy: -35.907 flat angles C4'-P-C4' energy: -27.169 flat angles P-C4'-P energy: -21.914 tors. eta vs tors. theta energy: -54.563 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: 10, replica: 6 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -559.517830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.517830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.958619 (E_RNA) where: Base-Base interactions energy: -411.269 where: short stacking energy: -164.201 Base-Backbone interact. energy: 0.293 local terms energy: -148.983065 where: bonds (distance) C4'-P energy: -21.508 bonds (distance) P-C4' energy: -19.761 flat angles C4'-P-C4' energy: -32.764 flat angles P-C4'-P energy: -23.515 tors. eta vs tors. theta energy: -51.434 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: 1, replica: 7 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -712.562626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.562626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.941059 (E_RNA) where: Base-Base interactions energy: -491.718 where: short stacking energy: -209.974 Base-Backbone interact. energy: -0.002 local terms energy: -221.220993 where: bonds (distance) C4'-P energy: -38.620 bonds (distance) P-C4' energy: -35.208 flat angles C4'-P-C4' energy: -44.333 flat angles P-C4'-P energy: -34.568 tors. eta vs tors. theta energy: -68.492 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: 319 Temperature: 0.950000 Total energy: -689.804080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.804080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.938355 (E_RNA) where: Base-Base interactions energy: -484.665 where: short stacking energy: -202.361 Base-Backbone interact. energy: -0.754 local terms energy: -204.519441 where: bonds (distance) C4'-P energy: -38.625 bonds (distance) P-C4' energy: -35.218 flat angles C4'-P-C4' energy: -44.802 flat angles P-C4'-P energy: -29.464 tors. eta vs tors. theta energy: -56.410 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: 3, replica: 4 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -681.476106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.476106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.767923 (E_RNA) where: Base-Base interactions energy: -474.876 where: short stacking energy: -208.496 Base-Backbone interact. energy: -0.015 local terms energy: -206.876871 where: bonds (distance) C4'-P energy: -30.560 bonds (distance) P-C4' energy: -39.044 flat angles C4'-P-C4' energy: -43.148 flat angles P-C4'-P energy: -29.339 tors. eta vs tors. theta energy: -64.786 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: 4, replica: 3 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -679.600992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.600992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.029291 (E_RNA) where: Base-Base interactions energy: -476.791 where: short stacking energy: -202.607 Base-Backbone interact. energy: -0.094 local terms energy: -203.144861 where: bonds (distance) C4'-P energy: -36.871 bonds (distance) P-C4' energy: -37.489 flat angles C4'-P-C4' energy: -42.830 flat angles P-C4'-P energy: -27.447 tors. eta vs tors. theta energy: -58.509 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -659.999761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.999761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.278306 (E_RNA) where: Base-Base interactions energy: -467.867 where: short stacking energy: -179.337 Base-Backbone interact. energy: -0.280 local terms energy: -192.130758 where: bonds (distance) C4'-P energy: -39.696 bonds (distance) P-C4' energy: -32.159 flat angles C4'-P-C4' energy: -39.643 flat angles P-C4'-P energy: -26.322 tors. eta vs tors. theta energy: -54.312 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -643.039883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.039883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.653582 (E_RNA) where: Base-Base interactions energy: -450.065 where: short stacking energy: -186.360 Base-Backbone interact. energy: -0.209 local terms energy: -193.380013 where: bonds (distance) C4'-P energy: -32.159 bonds (distance) P-C4' energy: -34.430 flat angles C4'-P-C4' energy: -38.769 flat angles P-C4'-P energy: -30.269 tors. eta vs tors. theta energy: -57.753 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: 9 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -601.637847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.637847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.981469 (E_RNA) where: Base-Base interactions energy: -424.659 where: short stacking energy: -168.318 Base-Backbone interact. energy: -0.331 local terms energy: -176.991694 where: bonds (distance) C4'-P energy: -34.180 bonds (distance) P-C4' energy: -21.709 flat angles C4'-P-C4' energy: -39.602 flat angles P-C4'-P energy: -26.304 tors. eta vs tors. theta energy: -55.197 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: 8, replica: 8 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -612.539318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.539318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.078628 (E_RNA) where: Base-Base interactions energy: -439.895 where: short stacking energy: -171.437 Base-Backbone interact. energy: -0.164 local terms energy: -173.019674 where: bonds (distance) C4'-P energy: -25.921 bonds (distance) P-C4' energy: -24.510 flat angles C4'-P-C4' energy: -42.376 flat angles P-C4'-P energy: -22.333 tors. eta vs tors. theta energy: -57.880 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: 9, replica: 5 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -586.039909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.039909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.850565 (E_RNA) where: Base-Base interactions energy: -416.444 where: short stacking energy: -168.806 Base-Backbone interact. energy: -0.447 local terms energy: -169.959967 where: bonds (distance) C4'-P energy: -34.899 bonds (distance) P-C4' energy: -26.456 flat angles C4'-P-C4' energy: -33.108 flat angles P-C4'-P energy: -26.477 tors. eta vs tors. theta energy: -49.021 Dist. restrs. and SS energy: 0.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -565.046387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.046387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.402825 (E_RNA) where: Base-Base interactions energy: -395.064 where: short stacking energy: -149.577 Base-Backbone interact. energy: -0.426 local terms energy: -169.912810 where: bonds (distance) C4'-P energy: -38.421 bonds (distance) P-C4' energy: -35.676 flat angles C4'-P-C4' energy: -31.378 flat angles P-C4'-P energy: -17.845 tors. eta vs tors. theta energy: -46.591 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: 1, replica: 7 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -713.194670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.194670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.813239 (E_RNA) where: Base-Base interactions energy: -494.419 where: short stacking energy: -202.611 Base-Backbone interact. energy: -0.305 local terms energy: -219.089207 where: bonds (distance) C4'-P energy: -38.780 bonds (distance) P-C4' energy: -44.331 flat angles C4'-P-C4' energy: -43.086 flat angles P-C4'-P energy: -30.165 tors. eta vs tors. theta energy: -62.728 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: 320 Temperature: 0.950000 Total energy: -682.862287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.862287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.175884 (E_RNA) where: Base-Base interactions energy: -486.198 where: short stacking energy: -192.682 Base-Backbone interact. energy: -0.777 local terms energy: -197.201103 where: bonds (distance) C4'-P energy: -24.890 bonds (distance) P-C4' energy: -39.247 flat angles C4'-P-C4' energy: -41.470 flat angles P-C4'-P energy: -31.628 tors. eta vs tors. theta energy: -59.967 Dist. restrs. and SS energy: 1.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -683.564905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.564905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.866221 (E_RNA) where: Base-Base interactions energy: -483.472 where: short stacking energy: -207.585 Base-Backbone interact. energy: -0.477 local terms energy: -199.917521 where: bonds (distance) C4'-P energy: -33.669 bonds (distance) P-C4' energy: -34.445 flat angles C4'-P-C4' energy: -42.950 flat angles P-C4'-P energy: -27.363 tors. eta vs tors. theta energy: -61.490 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: 4 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -675.924815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.924815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.049452 (E_RNA) where: Base-Base interactions energy: -477.436 where: short stacking energy: -193.464 Base-Backbone interact. energy: -0.252 local terms energy: -198.361546 where: bonds (distance) C4'-P energy: -38.914 bonds (distance) P-C4' energy: -33.775 flat angles C4'-P-C4' energy: -41.687 flat angles P-C4'-P energy: -23.157 tors. eta vs tors. theta energy: -60.829 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: 320 Temperature: 1.100000 Total energy: -662.817479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.817479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.161463 (E_RNA) where: Base-Base interactions energy: -466.626 where: short stacking energy: -198.425 Base-Backbone interact. energy: -0.348 local terms energy: -196.187060 where: bonds (distance) C4'-P energy: -39.098 bonds (distance) P-C4' energy: -27.588 flat angles C4'-P-C4' energy: -37.202 flat angles P-C4'-P energy: -28.828 tors. eta vs tors. theta energy: -63.472 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: 10 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -622.244272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.244272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.949880 (E_RNA) where: Base-Base interactions energy: -451.460 where: short stacking energy: -178.369 Base-Backbone interact. energy: -0.179 local terms energy: -171.310591 where: bonds (distance) C4'-P energy: -27.824 bonds (distance) P-C4' energy: -36.517 flat angles C4'-P-C4' energy: -33.067 flat angles P-C4'-P energy: -27.853 tors. eta vs tors. theta energy: -46.048 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -633.985962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.985962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.405759 (E_RNA) where: Base-Base interactions energy: -464.540 where: short stacking energy: -189.591 Base-Backbone interact. energy: -0.923 local terms energy: -168.942779 where: bonds (distance) C4'-P energy: -34.610 bonds (distance) P-C4' energy: -23.278 flat angles C4'-P-C4' energy: -30.334 flat angles P-C4'-P energy: -27.931 tors. eta vs tors. theta energy: -52.790 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -577.437342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.437342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.065351 (E_RNA) where: Base-Base interactions energy: -397.731 where: short stacking energy: -155.326 Base-Backbone interact. energy: -0.486 local terms energy: -179.848179 where: bonds (distance) C4'-P energy: -29.865 bonds (distance) P-C4' energy: -38.460 flat angles C4'-P-C4' energy: -35.826 flat angles P-C4'-P energy: -29.736 tors. eta vs tors. theta energy: -45.961 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: 5 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -598.660339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.660339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.964004 (E_RNA) where: Base-Base interactions energy: -425.936 where: short stacking energy: -178.353 Base-Backbone interact. energy: -0.140 local terms energy: -172.887347 where: bonds (distance) C4'-P energy: -26.112 bonds (distance) P-C4' energy: -32.230 flat angles C4'-P-C4' energy: -40.241 flat angles P-C4'-P energy: -21.725 tors. eta vs tors. theta energy: -52.579 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: 320 Temperature: 1.350000 Total energy: -558.898053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.898053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.725676 (E_RNA) where: Base-Base interactions energy: -405.143 where: short stacking energy: -166.489 Base-Backbone interact. energy: 1.982 local terms energy: -156.564937 where: bonds (distance) C4'-P energy: -25.085 bonds (distance) P-C4' energy: -32.647 flat angles C4'-P-C4' energy: -29.875 flat angles P-C4'-P energy: -21.915 tors. eta vs tors. theta energy: -47.042 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: 1, replica: 7 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -708.709921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.709921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.976587 (E_RNA) where: Base-Base interactions energy: -495.890 where: short stacking energy: -204.985 Base-Backbone interact. energy: -0.040 local terms energy: -213.047079 where: bonds (distance) C4'-P energy: -34.456 bonds (distance) P-C4' energy: -39.474 flat angles C4'-P-C4' energy: -42.516 flat angles P-C4'-P energy: -30.103 tors. eta vs tors. theta energy: -66.498 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -688.098491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.098491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.243831 (E_RNA) where: Base-Base interactions energy: -476.495 where: short stacking energy: -192.656 Base-Backbone interact. energy: -0.860 local terms energy: -210.888863 where: bonds (distance) C4'-P energy: -44.572 bonds (distance) P-C4' energy: -37.899 flat angles C4'-P-C4' energy: -37.355 flat angles P-C4'-P energy: -29.698 tors. eta vs tors. theta energy: -61.365 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: 3, replica: 3 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -699.866065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.866065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.390269 (E_RNA) where: Base-Base interactions energy: -492.360 where: short stacking energy: -217.318 Base-Backbone interact. energy: -0.012 local terms energy: -208.017739 where: bonds (distance) C4'-P energy: -29.732 bonds (distance) P-C4' energy: -39.760 flat angles C4'-P-C4' energy: -40.597 flat angles P-C4'-P energy: -33.541 tors. eta vs tors. theta energy: -64.388 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -675.388337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.388337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.763331 (E_RNA) where: Base-Base interactions energy: -478.568 where: short stacking energy: -205.043 Base-Backbone interact. energy: -0.100 local terms energy: -197.095191 where: bonds (distance) C4'-P energy: -29.145 bonds (distance) P-C4' energy: -39.632 flat angles C4'-P-C4' energy: -36.962 flat angles P-C4'-P energy: -29.060 tors. eta vs tors. theta energy: -62.296 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: 4 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -681.868453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.868453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.468600 (E_RNA) where: Base-Base interactions energy: -477.545 where: short stacking energy: -208.894 Base-Backbone interact. energy: -0.091 local terms energy: -204.832803 where: bonds (distance) C4'-P energy: -33.814 bonds (distance) P-C4' energy: -34.996 flat angles C4'-P-C4' energy: -42.230 flat angles P-C4'-P energy: -31.097 tors. eta vs tors. theta energy: -62.696 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: 6, replica: 8 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -657.968301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.968301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.135702 (E_RNA) where: Base-Base interactions energy: -450.310 where: short stacking energy: -191.208 Base-Backbone interact. energy: -0.223 local terms energy: -207.603333 where: bonds (distance) C4'-P energy: -31.500 bonds (distance) P-C4' energy: -38.581 flat angles C4'-P-C4' energy: -41.933 flat angles P-C4'-P energy: -31.031 tors. eta vs tors. theta energy: -64.559 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -625.350743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.350743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.249718 (E_RNA) where: Base-Base interactions energy: -442.951 where: short stacking energy: -179.303 Base-Backbone interact. energy: -0.329 local terms energy: -182.970004 where: bonds (distance) C4'-P energy: -33.565 bonds (distance) P-C4' energy: -27.766 flat angles C4'-P-C4' energy: -35.997 flat angles P-C4'-P energy: -31.744 tors. eta vs tors. theta energy: -53.897 Dist. restrs. and SS energy: 0.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -595.293077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.293077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.590193 (E_RNA) where: Base-Base interactions energy: -416.340 where: short stacking energy: -159.831 Base-Backbone interact. energy: -0.258 local terms energy: -178.992132 where: bonds (distance) C4'-P energy: -29.316 bonds (distance) P-C4' energy: -33.896 flat angles C4'-P-C4' energy: -39.419 flat angles P-C4'-P energy: -26.811 tors. eta vs tors. theta energy: -49.551 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: 9, replica: 9 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -594.608346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.608346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.942270 (E_RNA) where: Base-Base interactions energy: -407.249 where: short stacking energy: -157.232 Base-Backbone interact. energy: -0.313 local terms energy: -187.380261 where: bonds (distance) C4'-P energy: -39.721 bonds (distance) P-C4' energy: -22.729 flat angles C4'-P-C4' energy: -39.523 flat angles P-C4'-P energy: -26.788 tors. eta vs tors. theta energy: -58.619 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: 6 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -566.138550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.138550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.550866 (E_RNA) where: Base-Base interactions energy: -417.839 where: short stacking energy: -165.804 Base-Backbone interact. energy: -0.063 local terms energy: -148.648312 where: bonds (distance) C4'-P energy: -24.823 bonds (distance) P-C4' energy: -20.313 flat angles C4'-P-C4' energy: -29.616 flat angles P-C4'-P energy: -25.341 tors. eta vs tors. theta energy: -48.555 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: 1, replica: 7 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -705.960525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.960525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.675570 (E_RNA) where: Base-Base interactions energy: -481.370 where: short stacking energy: -194.914 Base-Backbone interact. energy: -0.043 local terms energy: -225.263090 where: bonds (distance) C4'-P energy: -41.555 bonds (distance) P-C4' energy: -41.165 flat angles C4'-P-C4' energy: -44.876 flat angles P-C4'-P energy: -33.523 tors. eta vs tors. theta energy: -64.144 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: 1 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -698.078295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.078295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.337995 (E_RNA) where: Base-Base interactions energy: -508.524 where: short stacking energy: -207.775 Base-Backbone interact. energy: -0.251 local terms energy: -189.562605 where: bonds (distance) C4'-P energy: -38.556 bonds (distance) P-C4' energy: -28.473 flat angles C4'-P-C4' energy: -38.501 flat angles P-C4'-P energy: -21.547 tors. eta vs tors. theta energy: -62.485 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: 322 Temperature: 1.000000 Total energy: -683.458338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.458338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.649505 (E_RNA) where: Base-Base interactions energy: -480.279 where: short stacking energy: -204.641 Base-Backbone interact. energy: -0.818 local terms energy: -202.552338 where: bonds (distance) C4'-P energy: -45.479 bonds (distance) P-C4' energy: -31.186 flat angles C4'-P-C4' energy: -36.051 flat angles P-C4'-P energy: -26.603 tors. eta vs tors. theta energy: -63.234 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: 3 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -672.889626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.889626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.246083 (E_RNA) where: Base-Base interactions energy: -479.384 where: short stacking energy: -195.481 Base-Backbone interact. energy: -0.078 local terms energy: -193.784834 where: bonds (distance) C4'-P energy: -29.599 bonds (distance) P-C4' energy: -28.579 flat angles C4'-P-C4' energy: -42.196 flat angles P-C4'-P energy: -28.966 tors. eta vs tors. theta energy: -64.446 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: 5, replica: 4 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -655.795815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.795815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.944600 (E_RNA) where: Base-Base interactions energy: -459.046 where: short stacking energy: -185.447 Base-Backbone interact. energy: -0.596 local terms energy: -196.302317 where: bonds (distance) C4'-P energy: -28.761 bonds (distance) P-C4' energy: -34.242 flat angles C4'-P-C4' energy: -40.988 flat angles P-C4'-P energy: -30.469 tors. eta vs tors. theta energy: -61.842 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: 6, replica: 8 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -630.255872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.255872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.375370 (E_RNA) where: Base-Base interactions energy: -447.200 where: short stacking energy: -184.586 Base-Backbone interact. energy: -0.228 local terms energy: -182.947661 where: bonds (distance) C4'-P energy: -28.252 bonds (distance) P-C4' energy: -37.478 flat angles C4'-P-C4' energy: -39.100 flat angles P-C4'-P energy: -26.331 tors. eta vs tors. theta energy: -51.787 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: 7, replica: 10 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -616.386621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.386621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.778470 (E_RNA) where: Base-Base interactions energy: -436.965 where: short stacking energy: -171.992 Base-Backbone interact. energy: -0.281 local terms energy: -180.532333 where: bonds (distance) C4'-P energy: -35.729 bonds (distance) P-C4' energy: -35.551 flat angles C4'-P-C4' energy: -33.326 flat angles P-C4'-P energy: -24.756 tors. eta vs tors. theta energy: -51.171 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: 8, replica: 5 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -596.861232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.861232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.556585 (E_RNA) where: Base-Base interactions energy: -429.215 where: short stacking energy: -176.785 Base-Backbone interact. energy: -0.158 local terms energy: -168.184096 where: bonds (distance) C4'-P energy: -23.396 bonds (distance) P-C4' energy: -31.866 flat angles C4'-P-C4' energy: -32.106 flat angles P-C4'-P energy: -23.346 tors. eta vs tors. theta energy: -57.471 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -617.660507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.660507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.870425 (E_RNA) where: Base-Base interactions energy: -449.331 where: short stacking energy: -186.818 Base-Backbone interact. energy: -0.041 local terms energy: -168.498077 where: bonds (distance) C4'-P energy: -27.513 bonds (distance) P-C4' energy: -23.629 flat angles C4'-P-C4' energy: -34.077 flat angles P-C4'-P energy: -26.266 tors. eta vs tors. theta energy: -57.013 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: 10, replica: 6 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -539.386891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.386891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.037283 (E_RNA) where: Base-Base interactions energy: -397.978 where: short stacking energy: -160.780 Base-Backbone interact. energy: 2.088 local terms energy: -144.146867 where: bonds (distance) C4'-P energy: -22.882 bonds (distance) P-C4' energy: -27.995 flat angles C4'-P-C4' energy: -27.390 flat angles P-C4'-P energy: -22.061 tors. eta vs tors. theta energy: -43.819 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: 323 Temperature: 0.900000 Total energy: -711.212546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.212546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.427007 (E_RNA) where: Base-Base interactions energy: -504.038 where: short stacking energy: -197.313 Base-Backbone interact. energy: -0.113 local terms energy: -207.275415 where: bonds (distance) C4'-P energy: -38.152 bonds (distance) P-C4' energy: -34.768 flat angles C4'-P-C4' energy: -40.314 flat angles P-C4'-P energy: -30.394 tors. eta vs tors. theta energy: -63.648 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: 2, replica: 2 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -701.161569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.161569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.251828 (E_RNA) where: Base-Base interactions energy: -483.503 where: short stacking energy: -205.090 Base-Backbone interact. energy: -0.215 local terms energy: -217.533458 where: bonds (distance) C4'-P energy: -37.608 bonds (distance) P-C4' energy: -37.039 flat angles C4'-P-C4' energy: -44.042 flat angles P-C4'-P energy: -35.414 tors. eta vs tors. theta energy: -63.431 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: 3, replica: 1 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -671.437339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.437339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.873611 (E_RNA) where: Base-Base interactions energy: -474.309 where: short stacking energy: -200.774 Base-Backbone interact. energy: 0.954 local terms energy: -198.518334 where: bonds (distance) C4'-P energy: -33.695 bonds (distance) P-C4' energy: -37.833 flat angles C4'-P-C4' energy: -36.951 flat angles P-C4'-P energy: -28.880 tors. eta vs tors. theta energy: -61.159 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: 3 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -674.049352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.049352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.610069 (E_RNA) where: Base-Base interactions energy: -471.650 where: short stacking energy: -194.714 Base-Backbone interact. energy: -0.084 local terms energy: -202.875512 where: bonds (distance) C4'-P energy: -38.055 bonds (distance) P-C4' energy: -27.184 flat angles C4'-P-C4' energy: -44.409 flat angles P-C4'-P energy: -29.266 tors. eta vs tors. theta energy: -63.961 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: 5, replica: 4 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -644.333947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.333947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.939833 (E_RNA) where: Base-Base interactions energy: -447.381 where: short stacking energy: -172.182 Base-Backbone interact. energy: -0.242 local terms energy: -197.316971 where: bonds (distance) C4'-P energy: -34.854 bonds (distance) P-C4' energy: -33.936 flat angles C4'-P-C4' energy: -45.417 flat angles P-C4'-P energy: -29.238 tors. eta vs tors. theta energy: -53.872 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: 6, replica: 8 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -638.496600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.496600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.737899 (E_RNA) where: Base-Base interactions energy: -438.730 where: short stacking energy: -178.967 Base-Backbone interact. energy: -0.153 local terms energy: -199.854390 where: bonds (distance) C4'-P energy: -35.628 bonds (distance) P-C4' energy: -29.748 flat angles C4'-P-C4' energy: -45.233 flat angles P-C4'-P energy: -31.810 tors. eta vs tors. theta energy: -57.435 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: 10 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -631.785069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.785069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.282678 (E_RNA) where: Base-Base interactions energy: -442.178 where: short stacking energy: -181.472 Base-Backbone interact. energy: -0.733 local terms energy: -189.371522 where: bonds (distance) C4'-P energy: -26.347 bonds (distance) P-C4' energy: -41.942 flat angles C4'-P-C4' energy: -38.840 flat angles P-C4'-P energy: -25.112 tors. eta vs tors. theta energy: -57.130 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: 8, replica: 9 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -603.415178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.415178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.321375 (E_RNA) where: Base-Base interactions energy: -438.094 where: short stacking energy: -174.945 Base-Backbone interact. energy: -0.829 local terms energy: -165.397718 where: bonds (distance) C4'-P energy: -21.500 bonds (distance) P-C4' energy: -30.289 flat angles C4'-P-C4' energy: -29.295 flat angles P-C4'-P energy: -28.782 tors. eta vs tors. theta energy: -55.531 Dist. restrs. and SS energy: 0.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -598.391941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.391941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.424346 (E_RNA) where: Base-Base interactions energy: -427.465 where: short stacking energy: -181.899 Base-Backbone interact. energy: -0.676 local terms energy: -170.284075 where: bonds (distance) C4'-P energy: -28.044 bonds (distance) P-C4' energy: -34.881 flat angles C4'-P-C4' energy: -31.930 flat angles P-C4'-P energy: -21.702 tors. eta vs tors. theta energy: -53.726 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -526.160963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.160963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.362606 (E_RNA) where: Base-Base interactions energy: -367.945 where: short stacking energy: -139.236 Base-Backbone interact. energy: -0.143 local terms energy: -158.273922 where: bonds (distance) C4'-P energy: -34.608 bonds (distance) P-C4' energy: -35.675 flat angles C4'-P-C4' energy: -30.059 flat angles P-C4'-P energy: -22.127 tors. eta vs tors. theta energy: -35.805 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: 2 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -709.947072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.947072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.670291 (E_RNA) where: Base-Base interactions energy: -495.789 where: short stacking energy: -209.308 Base-Backbone interact. energy: -0.092 local terms energy: -214.789285 where: bonds (distance) C4'-P energy: -41.338 bonds (distance) P-C4' energy: -39.444 flat angles C4'-P-C4' energy: -39.536 flat angles P-C4'-P energy: -30.141 tors. eta vs tors. theta energy: -64.331 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -692.824369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.824369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.563056 (E_RNA) where: Base-Base interactions energy: -490.959 where: short stacking energy: -200.230 Base-Backbone interact. energy: -0.354 local terms energy: -202.249949 where: bonds (distance) C4'-P energy: -37.688 bonds (distance) P-C4' energy: -36.738 flat angles C4'-P-C4' energy: -39.747 flat angles P-C4'-P energy: -27.426 tors. eta vs tors. theta energy: -60.652 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -688.416997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.416997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.851899 (E_RNA) where: Base-Base interactions energy: -479.201 where: short stacking energy: -211.456 Base-Backbone interact. energy: -0.390 local terms energy: -209.260696 where: bonds (distance) C4'-P energy: -34.069 bonds (distance) P-C4' energy: -39.308 flat angles C4'-P-C4' energy: -39.660 flat angles P-C4'-P energy: -32.912 tors. eta vs tors. theta energy: -63.313 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: 1 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -661.251471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.251471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.418050 (E_RNA) where: Base-Base interactions energy: -458.348 where: short stacking energy: -190.188 Base-Backbone interact. energy: -0.190 local terms energy: -202.879985 where: bonds (distance) C4'-P energy: -31.469 bonds (distance) P-C4' energy: -34.402 flat angles C4'-P-C4' energy: -41.834 flat angles P-C4'-P energy: -35.124 tors. eta vs tors. theta energy: -60.051 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -695.799504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.799504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.317851 (E_RNA) where: Base-Base interactions energy: -483.502 where: short stacking energy: -207.254 Base-Backbone interact. energy: -0.005 local terms energy: -212.810775 where: bonds (distance) C4'-P energy: -41.022 bonds (distance) P-C4' energy: -38.090 flat angles C4'-P-C4' energy: -39.666 flat angles P-C4'-P energy: -25.942 tors. eta vs tors. theta energy: -68.091 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -613.634619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.634619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.454728 (E_RNA) where: Base-Base interactions energy: -433.701 where: short stacking energy: -175.367 Base-Backbone interact. energy: -0.063 local terms energy: -180.691009 where: bonds (distance) C4'-P energy: -31.717 bonds (distance) P-C4' energy: -36.206 flat angles C4'-P-C4' energy: -39.714 flat angles P-C4'-P energy: -23.586 tors. eta vs tors. theta energy: -49.469 Dist. restrs. and SS energy: 0.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -634.838010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.838010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.482145 (E_RNA) where: Base-Base interactions energy: -456.285 where: short stacking energy: -190.111 Base-Backbone interact. energy: -0.096 local terms energy: -179.101163 where: bonds (distance) C4'-P energy: -32.724 bonds (distance) P-C4' energy: -26.339 flat angles C4'-P-C4' energy: -31.499 flat angles P-C4'-P energy: -29.155 tors. eta vs tors. theta energy: -59.384 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -614.708341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.708341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.830860 (E_RNA) where: Base-Base interactions energy: -439.499 where: short stacking energy: -172.539 Base-Backbone interact. energy: -0.087 local terms energy: -175.245012 where: bonds (distance) C4'-P energy: -34.326 bonds (distance) P-C4' energy: -25.841 flat angles C4'-P-C4' energy: -30.448 flat angles P-C4'-P energy: -29.988 tors. eta vs tors. theta energy: -54.641 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -617.539052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.539052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.989742 (E_RNA) where: Base-Base interactions energy: -441.679 where: short stacking energy: -174.556 Base-Backbone interact. energy: -0.094 local terms energy: -176.216094 where: bonds (distance) C4'-P energy: -23.926 bonds (distance) P-C4' energy: -32.241 flat angles C4'-P-C4' energy: -41.128 flat angles P-C4'-P energy: -23.661 tors. eta vs tors. theta energy: -55.261 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: 10, replica: 6 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -533.411721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.411721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.968361 (E_RNA) where: Base-Base interactions energy: -369.993 where: short stacking energy: -149.446 Base-Backbone interact. energy: -0.628 local terms energy: -163.347569 where: bonds (distance) C4'-P energy: -32.880 bonds (distance) P-C4' energy: -31.175 flat angles C4'-P-C4' energy: -37.861 flat angles P-C4'-P energy: -19.938 tors. eta vs tors. theta energy: -41.493 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: 1, replica: 2 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -711.451314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.451314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.901140 (E_RNA) where: Base-Base interactions energy: -510.338 where: short stacking energy: -206.200 Base-Backbone interact. energy: -1.297 local terms energy: -200.266080 where: bonds (distance) C4'-P energy: -37.636 bonds (distance) P-C4' energy: -27.469 flat angles C4'-P-C4' energy: -42.260 flat angles P-C4'-P energy: -25.668 tors. eta vs tors. theta energy: -67.232 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: 3 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -695.445961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.445961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.747239 (E_RNA) where: Base-Base interactions energy: -489.352 where: short stacking energy: -207.949 Base-Backbone interact. energy: -1.072 local terms energy: -205.322532 where: bonds (distance) C4'-P energy: -38.689 bonds (distance) P-C4' energy: -40.304 flat angles C4'-P-C4' energy: -42.011 flat angles P-C4'-P energy: -20.243 tors. eta vs tors. theta energy: -64.076 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: 3, replica: 7 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -680.747214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.747214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.785344 (E_RNA) where: Base-Base interactions energy: -481.849 where: short stacking energy: -193.484 Base-Backbone interact. energy: -0.017 local terms energy: -199.919638 where: bonds (distance) C4'-P energy: -37.097 bonds (distance) P-C4' energy: -35.958 flat angles C4'-P-C4' energy: -38.531 flat angles P-C4'-P energy: -30.924 tors. eta vs tors. theta energy: -57.410 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: 4, replica: 8 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -682.881544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.881544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.963131 (E_RNA) where: Base-Base interactions energy: -472.702 where: short stacking energy: -205.603 Base-Backbone interact. energy: -0.009 local terms energy: -210.251889 where: bonds (distance) C4'-P energy: -37.551 bonds (distance) P-C4' energy: -32.232 flat angles C4'-P-C4' energy: -46.304 flat angles P-C4'-P energy: -29.648 tors. eta vs tors. theta energy: -64.517 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: 1 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -663.234216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.234216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.813361 (E_RNA) where: Base-Base interactions energy: -474.802 where: short stacking energy: -197.649 Base-Backbone interact. energy: -0.005 local terms energy: -189.006040 where: bonds (distance) C4'-P energy: -32.586 bonds (distance) P-C4' energy: -30.963 flat angles C4'-P-C4' energy: -41.198 flat angles P-C4'-P energy: -21.038 tors. eta vs tors. theta energy: -63.221 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: 10 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -636.832647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.832647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.782518 (E_RNA) where: Base-Base interactions energy: -446.363 where: short stacking energy: -188.251 Base-Backbone interact. energy: 0.772 local terms energy: -192.191912 where: bonds (distance) C4'-P energy: -34.833 bonds (distance) P-C4' energy: -38.409 flat angles C4'-P-C4' energy: -39.096 flat angles P-C4'-P energy: -21.474 tors. eta vs tors. theta energy: -58.380 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: 7, replica: 4 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -591.470048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.470048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.906929 (E_RNA) where: Base-Base interactions energy: -428.949 where: short stacking energy: -170.027 Base-Backbone interact. energy: -0.209 local terms energy: -162.749069 where: bonds (distance) C4'-P energy: -27.074 bonds (distance) P-C4' energy: -27.287 flat angles C4'-P-C4' energy: -35.883 flat angles P-C4'-P energy: -24.978 tors. eta vs tors. theta energy: -47.528 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: 8, replica: 9 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -610.479970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.479970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.616107 (E_RNA) where: Base-Base interactions energy: -437.785 where: short stacking energy: -187.240 Base-Backbone interact. energy: -0.128 local terms energy: -172.702428 where: bonds (distance) C4'-P energy: -31.022 bonds (distance) P-C4' energy: -32.939 flat angles C4'-P-C4' energy: -31.851 flat angles P-C4'-P energy: -20.104 tors. eta vs tors. theta energy: -56.786 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: 5 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -598.311775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.311775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.678657 (E_RNA) where: Base-Base interactions energy: -428.331 where: short stacking energy: -159.934 Base-Backbone interact. energy: -0.960 local terms energy: -169.387922 where: bonds (distance) C4'-P energy: -31.525 bonds (distance) P-C4' energy: -27.786 flat angles C4'-P-C4' energy: -36.177 flat angles P-C4'-P energy: -25.548 tors. eta vs tors. theta energy: -48.352 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: 10, replica: 6 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -524.727065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.727065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.516626 (E_RNA) where: Base-Base interactions energy: -381.876 where: short stacking energy: -148.569 Base-Backbone interact. energy: -0.458 local terms energy: -143.183267 where: bonds (distance) C4'-P energy: -26.536 bonds (distance) P-C4' energy: -25.730 flat angles C4'-P-C4' energy: -32.790 flat angles P-C4'-P energy: -21.682 tors. eta vs tors. theta energy: -36.445 Dist. restrs. and SS energy: 0.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -708.505743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.505743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.838871 (E_RNA) where: Base-Base interactions energy: -500.304 where: short stacking energy: -199.496 Base-Backbone interact. energy: -0.175 local terms energy: -208.359044 where: bonds (distance) C4'-P energy: -41.354 bonds (distance) P-C4' energy: -34.116 flat angles C4'-P-C4' energy: -45.656 flat angles P-C4'-P energy: -25.971 tors. eta vs tors. theta energy: -61.263 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: 3 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -692.410931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.410931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.700644 (E_RNA) where: Base-Base interactions energy: -491.051 where: short stacking energy: -208.877 Base-Backbone interact. energy: -0.376 local terms energy: -201.273901 where: bonds (distance) C4'-P energy: -33.643 bonds (distance) P-C4' energy: -26.293 flat angles C4'-P-C4' energy: -42.813 flat angles P-C4'-P energy: -35.786 tors. eta vs tors. theta energy: -62.739 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: 3, replica: 8 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -684.950167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.950167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.100602 (E_RNA) where: Base-Base interactions energy: -466.220 where: short stacking energy: -203.884 Base-Backbone interact. energy: -2.842 local terms energy: -216.037976 where: bonds (distance) C4'-P energy: -34.043 bonds (distance) P-C4' energy: -36.208 flat angles C4'-P-C4' energy: -45.608 flat angles P-C4'-P energy: -34.092 tors. eta vs tors. theta energy: -66.087 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: 7 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -665.236841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.236841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.266873 (E_RNA) where: Base-Base interactions energy: -473.658 where: short stacking energy: -187.859 Base-Backbone interact. energy: -1.862 local terms energy: -189.746757 where: bonds (distance) C4'-P energy: -27.249 bonds (distance) P-C4' energy: -38.931 flat angles C4'-P-C4' energy: -35.854 flat angles P-C4'-P energy: -27.065 tors. eta vs tors. theta energy: -60.649 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -658.234510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.234510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.609809 (E_RNA) where: Base-Base interactions energy: -470.771 where: short stacking energy: -187.790 Base-Backbone interact. energy: 0.890 local terms energy: -188.728732 where: bonds (distance) C4'-P energy: -29.515 bonds (distance) P-C4' energy: -31.380 flat angles C4'-P-C4' energy: -37.558 flat angles P-C4'-P energy: -25.830 tors. eta vs tors. theta energy: -64.446 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: 326 Temperature: 1.150000 Total energy: -643.044914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.044914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.308654 (E_RNA) where: Base-Base interactions energy: -459.987 where: short stacking energy: -186.673 Base-Backbone interact. energy: -0.027 local terms energy: -183.294794 where: bonds (distance) C4'-P energy: -24.725 bonds (distance) P-C4' energy: -39.354 flat angles C4'-P-C4' energy: -35.605 flat angles P-C4'-P energy: -28.924 tors. eta vs tors. theta energy: -54.686 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -649.137108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.137108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.675924 (E_RNA) where: Base-Base interactions energy: -450.924 where: short stacking energy: -183.142 Base-Backbone interact. energy: -0.410 local terms energy: -198.341949 where: bonds (distance) C4'-P energy: -34.140 bonds (distance) P-C4' energy: -34.860 flat angles C4'-P-C4' energy: -37.610 flat angles P-C4'-P energy: -32.373 tors. eta vs tors. theta energy: -59.359 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: 4 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -569.080771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.080771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.648898 (E_RNA) where: Base-Base interactions energy: -403.395 where: short stacking energy: -165.440 Base-Backbone interact. energy: 2.811 local terms energy: -169.064520 where: bonds (distance) C4'-P energy: -29.457 bonds (distance) P-C4' energy: -32.763 flat angles C4'-P-C4' energy: -34.841 flat angles P-C4'-P energy: -23.854 tors. eta vs tors. theta energy: -48.150 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -596.908987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.908987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.876504 (E_RNA) where: Base-Base interactions energy: -411.537 where: short stacking energy: -170.581 Base-Backbone interact. energy: -0.550 local terms energy: -185.789059 where: bonds (distance) C4'-P energy: -37.801 bonds (distance) P-C4' energy: -30.708 flat angles C4'-P-C4' energy: -39.317 flat angles P-C4'-P energy: -22.534 tors. eta vs tors. theta energy: -55.429 Dist. restrs. and SS energy: 0.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -535.781853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.781853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.521163 (E_RNA) where: Base-Base interactions energy: -371.573 where: short stacking energy: -139.265 Base-Backbone interact. energy: -0.384 local terms energy: -164.563783 where: bonds (distance) C4'-P energy: -31.286 bonds (distance) P-C4' energy: -38.680 flat angles C4'-P-C4' energy: -26.716 flat angles P-C4'-P energy: -24.623 tors. eta vs tors. theta energy: -43.258 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: 1, replica: 2 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -702.433521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.433521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.119664 (E_RNA) where: Base-Base interactions energy: -496.931 where: short stacking energy: -198.770 Base-Backbone interact. energy: 0.124 local terms energy: -206.312743 where: bonds (distance) C4'-P energy: -40.383 bonds (distance) P-C4' energy: -37.779 flat angles C4'-P-C4' energy: -40.482 flat angles P-C4'-P energy: -32.954 tors. eta vs tors. theta energy: -54.715 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: 2, replica: 3 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -692.868163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.868163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.086833 (E_RNA) where: Base-Base interactions energy: -481.881 where: short stacking energy: -205.811 Base-Backbone interact. energy: -0.264 local terms energy: -210.941694 where: bonds (distance) C4'-P energy: -41.266 bonds (distance) P-C4' energy: -34.055 flat angles C4'-P-C4' energy: -41.070 flat angles P-C4'-P energy: -33.066 tors. eta vs tors. theta energy: -61.485 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: 8 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -681.685070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.685070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.939327 (E_RNA) where: Base-Base interactions energy: -483.671 where: short stacking energy: -203.385 Base-Backbone interact. energy: -0.182 local terms energy: -198.086438 where: bonds (distance) C4'-P energy: -40.068 bonds (distance) P-C4' energy: -31.584 flat angles C4'-P-C4' energy: -38.146 flat angles P-C4'-P energy: -24.733 tors. eta vs tors. theta energy: -63.556 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -667.149762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.149762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.577357 (E_RNA) where: Base-Base interactions energy: -469.038 where: short stacking energy: -183.988 Base-Backbone interact. energy: -0.423 local terms energy: -198.116073 where: bonds (distance) C4'-P energy: -31.671 bonds (distance) P-C4' energy: -39.172 flat angles C4'-P-C4' energy: -42.191 flat angles P-C4'-P energy: -29.288 tors. eta vs tors. theta energy: -55.794 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -676.087649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.087649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.368386 (E_RNA) where: Base-Base interactions energy: -484.696 where: short stacking energy: -214.994 Base-Backbone interact. energy: -1.520 local terms energy: -190.152384 where: bonds (distance) C4'-P energy: -26.654 bonds (distance) P-C4' energy: -39.312 flat angles C4'-P-C4' energy: -38.130 flat angles P-C4'-P energy: -26.380 tors. eta vs tors. theta energy: -59.676 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: 6, replica: 9 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -634.739425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.739425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.502546 (E_RNA) where: Base-Base interactions energy: -446.690 where: short stacking energy: -185.110 Base-Backbone interact. energy: 0.238 local terms energy: -189.050422 where: bonds (distance) C4'-P energy: -30.523 bonds (distance) P-C4' energy: -37.455 flat angles C4'-P-C4' energy: -38.724 flat angles P-C4'-P energy: -32.028 tors. eta vs tors. theta energy: -50.321 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: 10 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -632.912518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.912518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.305820 (E_RNA) where: Base-Base interactions energy: -442.508 where: short stacking energy: -176.779 Base-Backbone interact. energy: 1.015 local terms energy: -191.812512 where: bonds (distance) C4'-P energy: -37.693 bonds (distance) P-C4' energy: -36.240 flat angles C4'-P-C4' energy: -31.814 flat angles P-C4'-P energy: -28.247 tors. eta vs tors. theta energy: -57.818 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -587.650344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.650344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.179202 (E_RNA) where: Base-Base interactions energy: -405.367 where: short stacking energy: -159.613 Base-Backbone interact. energy: -0.301 local terms energy: -182.510984 where: bonds (distance) C4'-P energy: -37.291 bonds (distance) P-C4' energy: -35.439 flat angles C4'-P-C4' energy: -34.259 flat angles P-C4'-P energy: -25.521 tors. eta vs tors. theta energy: -50.001 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: 9, replica: 5 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -545.459500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.459500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.782481 (E_RNA) where: Base-Base interactions energy: -386.733 where: short stacking energy: -151.872 Base-Backbone interact. energy: -0.200 local terms energy: -158.849941 where: bonds (distance) C4'-P energy: -25.583 bonds (distance) P-C4' energy: -28.944 flat angles C4'-P-C4' energy: -28.176 flat angles P-C4'-P energy: -30.448 tors. eta vs tors. theta energy: -45.699 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: 10, replica: 6 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -537.488108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.488108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.000891 (E_RNA) where: Base-Base interactions energy: -378.307 where: short stacking energy: -144.893 Base-Backbone interact. energy: -0.518 local terms energy: -159.175275 where: bonds (distance) C4'-P energy: -31.839 bonds (distance) P-C4' energy: -34.265 flat angles C4'-P-C4' energy: -40.241 flat angles P-C4'-P energy: -11.994 tors. eta vs tors. theta energy: -40.837 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: 3 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -706.285645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.285645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.796173 (E_RNA) where: Base-Base interactions energy: -491.924 where: short stacking energy: -214.737 Base-Backbone interact. energy: -0.019 local terms energy: -214.853650 where: bonds (distance) C4'-P energy: -38.379 bonds (distance) P-C4' energy: -40.676 flat angles C4'-P-C4' energy: -44.420 flat angles P-C4'-P energy: -25.255 tors. eta vs tors. theta energy: -66.123 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: 2, replica: 2 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -687.296590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.296590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.817057 (E_RNA) where: Base-Base interactions energy: -490.318 where: short stacking energy: -207.578 Base-Backbone interact. energy: 0.343 local terms energy: -198.841770 where: bonds (distance) C4'-P energy: -34.795 bonds (distance) P-C4' energy: -32.920 flat angles C4'-P-C4' energy: -41.394 flat angles P-C4'-P energy: -28.175 tors. eta vs tors. theta energy: -61.559 Dist. restrs. and SS energy: 1.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -664.945503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.945503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.943737 (E_RNA) where: Base-Base interactions energy: -467.422 where: short stacking energy: -190.221 Base-Backbone interact. energy: -0.621 local terms energy: -197.900386 where: bonds (distance) C4'-P energy: -38.366 bonds (distance) P-C4' energy: -36.364 flat angles C4'-P-C4' energy: -42.070 flat angles P-C4'-P energy: -24.724 tors. eta vs tors. theta energy: -56.376 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: 4, replica: 8 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -667.485224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.485224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.850350 (E_RNA) where: Base-Base interactions energy: -481.659 where: short stacking energy: -206.511 Base-Backbone interact. energy: 5.338 local terms energy: -191.528707 where: bonds (distance) C4'-P energy: -36.839 bonds (distance) P-C4' energy: -34.303 flat angles C4'-P-C4' energy: -31.465 flat angles P-C4'-P energy: -27.784 tors. eta vs tors. theta energy: -61.138 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: 5, replica: 1 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -658.154426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.154426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.566047 (E_RNA) where: Base-Base interactions energy: -476.181 where: short stacking energy: -197.351 Base-Backbone interact. energy: -1.433 local terms energy: -180.951793 where: bonds (distance) C4'-P energy: -25.228 bonds (distance) P-C4' energy: -34.934 flat angles C4'-P-C4' energy: -40.768 flat angles P-C4'-P energy: -19.696 tors. eta vs tors. theta energy: -60.325 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: 9 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -638.716575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.716575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.224302 (E_RNA) where: Base-Base interactions energy: -471.474 where: short stacking energy: -189.341 Base-Backbone interact. energy: -0.035 local terms energy: -168.715384 where: bonds (distance) C4'-P energy: -30.253 bonds (distance) P-C4' energy: -25.997 flat angles C4'-P-C4' energy: -34.033 flat angles P-C4'-P energy: -20.767 tors. eta vs tors. theta energy: -57.665 Dist. restrs. and SS energy: 1.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -626.092561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.092561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.557848 (E_RNA) where: Base-Base interactions energy: -459.079 where: short stacking energy: -190.069 Base-Backbone interact. energy: -0.103 local terms energy: -167.376150 where: bonds (distance) C4'-P energy: -27.891 bonds (distance) P-C4' energy: -27.320 flat angles C4'-P-C4' energy: -33.423 flat angles P-C4'-P energy: -23.173 tors. eta vs tors. theta energy: -55.569 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: 4 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -589.032848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.032848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.738978 (E_RNA) where: Base-Base interactions energy: -420.267 where: short stacking energy: -165.949 Base-Backbone interact. energy: -0.085 local terms energy: -169.386950 where: bonds (distance) C4'-P energy: -29.730 bonds (distance) P-C4' energy: -37.181 flat angles C4'-P-C4' energy: -39.461 flat angles P-C4'-P energy: -22.882 tors. eta vs tors. theta energy: -40.133 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -551.695590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.695590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.950280 (E_RNA) where: Base-Base interactions energy: -396.495 where: short stacking energy: -164.711 Base-Backbone interact. energy: -0.599 local terms energy: -154.856042 where: bonds (distance) C4'-P energy: -38.362 bonds (distance) P-C4' energy: -29.168 flat angles C4'-P-C4' energy: -32.268 flat angles P-C4'-P energy: -17.666 tors. eta vs tors. theta energy: -37.391 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: 5 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -548.116759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.116759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.170858 (E_RNA) where: Base-Base interactions energy: -415.581 where: short stacking energy: -163.200 Base-Backbone interact. energy: -0.368 local terms energy: -132.221667 where: bonds (distance) C4'-P energy: -19.392 bonds (distance) P-C4' energy: -28.612 flat angles C4'-P-C4' energy: -29.859 flat angles P-C4'-P energy: -16.979 tors. eta vs tors. theta energy: -37.379 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: 1, replica: 3 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -707.454305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.454305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.048013 (E_RNA) where: Base-Base interactions energy: -483.916 where: short stacking energy: -211.294 Base-Backbone interact. energy: -0.022 local terms energy: -224.109426 where: bonds (distance) C4'-P energy: -38.696 bonds (distance) P-C4' energy: -38.484 flat angles C4'-P-C4' energy: -44.513 flat angles P-C4'-P energy: -32.009 tors. eta vs tors. theta energy: -70.408 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: 2 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -686.633377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.633377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.895834 (E_RNA) where: Base-Base interactions energy: -488.309 where: short stacking energy: -203.312 Base-Backbone interact. energy: -0.578 local terms energy: -198.008834 where: bonds (distance) C4'-P energy: -35.002 bonds (distance) P-C4' energy: -32.635 flat angles C4'-P-C4' energy: -38.140 flat angles P-C4'-P energy: -29.394 tors. eta vs tors. theta energy: -62.837 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -664.023959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.023959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.459492 (E_RNA) where: Base-Base interactions energy: -461.254 where: short stacking energy: -179.897 Base-Backbone interact. energy: -0.481 local terms energy: -202.724942 where: bonds (distance) C4'-P energy: -36.340 bonds (distance) P-C4' energy: -37.936 flat angles C4'-P-C4' energy: -41.147 flat angles P-C4'-P energy: -29.531 tors. eta vs tors. theta energy: -57.771 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: 329 Temperature: 1.050000 Total energy: -676.558256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.558256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.665346 (E_RNA) where: Base-Base interactions energy: -485.751 where: short stacking energy: -192.512 Base-Backbone interact. energy: -0.002 local terms energy: -190.911708 where: bonds (distance) C4'-P energy: -28.353 bonds (distance) P-C4' energy: -24.633 flat angles C4'-P-C4' energy: -43.398 flat angles P-C4'-P energy: -29.676 tors. eta vs tors. theta energy: -64.852 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: 8 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -655.827155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.827155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.397548 (E_RNA) where: Base-Base interactions energy: -469.310 where: short stacking energy: -195.589 Base-Backbone interact. energy: -0.011 local terms energy: -187.075785 where: bonds (distance) C4'-P energy: -33.869 bonds (distance) P-C4' energy: -33.227 flat angles C4'-P-C4' energy: -34.288 flat angles P-C4'-P energy: -28.416 tors. eta vs tors. theta energy: -57.275 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: 6, replica: 10 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -652.477207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.477207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.943330 (E_RNA) where: Base-Base interactions energy: -466.421 where: short stacking energy: -200.886 Base-Backbone interact. energy: -0.078 local terms energy: -186.444306 where: bonds (distance) C4'-P energy: -26.290 bonds (distance) P-C4' energy: -40.645 flat angles C4'-P-C4' energy: -44.731 flat angles P-C4'-P energy: -17.132 tors. eta vs tors. theta energy: -57.647 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: 329 Temperature: 1.200000 Total energy: -635.429738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.429738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.877807 (E_RNA) where: Base-Base interactions energy: -459.617 where: short stacking energy: -180.182 Base-Backbone interact. energy: 1.078 local terms energy: -177.339333 where: bonds (distance) C4'-P energy: -35.075 bonds (distance) P-C4' energy: -26.379 flat angles C4'-P-C4' energy: -40.355 flat angles P-C4'-P energy: -15.324 tors. eta vs tors. theta energy: -60.207 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: 4 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -603.620748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.620748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.009773 (E_RNA) where: Base-Base interactions energy: -435.562 where: short stacking energy: -184.907 Base-Backbone interact. energy: 2.178 local terms energy: -170.625250 where: bonds (distance) C4'-P energy: -27.262 bonds (distance) P-C4' energy: -33.481 flat angles C4'-P-C4' energy: -31.318 flat angles P-C4'-P energy: -24.634 tors. eta vs tors. theta energy: -53.930 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: 9, replica: 6 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -561.889004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.889004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.293312 (E_RNA) where: Base-Base interactions energy: -395.870 where: short stacking energy: -153.130 Base-Backbone interact. energy: -0.489 local terms energy: -165.934981 where: bonds (distance) C4'-P energy: -30.778 bonds (distance) P-C4' energy: -32.068 flat angles C4'-P-C4' energy: -30.306 flat angles P-C4'-P energy: -28.205 tors. eta vs tors. theta energy: -44.579 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -557.731189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.731189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.412778 (E_RNA) where: Base-Base interactions energy: -402.022 where: short stacking energy: -158.721 Base-Backbone interact. energy: 0.129 local terms energy: -156.519782 where: bonds (distance) C4'-P energy: -32.919 bonds (distance) P-C4' energy: -28.239 flat angles C4'-P-C4' energy: -32.853 flat angles P-C4'-P energy: -16.662 tors. eta vs tors. theta energy: -45.846 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: 1, replica: 3 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -723.055275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.055275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.350025 (E_RNA) where: Base-Base interactions energy: -500.996 where: short stacking energy: -216.906 Base-Backbone interact. energy: -0.105 local terms energy: -222.249167 where: bonds (distance) C4'-P energy: -39.530 bonds (distance) P-C4' energy: -38.803 flat angles C4'-P-C4' energy: -45.526 flat angles P-C4'-P energy: -31.919 tors. eta vs tors. theta energy: -66.472 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -698.624582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.624582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.758608 (E_RNA) where: Base-Base interactions energy: -483.432 where: short stacking energy: -210.169 Base-Backbone interact. energy: 0.791 local terms energy: -216.117364 where: bonds (distance) C4'-P energy: -40.029 bonds (distance) P-C4' energy: -36.633 flat angles C4'-P-C4' energy: -41.337 flat angles P-C4'-P energy: -32.287 tors. eta vs tors. theta energy: -65.831 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: 7 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -676.141912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.141912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.689795 (E_RNA) where: Base-Base interactions energy: -470.316 where: short stacking energy: -195.526 Base-Backbone interact. energy: -0.076 local terms energy: -206.297453 where: bonds (distance) C4'-P energy: -37.265 bonds (distance) P-C4' energy: -34.691 flat angles C4'-P-C4' energy: -43.219 flat angles P-C4'-P energy: -31.440 tors. eta vs tors. theta energy: -59.682 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -671.146085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.146085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.301356 (E_RNA) where: Base-Base interactions energy: -465.574 where: short stacking energy: -187.032 Base-Backbone interact. energy: 0.216 local terms energy: -205.943595 where: bonds (distance) C4'-P energy: -33.822 bonds (distance) P-C4' energy: -37.939 flat angles C4'-P-C4' energy: -42.987 flat angles P-C4'-P energy: -30.921 tors. eta vs tors. theta energy: -60.275 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: 10 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -676.391165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.391165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.364145 (E_RNA) where: Base-Base interactions energy: -487.317 where: short stacking energy: -199.812 Base-Backbone interact. energy: 0.330 local terms energy: -190.377312 where: bonds (distance) C4'-P energy: -40.430 bonds (distance) P-C4' energy: -29.175 flat angles C4'-P-C4' energy: -33.353 flat angles P-C4'-P energy: -26.513 tors. eta vs tors. theta energy: -60.907 Dist. restrs. and SS energy: 0.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -673.841913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.841913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.467306 (E_RNA) where: Base-Base interactions energy: -473.996 where: short stacking energy: -190.157 Base-Backbone interact. energy: -0.591 local terms energy: -199.880529 where: bonds (distance) C4'-P energy: -36.596 bonds (distance) P-C4' energy: -33.166 flat angles C4'-P-C4' energy: -43.033 flat angles P-C4'-P energy: -29.320 tors. eta vs tors. theta energy: -57.766 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: 4 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -629.863689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.863689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.279713 (E_RNA) where: Base-Base interactions energy: -450.830 where: short stacking energy: -194.599 Base-Backbone interact. energy: -0.101 local terms energy: -179.348754 where: bonds (distance) C4'-P energy: -34.866 bonds (distance) P-C4' energy: -28.546 flat angles C4'-P-C4' energy: -34.852 flat angles P-C4'-P energy: -22.121 tors. eta vs tors. theta energy: -58.963 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -612.184792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.184792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.781607 (E_RNA) where: Base-Base interactions energy: -444.724 where: short stacking energy: -180.653 Base-Backbone interact. energy: -1.167 local terms energy: -167.891113 where: bonds (distance) C4'-P energy: -26.230 bonds (distance) P-C4' energy: -25.769 flat angles C4'-P-C4' energy: -36.695 flat angles P-C4'-P energy: -21.574 tors. eta vs tors. theta energy: -57.624 Dist. restrs. and SS energy: 1.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -578.687079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.687079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.092427 (E_RNA) where: Base-Base interactions energy: -418.639 where: short stacking energy: -168.435 Base-Backbone interact. energy: 1.479 local terms energy: -161.932459 where: bonds (distance) C4'-P energy: -27.706 bonds (distance) P-C4' energy: -30.991 flat angles C4'-P-C4' energy: -36.381 flat angles P-C4'-P energy: -18.294 tors. eta vs tors. theta energy: -48.561 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: 330 Temperature: 1.350000 Total energy: -596.347709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.347709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.013682 (E_RNA) where: Base-Base interactions energy: -409.984 where: short stacking energy: -165.390 Base-Backbone interact. energy: -0.445 local terms energy: -186.584874 where: bonds (distance) C4'-P energy: -34.450 bonds (distance) P-C4' energy: -32.708 flat angles C4'-P-C4' energy: -38.904 flat angles P-C4'-P energy: -26.589 tors. eta vs tors. theta energy: -53.933 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: 3 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -715.766200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.766200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.444673 (E_RNA) where: Base-Base interactions energy: -492.030 where: short stacking energy: -208.568 Base-Backbone interact. energy: -0.446 local terms energy: -223.969079 where: bonds (distance) C4'-P energy: -39.260 bonds (distance) P-C4' energy: -39.667 flat angles C4'-P-C4' energy: -47.205 flat angles P-C4'-P energy: -29.523 tors. eta vs tors. theta energy: -68.314 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: 331 Temperature: 0.950000 Total energy: -682.722384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.722384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.149889 (E_RNA) where: Base-Base interactions energy: -488.881 where: short stacking energy: -200.601 Base-Backbone interact. energy: -0.242 local terms energy: -194.027132 where: bonds (distance) C4'-P energy: -40.067 bonds (distance) P-C4' energy: -32.648 flat angles C4'-P-C4' energy: -40.837 flat angles P-C4'-P energy: -22.013 tors. eta vs tors. theta energy: -58.463 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -683.710380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.710380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.239621 (E_RNA) where: Base-Base interactions energy: -483.213 where: short stacking energy: -216.845 Base-Backbone interact. energy: -0.009 local terms energy: -201.018340 where: bonds (distance) C4'-P energy: -38.322 bonds (distance) P-C4' energy: -28.343 flat angles C4'-P-C4' energy: -40.362 flat angles P-C4'-P energy: -26.925 tors. eta vs tors. theta energy: -67.067 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: 4, replica: 10 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -681.141249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.141249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.487369 (E_RNA) where: Base-Base interactions energy: -491.350 where: short stacking energy: -201.715 Base-Backbone interact. energy: -0.049 local terms energy: -190.088241 where: bonds (distance) C4'-P energy: -33.735 bonds (distance) P-C4' energy: -29.594 flat angles C4'-P-C4' energy: -40.507 flat angles P-C4'-P energy: -22.195 tors. eta vs tors. theta energy: -64.057 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -675.303659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.303659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.670987 (E_RNA) where: Base-Base interactions energy: -477.282 where: short stacking energy: -182.118 Base-Backbone interact. energy: -0.658 local terms energy: -197.730847 where: bonds (distance) C4'-P energy: -35.308 bonds (distance) P-C4' energy: -41.000 flat angles C4'-P-C4' energy: -41.855 flat angles P-C4'-P energy: -25.725 tors. eta vs tors. theta energy: -53.842 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: 6, replica: 8 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -649.863259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.863259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.498025 (E_RNA) where: Base-Base interactions energy: -463.009 where: short stacking energy: -194.712 Base-Backbone interact. energy: -0.007 local terms energy: -187.482267 where: bonds (distance) C4'-P energy: -34.029 bonds (distance) P-C4' energy: -30.243 flat angles C4'-P-C4' energy: -39.733 flat angles P-C4'-P energy: -22.425 tors. eta vs tors. theta energy: -61.052 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -610.057199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.057199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.643807 (E_RNA) where: Base-Base interactions energy: -419.923 where: short stacking energy: -175.719 Base-Backbone interact. energy: -0.561 local terms energy: -190.158953 where: bonds (distance) C4'-P energy: -30.998 bonds (distance) P-C4' energy: -36.934 flat angles C4'-P-C4' energy: -38.812 flat angles P-C4'-P energy: -26.177 tors. eta vs tors. theta energy: -57.238 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: 8, replica: 5 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -581.492881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.492881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.942587 (E_RNA) where: Base-Base interactions energy: -415.594 where: short stacking energy: -163.941 Base-Backbone interact. energy: -0.323 local terms energy: -167.026165 where: bonds (distance) C4'-P energy: -27.240 bonds (distance) P-C4' energy: -28.676 flat angles C4'-P-C4' energy: -39.795 flat angles P-C4'-P energy: -22.297 tors. eta vs tors. theta energy: -49.019 Dist. restrs. and SS energy: 1.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -580.985176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.985176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.784233 (E_RNA) where: Base-Base interactions energy: -406.131 where: short stacking energy: -161.707 Base-Backbone interact. energy: -0.081 local terms energy: -175.572656 where: bonds (distance) C4'-P energy: -31.957 bonds (distance) P-C4' energy: -34.276 flat angles C4'-P-C4' energy: -35.539 flat angles P-C4'-P energy: -27.239 tors. eta vs tors. theta energy: -46.562 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: 6 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -592.479303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.479303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.858176 (E_RNA) where: Base-Base interactions energy: -407.212 where: short stacking energy: -173.588 Base-Backbone interact. energy: -0.353 local terms energy: -185.293707 where: bonds (distance) C4'-P energy: -28.008 bonds (distance) P-C4' energy: -31.507 flat angles C4'-P-C4' energy: -39.806 flat angles P-C4'-P energy: -26.615 tors. eta vs tors. theta energy: -59.357 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: 7 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -715.158321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.158321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.334335 (E_RNA) where: Base-Base interactions energy: -513.369 where: short stacking energy: -201.721 Base-Backbone interact. energy: -0.443 local terms energy: -201.521622 where: bonds (distance) C4'-P energy: -34.468 bonds (distance) P-C4' energy: -34.353 flat angles C4'-P-C4' energy: -48.656 flat angles P-C4'-P energy: -25.477 tors. eta vs tors. theta energy: -58.567 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: 2, replica: 3 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -690.371709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.371709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.729144 (E_RNA) where: Base-Base interactions energy: -483.717 where: short stacking energy: -193.962 Base-Backbone interact. energy: -0.109 local terms energy: -206.903278 where: bonds (distance) C4'-P energy: -35.460 bonds (distance) P-C4' energy: -35.432 flat angles C4'-P-C4' energy: -42.062 flat angles P-C4'-P energy: -27.775 tors. eta vs tors. theta energy: -66.175 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: 10 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -688.366349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.366349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.912723 (E_RNA) where: Base-Base interactions energy: -484.743 where: short stacking energy: -212.072 Base-Backbone interact. energy: 0.466 local terms energy: -204.636264 where: bonds (distance) C4'-P energy: -38.165 bonds (distance) P-C4' energy: -28.369 flat angles C4'-P-C4' energy: -44.112 flat angles P-C4'-P energy: -27.729 tors. eta vs tors. theta energy: -66.262 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: 332 Temperature: 1.050000 Total energy: -678.966448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.966448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.128812 (E_RNA) where: Base-Base interactions energy: -478.560 where: short stacking energy: -207.986 Base-Backbone interact. energy: -0.005 local terms energy: -200.563949 where: bonds (distance) C4'-P energy: -31.873 bonds (distance) P-C4' energy: -31.139 flat angles C4'-P-C4' energy: -39.967 flat angles P-C4'-P energy: -30.774 tors. eta vs tors. theta energy: -66.810 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: 332 Temperature: 1.100000 Total energy: -653.035113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.035113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.121674 (E_RNA) where: Base-Base interactions energy: -463.100 where: short stacking energy: -196.161 Base-Backbone interact. energy: 0.578 local terms energy: -190.599365 where: bonds (distance) C4'-P energy: -34.028 bonds (distance) P-C4' energy: -30.768 flat angles C4'-P-C4' energy: -41.236 flat angles P-C4'-P energy: -25.307 tors. eta vs tors. theta energy: -59.260 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: 1 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -640.393598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.393598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.203437 (E_RNA) where: Base-Base interactions energy: -447.705 where: short stacking energy: -188.114 Base-Backbone interact. energy: -0.205 local terms energy: -193.293823 where: bonds (distance) C4'-P energy: -33.288 bonds (distance) P-C4' energy: -39.509 flat angles C4'-P-C4' energy: -38.083 flat angles P-C4'-P energy: -23.151 tors. eta vs tors. theta energy: -59.263 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: 5 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -598.340407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.340407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.237568 (E_RNA) where: Base-Base interactions energy: -425.082 where: short stacking energy: -181.380 Base-Backbone interact. energy: -0.245 local terms energy: -173.909687 where: bonds (distance) C4'-P energy: -23.360 bonds (distance) P-C4' energy: -33.187 flat angles C4'-P-C4' energy: -36.142 flat angles P-C4'-P energy: -28.061 tors. eta vs tors. theta energy: -53.160 Dist. restrs. and SS energy: 0.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -598.838945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.838945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.202058 (E_RNA) where: Base-Base interactions energy: -439.567 where: short stacking energy: -168.115 Base-Backbone interact. energy: -0.524 local terms energy: -159.110545 where: bonds (distance) C4'-P energy: -19.953 bonds (distance) P-C4' energy: -37.512 flat angles C4'-P-C4' energy: -37.136 flat angles P-C4'-P energy: -14.379 tors. eta vs tors. theta energy: -50.130 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: 9, replica: 6 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -615.763632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.763632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.076867 (E_RNA) where: Base-Base interactions energy: -416.886 where: short stacking energy: -170.994 Base-Backbone interact. energy: -0.040 local terms energy: -199.150382 where: bonds (distance) C4'-P energy: -38.377 bonds (distance) P-C4' energy: -37.279 flat angles C4'-P-C4' energy: -41.473 flat angles P-C4'-P energy: -28.442 tors. eta vs tors. theta energy: -53.580 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: 9 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -570.530000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.530000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.883284 (E_RNA) where: Base-Base interactions energy: -414.063 where: short stacking energy: -163.755 Base-Backbone interact. energy: -0.177 local terms energy: -156.643482 where: bonds (distance) C4'-P energy: -27.000 bonds (distance) P-C4' energy: -24.245 flat angles C4'-P-C4' energy: -42.022 flat angles P-C4'-P energy: -14.590 tors. eta vs tors. theta energy: -48.787 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: 1, replica: 7 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -723.403030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.403030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.718893 (E_RNA) where: Base-Base interactions energy: -521.012 where: short stacking energy: -191.493 Base-Backbone interact. energy: 0.273 local terms energy: -202.979699 where: bonds (distance) C4'-P energy: -33.688 bonds (distance) P-C4' energy: -42.357 flat angles C4'-P-C4' energy: -45.938 flat angles P-C4'-P energy: -26.870 tors. eta vs tors. theta energy: -54.127 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -702.760652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.760652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.037886 (E_RNA) where: Base-Base interactions energy: -493.476 where: short stacking energy: -202.888 Base-Backbone interact. energy: -0.048 local terms energy: -209.513892 where: bonds (distance) C4'-P energy: -34.209 bonds (distance) P-C4' energy: -40.135 flat angles C4'-P-C4' energy: -41.775 flat angles P-C4'-P energy: -26.585 tors. eta vs tors. theta energy: -66.810 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: 10 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -695.615203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.615203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.181131 (E_RNA) where: Base-Base interactions energy: -486.486 where: short stacking energy: -197.904 Base-Backbone interact. energy: -0.215 local terms energy: -209.479851 where: bonds (distance) C4'-P energy: -34.465 bonds (distance) P-C4' energy: -32.443 flat angles C4'-P-C4' energy: -43.545 flat angles P-C4'-P energy: -36.724 tors. eta vs tors. theta energy: -62.303 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -674.817142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.817142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.893873 (E_RNA) where: Base-Base interactions energy: -480.211 where: short stacking energy: -196.566 Base-Backbone interact. energy: -0.005 local terms energy: -194.677333 where: bonds (distance) C4'-P energy: -31.156 bonds (distance) P-C4' energy: -35.060 flat angles C4'-P-C4' energy: -40.505 flat angles P-C4'-P energy: -26.650 tors. eta vs tors. theta energy: -61.305 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: 5, replica: 8 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -644.507580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.507580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.846464 (E_RNA) where: Base-Base interactions energy: -461.841 where: short stacking energy: -196.954 Base-Backbone interact. energy: -0.123 local terms energy: -182.882577 where: bonds (distance) C4'-P energy: -23.837 bonds (distance) P-C4' energy: -34.419 flat angles C4'-P-C4' energy: -43.804 flat angles P-C4'-P energy: -20.859 tors. eta vs tors. theta energy: -59.963 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -631.291111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.291111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.325536 (E_RNA) where: Base-Base interactions energy: -439.705 where: short stacking energy: -181.225 Base-Backbone interact. energy: -0.091 local terms energy: -192.529373 where: bonds (distance) C4'-P energy: -33.601 bonds (distance) P-C4' energy: -37.693 flat angles C4'-P-C4' energy: -33.182 flat angles P-C4'-P energy: -29.712 tors. eta vs tors. theta energy: -58.343 Dist. restrs. and SS energy: 1.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -642.995764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.995764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.673961 (E_RNA) where: Base-Base interactions energy: -456.305 where: short stacking energy: -185.596 Base-Backbone interact. energy: -0.418 local terms energy: -186.951304 where: bonds (distance) C4'-P energy: -29.320 bonds (distance) P-C4' energy: -34.980 flat angles C4'-P-C4' energy: -37.821 flat angles P-C4'-P energy: -25.723 tors. eta vs tors. theta energy: -59.108 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: 8, replica: 6 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -604.447625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.447625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.672703 (E_RNA) where: Base-Base interactions energy: -419.499 where: short stacking energy: -177.085 Base-Backbone interact. energy: 0.170 local terms energy: -185.343952 where: bonds (distance) C4'-P energy: -34.371 bonds (distance) P-C4' energy: -35.657 flat angles C4'-P-C4' energy: -35.210 flat angles P-C4'-P energy: -28.356 tors. eta vs tors. theta energy: -51.751 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: 9, replica: 4 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -609.647559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.647559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.201681 (E_RNA) where: Base-Base interactions energy: -438.590 where: short stacking energy: -182.308 Base-Backbone interact. energy: -0.132 local terms energy: -171.479682 where: bonds (distance) C4'-P energy: -25.958 bonds (distance) P-C4' energy: -21.844 flat angles C4'-P-C4' energy: -40.714 flat angles P-C4'-P energy: -19.452 tors. eta vs tors. theta energy: -63.511 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -540.520128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.520128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.458886 (E_RNA) where: Base-Base interactions energy: -377.761 where: short stacking energy: -152.306 Base-Backbone interact. energy: -0.088 local terms energy: -163.610125 where: bonds (distance) C4'-P energy: -29.623 bonds (distance) P-C4' energy: -26.315 flat angles C4'-P-C4' energy: -39.343 flat angles P-C4'-P energy: -27.893 tors. eta vs tors. theta energy: -40.435 Dist. restrs. and SS energy: 0.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -700.659056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.659056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.772011 (E_RNA) where: Base-Base interactions energy: -501.432 where: short stacking energy: -198.485 Base-Backbone interact. energy: -0.498 local terms energy: -198.841718 where: bonds (distance) C4'-P energy: -35.208 bonds (distance) P-C4' energy: -33.056 flat angles C4'-P-C4' energy: -41.580 flat angles P-C4'-P energy: -32.106 tors. eta vs tors. theta energy: -56.893 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: 3 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -711.697343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.697343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.256944 (E_RNA) where: Base-Base interactions energy: -495.689 where: short stacking energy: -203.070 Base-Backbone interact. energy: -0.646 local terms energy: -215.921889 where: bonds (distance) C4'-P energy: -42.118 bonds (distance) P-C4' energy: -33.321 flat angles C4'-P-C4' energy: -39.990 flat angles P-C4'-P energy: -34.279 tors. eta vs tors. theta energy: -66.213 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: 2 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -672.912596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.912596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.393862 (E_RNA) where: Base-Base interactions energy: -475.584 where: short stacking energy: -198.222 Base-Backbone interact. energy: -0.240 local terms energy: -197.569898 where: bonds (distance) C4'-P energy: -27.773 bonds (distance) P-C4' energy: -38.207 flat angles C4'-P-C4' energy: -44.231 flat angles P-C4'-P energy: -29.730 tors. eta vs tors. theta energy: -57.629 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: 4, replica: 10 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -668.256792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.256792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.513466 (E_RNA) where: Base-Base interactions energy: -460.420 where: short stacking energy: -196.033 Base-Backbone interact. energy: -0.007 local terms energy: -208.086614 where: bonds (distance) C4'-P energy: -39.414 bonds (distance) P-C4' energy: -36.823 flat angles C4'-P-C4' energy: -40.541 flat angles P-C4'-P energy: -28.583 tors. eta vs tors. theta energy: -62.725 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: 5, replica: 8 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -655.086451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.086451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.603452 (E_RNA) where: Base-Base interactions energy: -451.987 where: short stacking energy: -198.290 Base-Backbone interact. energy: -0.019 local terms energy: -203.598006 where: bonds (distance) C4'-P energy: -37.090 bonds (distance) P-C4' energy: -37.642 flat angles C4'-P-C4' energy: -42.766 flat angles P-C4'-P energy: -25.253 tors. eta vs tors. theta energy: -60.848 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -635.108023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.108023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.482804 (E_RNA) where: Base-Base interactions energy: -448.664 where: short stacking energy: -176.813 Base-Backbone interact. energy: -0.045 local terms energy: -186.772991 where: bonds (distance) C4'-P energy: -36.336 bonds (distance) P-C4' energy: -31.730 flat angles C4'-P-C4' energy: -41.279 flat angles P-C4'-P energy: -21.683 tors. eta vs tors. theta energy: -55.745 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: 6 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -620.844873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.844873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.480482 (E_RNA) where: Base-Base interactions energy: -436.842 where: short stacking energy: -179.443 Base-Backbone interact. energy: 0.064 local terms energy: -184.702016 where: bonds (distance) C4'-P energy: -21.570 bonds (distance) P-C4' energy: -43.518 flat angles C4'-P-C4' energy: -37.093 flat angles P-C4'-P energy: -28.837 tors. eta vs tors. theta energy: -53.684 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: 8, replica: 1 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -625.926471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.926471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.245759 (E_RNA) where: Base-Base interactions energy: -442.140 where: short stacking energy: -189.419 Base-Backbone interact. energy: 0.019 local terms energy: -184.124205 where: bonds (distance) C4'-P energy: -37.085 bonds (distance) P-C4' energy: -28.525 flat angles C4'-P-C4' energy: -32.013 flat angles P-C4'-P energy: -29.416 tors. eta vs tors. theta energy: -57.086 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -592.365350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.365350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.870428 (E_RNA) where: Base-Base interactions energy: -424.819 where: short stacking energy: -160.239 Base-Backbone interact. energy: 0.026 local terms energy: -168.076815 where: bonds (distance) C4'-P energy: -28.392 bonds (distance) P-C4' energy: -30.068 flat angles C4'-P-C4' energy: -33.481 flat angles P-C4'-P energy: -27.377 tors. eta vs tors. theta energy: -48.759 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -528.681280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.681280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.031663 (E_RNA) where: Base-Base interactions energy: -393.046 where: short stacking energy: -148.319 Base-Backbone interact. energy: 0.790 local terms energy: -136.774927 where: bonds (distance) C4'-P energy: -21.899 bonds (distance) P-C4' energy: -24.156 flat angles C4'-P-C4' energy: -36.124 flat angles P-C4'-P energy: -20.518 tors. eta vs tors. theta energy: -34.077 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: 7 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -702.085566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.085566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.445889 (E_RNA) where: Base-Base interactions energy: -497.353 where: short stacking energy: -202.347 Base-Backbone interact. energy: -0.915 local terms energy: -204.177904 where: bonds (distance) C4'-P energy: -32.272 bonds (distance) P-C4' energy: -38.998 flat angles C4'-P-C4' energy: -46.077 flat angles P-C4'-P energy: -27.539 tors. eta vs tors. theta energy: -59.292 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -697.381647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.381647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.498353 (E_RNA) where: Base-Base interactions energy: -488.733 where: short stacking energy: -201.308 Base-Backbone interact. energy: -0.638 local terms energy: -208.128109 where: bonds (distance) C4'-P energy: -36.921 bonds (distance) P-C4' energy: -35.382 flat angles C4'-P-C4' energy: -42.859 flat angles P-C4'-P energy: -29.208 tors. eta vs tors. theta energy: -63.758 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: 2 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -681.574765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.574765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.951545 (E_RNA) where: Base-Base interactions energy: -488.538 where: short stacking energy: -205.871 Base-Backbone interact. energy: -0.188 local terms energy: -193.225515 where: bonds (distance) C4'-P energy: -33.954 bonds (distance) P-C4' energy: -35.694 flat angles C4'-P-C4' energy: -32.275 flat angles P-C4'-P energy: -32.793 tors. eta vs tors. theta energy: -58.510 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: 4, replica: 8 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -658.847076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.847076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.015144 (E_RNA) where: Base-Base interactions energy: -459.831 where: short stacking energy: -194.912 Base-Backbone interact. energy: -0.082 local terms energy: -199.102289 where: bonds (distance) C4'-P energy: -34.793 bonds (distance) P-C4' energy: -35.197 flat angles C4'-P-C4' energy: -41.483 flat angles P-C4'-P energy: -27.193 tors. eta vs tors. theta energy: -60.436 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -656.694897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.694897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.518131 (E_RNA) where: Base-Base interactions energy: -459.874 where: short stacking energy: -203.894 Base-Backbone interact. energy: -0.057 local terms energy: -197.586823 where: bonds (distance) C4'-P energy: -38.393 bonds (distance) P-C4' energy: -32.839 flat angles C4'-P-C4' energy: -37.497 flat angles P-C4'-P energy: -25.678 tors. eta vs tors. theta energy: -63.181 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: 5 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -650.877597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.877597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.273405 (E_RNA) where: Base-Base interactions energy: -457.655 where: short stacking energy: -180.342 Base-Backbone interact. energy: -0.197 local terms energy: -193.422031 where: bonds (distance) C4'-P energy: -35.002 bonds (distance) P-C4' energy: -30.616 flat angles C4'-P-C4' energy: -40.019 flat angles P-C4'-P energy: -30.981 tors. eta vs tors. theta energy: -56.805 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: 7, replica: 6 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -616.764945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.764945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.016975 (E_RNA) where: Base-Base interactions energy: -429.883 where: short stacking energy: -171.672 Base-Backbone interact. energy: 0.105 local terms energy: -187.238440 where: bonds (distance) C4'-P energy: -34.288 bonds (distance) P-C4' energy: -29.304 flat angles C4'-P-C4' energy: -40.833 flat angles P-C4'-P energy: -25.686 tors. eta vs tors. theta energy: -57.128 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: 1 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -616.797983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.797983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.256555 (E_RNA) where: Base-Base interactions energy: -429.361 where: short stacking energy: -175.047 Base-Backbone interact. energy: -0.009 local terms energy: -187.886271 where: bonds (distance) C4'-P energy: -33.090 bonds (distance) P-C4' energy: -29.772 flat angles C4'-P-C4' energy: -45.271 flat angles P-C4'-P energy: -24.982 tors. eta vs tors. theta energy: -54.772 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -603.039329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.039329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.249393 (E_RNA) where: Base-Base interactions energy: -428.689 where: short stacking energy: -174.614 Base-Backbone interact. energy: -0.468 local terms energy: -174.091774 where: bonds (distance) C4'-P energy: -33.772 bonds (distance) P-C4' energy: -29.238 flat angles C4'-P-C4' energy: -37.322 flat angles P-C4'-P energy: -25.385 tors. eta vs tors. theta energy: -48.374 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: 10, replica: 9 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -538.893916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.893916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.434316 (E_RNA) where: Base-Base interactions energy: -374.021 where: short stacking energy: -156.143 Base-Backbone interact. energy: -1.699 local terms energy: -164.714297 where: bonds (distance) C4'-P energy: -33.668 bonds (distance) P-C4' energy: -27.248 flat angles C4'-P-C4' energy: -35.768 flat angles P-C4'-P energy: -22.772 tors. eta vs tors. theta energy: -45.258 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: 7 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -708.090723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.090723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.188552 (E_RNA) where: Base-Base interactions energy: -497.608 where: short stacking energy: -198.031 Base-Backbone interact. energy: -1.235 local terms energy: -209.345829 where: bonds (distance) C4'-P energy: -42.247 bonds (distance) P-C4' energy: -36.504 flat angles C4'-P-C4' energy: -40.200 flat angles P-C4'-P energy: -32.515 tors. eta vs tors. theta energy: -57.880 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -704.525763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.525763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.869586 (E_RNA) where: Base-Base interactions energy: -496.219 where: short stacking energy: -216.693 Base-Backbone interact. energy: -0.064 local terms energy: -208.586404 where: bonds (distance) C4'-P energy: -29.884 bonds (distance) P-C4' energy: -38.709 flat angles C4'-P-C4' energy: -40.052 flat angles P-C4'-P energy: -30.714 tors. eta vs tors. theta energy: -69.228 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: 2 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -689.562421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.562421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.603691 (E_RNA) where: Base-Base interactions energy: -488.630 where: short stacking energy: -194.340 Base-Backbone interact. energy: -1.031 local terms energy: -199.943337 where: bonds (distance) C4'-P energy: -34.659 bonds (distance) P-C4' energy: -31.597 flat angles C4'-P-C4' energy: -41.155 flat angles P-C4'-P energy: -32.475 tors. eta vs tors. theta energy: -60.057 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: 4, replica: 8 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -654.924769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.924769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.370192 (E_RNA) where: Base-Base interactions energy: -453.335 where: short stacking energy: -188.655 Base-Backbone interact. energy: 0.133 local terms energy: -202.168406 where: bonds (distance) C4'-P energy: -43.756 bonds (distance) P-C4' energy: -34.610 flat angles C4'-P-C4' energy: -42.663 flat angles P-C4'-P energy: -24.375 tors. eta vs tors. theta energy: -56.764 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: 336 Temperature: 1.100000 Total energy: -637.683258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.683258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.690300 (E_RNA) where: Base-Base interactions energy: -456.314 where: short stacking energy: -187.229 Base-Backbone interact. energy: -0.196 local terms energy: -182.180645 where: bonds (distance) C4'-P energy: -30.847 bonds (distance) P-C4' energy: -34.506 flat angles C4'-P-C4' energy: -41.424 flat angles P-C4'-P energy: -21.034 tors. eta vs tors. theta energy: -54.370 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: 6, replica: 10 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -638.057292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.057292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.640553 (E_RNA) where: Base-Base interactions energy: -446.484 where: short stacking energy: -182.052 Base-Backbone interact. energy: -0.118 local terms energy: -192.038560 where: bonds (distance) C4'-P energy: -28.370 bonds (distance) P-C4' energy: -37.469 flat angles C4'-P-C4' energy: -36.889 flat angles P-C4'-P energy: -30.049 tors. eta vs tors. theta energy: -59.262 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: 6 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -634.793264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.793264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.690789 (E_RNA) where: Base-Base interactions energy: -438.628 where: short stacking energy: -194.941 Base-Backbone interact. energy: 1.133 local terms energy: -198.196006 where: bonds (distance) C4'-P energy: -38.255 bonds (distance) P-C4' energy: -30.912 flat angles C4'-P-C4' energy: -41.467 flat angles P-C4'-P energy: -29.678 tors. eta vs tors. theta energy: -57.884 Dist. restrs. and SS energy: 0.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -618.523195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.523195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.970785 (E_RNA) where: Base-Base interactions energy: -443.631 where: short stacking energy: -177.524 Base-Backbone interact. energy: -0.099 local terms energy: -175.241127 where: bonds (distance) C4'-P energy: -23.219 bonds (distance) P-C4' energy: -33.191 flat angles C4'-P-C4' energy: -38.900 flat angles P-C4'-P energy: -25.385 tors. eta vs tors. theta energy: -54.546 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: 9, replica: 4 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -615.065844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.065844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.407290 (E_RNA) where: Base-Base interactions energy: -433.659 where: short stacking energy: -169.573 Base-Backbone interact. energy: 1.757 local terms energy: -183.504947 where: bonds (distance) C4'-P energy: -33.914 bonds (distance) P-C4' energy: -35.328 flat angles C4'-P-C4' energy: -38.905 flat angles P-C4'-P energy: -18.376 tors. eta vs tors. theta energy: -56.981 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: 10, replica: 9 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -531.367704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.367704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.099679 (E_RNA) where: Base-Base interactions energy: -377.015 where: short stacking energy: -142.262 Base-Backbone interact. energy: -0.536 local terms energy: -154.548055 where: bonds (distance) C4'-P energy: -23.217 bonds (distance) P-C4' energy: -33.754 flat angles C4'-P-C4' energy: -37.570 flat angles P-C4'-P energy: -23.664 tors. eta vs tors. theta energy: -36.343 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: 1, replica: 7 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -695.854889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.854889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.973078 (E_RNA) where: Base-Base interactions energy: -497.044 where: short stacking energy: -206.200 Base-Backbone interact. energy: -0.480 local terms energy: -198.449380 where: bonds (distance) C4'-P energy: -28.452 bonds (distance) P-C4' energy: -36.852 flat angles C4'-P-C4' energy: -41.528 flat angles P-C4'-P energy: -30.195 tors. eta vs tors. theta energy: -61.423 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: 2, replica: 3 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -699.398258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.398258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.743578 (E_RNA) where: Base-Base interactions energy: -486.914 where: short stacking energy: -213.746 Base-Backbone interact. energy: -0.855 local terms energy: -211.974293 where: bonds (distance) C4'-P energy: -38.115 bonds (distance) P-C4' energy: -36.832 flat angles C4'-P-C4' energy: -46.992 flat angles P-C4'-P energy: -27.424 tors. eta vs tors. theta energy: -62.612 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: 2 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -683.160722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.160722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.509571 (E_RNA) where: Base-Base interactions energy: -494.355 where: short stacking energy: -203.009 Base-Backbone interact. energy: -0.534 local terms energy: -188.620236 where: bonds (distance) C4'-P energy: -32.474 bonds (distance) P-C4' energy: -36.037 flat angles C4'-P-C4' energy: -41.608 flat angles P-C4'-P energy: -19.430 tors. eta vs tors. theta energy: -59.071 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -682.937431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.937431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.492135 (E_RNA) where: Base-Base interactions energy: -481.021 where: short stacking energy: -197.725 Base-Backbone interact. energy: 0.823 local terms energy: -203.293885 where: bonds (distance) C4'-P energy: -32.946 bonds (distance) P-C4' energy: -37.071 flat angles C4'-P-C4' energy: -45.264 flat angles P-C4'-P energy: -27.630 tors. eta vs tors. theta energy: -60.382 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: 5 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -646.130576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.130576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.696107 (E_RNA) where: Base-Base interactions energy: -447.907 where: short stacking energy: -190.936 Base-Backbone interact. energy: 0.355 local terms energy: -199.144549 where: bonds (distance) C4'-P energy: -28.176 bonds (distance) P-C4' energy: -34.819 flat angles C4'-P-C4' energy: -43.995 flat angles P-C4'-P energy: -29.330 tors. eta vs tors. theta energy: -62.824 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -622.603866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.603866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.806059 (E_RNA) where: Base-Base interactions energy: -461.280 where: short stacking energy: -193.981 Base-Backbone interact. energy: -0.154 local terms energy: -161.372874 where: bonds (distance) C4'-P energy: -24.683 bonds (distance) P-C4' energy: -27.242 flat angles C4'-P-C4' energy: -32.609 flat angles P-C4'-P energy: -24.984 tors. eta vs tors. theta energy: -51.855 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -637.701798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.701798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.847688 (E_RNA) where: Base-Base interactions energy: -458.217 where: short stacking energy: -196.462 Base-Backbone interact. energy: -0.040 local terms energy: -179.590598 where: bonds (distance) C4'-P energy: -32.892 bonds (distance) P-C4' energy: -23.142 flat angles C4'-P-C4' energy: -36.605 flat angles P-C4'-P energy: -27.463 tors. eta vs tors. theta energy: -59.488 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: 4 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -622.974814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.974814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.383832 (E_RNA) where: Base-Base interactions energy: -439.996 where: short stacking energy: -175.381 Base-Backbone interact. energy: -0.026 local terms energy: -183.362144 where: bonds (distance) C4'-P energy: -29.221 bonds (distance) P-C4' energy: -35.489 flat angles C4'-P-C4' energy: -35.218 flat angles P-C4'-P energy: -20.831 tors. eta vs tors. theta energy: -62.603 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: 9, replica: 1 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -620.854701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.854701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.309273 (E_RNA) where: Base-Base interactions energy: -443.137 where: short stacking energy: -180.456 Base-Backbone interact. energy: -0.097 local terms energy: -178.074945 where: bonds (distance) C4'-P energy: -22.826 bonds (distance) P-C4' energy: -34.590 flat angles C4'-P-C4' energy: -38.654 flat angles P-C4'-P energy: -26.219 tors. eta vs tors. theta energy: -55.787 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: 9 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -521.045962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.045962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.758338 (E_RNA) where: Base-Base interactions energy: -380.391 where: short stacking energy: -142.148 Base-Backbone interact. energy: -0.768 local terms energy: -140.598917 where: bonds (distance) C4'-P energy: -28.778 bonds (distance) P-C4' energy: -28.895 flat angles C4'-P-C4' energy: -29.184 flat angles P-C4'-P energy: -16.335 tors. eta vs tors. theta energy: -37.406 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -711.528291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.528291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.956878 (E_RNA) where: Base-Base interactions energy: -496.446 where: short stacking energy: -207.348 Base-Backbone interact. energy: -0.258 local terms energy: -215.252883 where: bonds (distance) C4'-P energy: -36.064 bonds (distance) P-C4' energy: -40.670 flat angles C4'-P-C4' energy: -41.225 flat angles P-C4'-P energy: -30.979 tors. eta vs tors. theta energy: -66.315 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: 2, replica: 7 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -680.430763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.430763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.983522 (E_RNA) where: Base-Base interactions energy: -480.801 where: short stacking energy: -193.445 Base-Backbone interact. energy: 0.353 local terms energy: -200.536157 where: bonds (distance) C4'-P energy: -39.212 bonds (distance) P-C4' energy: -35.966 flat angles C4'-P-C4' energy: -39.652 flat angles P-C4'-P energy: -27.840 tors. eta vs tors. theta energy: -57.866 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -692.019112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.019112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.365981 (E_RNA) where: Base-Base interactions energy: -481.409 where: short stacking energy: -198.855 Base-Backbone interact. energy: -0.113 local terms energy: -210.843693 where: bonds (distance) C4'-P energy: -37.351 bonds (distance) P-C4' energy: -38.386 flat angles C4'-P-C4' energy: -42.496 flat angles P-C4'-P energy: -29.553 tors. eta vs tors. theta energy: -63.057 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: 2 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -670.205323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.205323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.532713 (E_RNA) where: Base-Base interactions energy: -477.472 where: short stacking energy: -186.856 Base-Backbone interact. energy: 2.458 local terms energy: -195.518597 where: bonds (distance) C4'-P energy: -39.675 bonds (distance) P-C4' energy: -32.417 flat angles C4'-P-C4' energy: -40.369 flat angles P-C4'-P energy: -25.277 tors. eta vs tors. theta energy: -57.780 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: 6 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -639.188794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.188794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.503928 (E_RNA) where: Base-Base interactions energy: -446.558 where: short stacking energy: -173.784 Base-Backbone interact. energy: -1.005 local terms energy: -191.940578 where: bonds (distance) C4'-P energy: -34.139 bonds (distance) P-C4' energy: -38.355 flat angles C4'-P-C4' energy: -34.822 flat angles P-C4'-P energy: -27.667 tors. eta vs tors. theta energy: -56.958 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -648.248893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.248893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.019937 (E_RNA) where: Base-Base interactions energy: -461.061 where: short stacking energy: -190.680 Base-Backbone interact. energy: 1.296 local terms energy: -189.254711 where: bonds (distance) C4'-P energy: -36.169 bonds (distance) P-C4' energy: -31.358 flat angles C4'-P-C4' energy: -38.490 flat angles P-C4'-P energy: -25.383 tors. eta vs tors. theta energy: -57.855 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: 7, replica: 4 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -609.005443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.005443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.270451 (E_RNA) where: Base-Base interactions energy: -426.583 where: short stacking energy: -160.616 Base-Backbone interact. energy: -0.249 local terms energy: -182.439022 where: bonds (distance) C4'-P energy: -34.810 bonds (distance) P-C4' energy: -39.376 flat angles C4'-P-C4' energy: -31.849 flat angles P-C4'-P energy: -23.930 tors. eta vs tors. theta energy: -52.474 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -602.205368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.205368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.729048 (E_RNA) where: Base-Base interactions energy: -435.914 where: short stacking energy: -170.562 Base-Backbone interact. energy: -0.080 local terms energy: -166.735574 where: bonds (distance) C4'-P energy: -26.689 bonds (distance) P-C4' energy: -24.484 flat angles C4'-P-C4' energy: -36.971 flat angles P-C4'-P energy: -26.864 tors. eta vs tors. theta energy: -51.726 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -591.562609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.562609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.917417 (E_RNA) where: Base-Base interactions energy: -419.851 where: short stacking energy: -166.896 Base-Backbone interact. energy: -0.214 local terms energy: -171.852659 where: bonds (distance) C4'-P energy: -21.518 bonds (distance) P-C4' energy: -34.601 flat angles C4'-P-C4' energy: -40.345 flat angles P-C4'-P energy: -28.838 tors. eta vs tors. theta energy: -46.551 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: 10, replica: 9 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -532.556918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.556918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.854157 (E_RNA) where: Base-Base interactions energy: -378.542 where: short stacking energy: -142.821 Base-Backbone interact. energy: 0.069 local terms energy: -154.381141 where: bonds (distance) C4'-P energy: -32.940 bonds (distance) P-C4' energy: -32.787 flat angles C4'-P-C4' energy: -32.227 flat angles P-C4'-P energy: -26.623 tors. eta vs tors. theta energy: -29.804 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: 1, replica: 3 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -711.269458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.269458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.667222 (E_RNA) where: Base-Base interactions energy: -495.611 where: short stacking energy: -215.455 Base-Backbone interact. energy: -0.015 local terms energy: -216.040784 where: bonds (distance) C4'-P energy: -34.673 bonds (distance) P-C4' energy: -37.223 flat angles C4'-P-C4' energy: -43.012 flat angles P-C4'-P energy: -34.775 tors. eta vs tors. theta energy: -66.357 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: 339 Temperature: 0.950000 Total energy: -690.633578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.633578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.850925 (E_RNA) where: Base-Base interactions energy: -478.533 where: short stacking energy: -195.539 Base-Backbone interact. energy: -0.328 local terms energy: -211.990021 where: bonds (distance) C4'-P energy: -34.570 bonds (distance) P-C4' energy: -41.262 flat angles C4'-P-C4' energy: -42.641 flat angles P-C4'-P energy: -31.626 tors. eta vs tors. theta energy: -61.890 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -668.217498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.217498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.702550 (E_RNA) where: Base-Base interactions energy: -470.466 where: short stacking energy: -186.697 Base-Backbone interact. energy: -0.305 local terms energy: -197.931095 where: bonds (distance) C4'-P energy: -35.766 bonds (distance) P-C4' energy: -31.379 flat angles C4'-P-C4' energy: -44.919 flat angles P-C4'-P energy: -31.574 tors. eta vs tors. theta energy: -54.293 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: 4, replica: 2 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -682.469935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.469935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.524888 (E_RNA) where: Base-Base interactions energy: -468.108 where: short stacking energy: -188.742 Base-Backbone interact. energy: -0.183 local terms energy: -214.233866 where: bonds (distance) C4'-P energy: -37.369 bonds (distance) P-C4' energy: -38.360 flat angles C4'-P-C4' energy: -45.117 flat angles P-C4'-P energy: -31.497 tors. eta vs tors. theta energy: -61.890 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -645.294296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.294296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.502271 (E_RNA) where: Base-Base interactions energy: -459.801 where: short stacking energy: -190.697 Base-Backbone interact. energy: -0.258 local terms energy: -185.442750 where: bonds (distance) C4'-P energy: -30.599 bonds (distance) P-C4' energy: -29.982 flat angles C4'-P-C4' energy: -41.932 flat angles P-C4'-P energy: -25.146 tors. eta vs tors. theta energy: -57.784 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: 6, replica: 5 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -649.197999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.197999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.638583 (E_RNA) where: Base-Base interactions energy: -458.794 where: short stacking energy: -190.166 Base-Backbone interact. energy: 0.344 local terms energy: -191.189140 where: bonds (distance) C4'-P energy: -35.933 bonds (distance) P-C4' energy: -39.196 flat angles C4'-P-C4' energy: -35.413 flat angles P-C4'-P energy: -20.286 tors. eta vs tors. theta energy: -60.362 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -617.690735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.690735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.011896 (E_RNA) where: Base-Base interactions energy: -427.599 where: short stacking energy: -170.068 Base-Backbone interact. energy: -0.064 local terms energy: -190.348587 where: bonds (distance) C4'-P energy: -32.837 bonds (distance) P-C4' energy: -36.585 flat angles C4'-P-C4' energy: -39.065 flat angles P-C4'-P energy: -27.897 tors. eta vs tors. theta energy: -53.965 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: 10 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -594.362264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.362264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.802299 (E_RNA) where: Base-Base interactions energy: -415.813 where: short stacking energy: -154.152 Base-Backbone interact. energy: -0.101 local terms energy: -178.888325 where: bonds (distance) C4'-P energy: -31.965 bonds (distance) P-C4' energy: -27.918 flat angles C4'-P-C4' energy: -42.875 flat angles P-C4'-P energy: -26.613 tors. eta vs tors. theta energy: -49.517 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -592.256035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.256035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.011228 (E_RNA) where: Base-Base interactions energy: -431.818 where: short stacking energy: -172.702 Base-Backbone interact. energy: 1.473 local terms energy: -162.665814 where: bonds (distance) C4'-P energy: -21.029 bonds (distance) P-C4' energy: -30.287 flat angles C4'-P-C4' energy: -33.562 flat angles P-C4'-P energy: -24.155 tors. eta vs tors. theta energy: -53.633 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: 10, replica: 9 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -564.422857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.422857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.626464 (E_RNA) where: Base-Base interactions energy: -392.760 where: short stacking energy: -150.959 Base-Backbone interact. energy: -0.377 local terms energy: -171.489703 where: bonds (distance) C4'-P energy: -29.143 bonds (distance) P-C4' energy: -36.149 flat angles C4'-P-C4' energy: -35.456 flat angles P-C4'-P energy: -21.209 tors. eta vs tors. theta energy: -49.533 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: 1, replica: 3 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -708.878228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.878228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.389773 (E_RNA) where: Base-Base interactions energy: -497.161 where: short stacking energy: -207.048 Base-Backbone interact. energy: -0.021 local terms energy: -212.208133 where: bonds (distance) C4'-P energy: -42.841 bonds (distance) P-C4' energy: -34.597 flat angles C4'-P-C4' energy: -43.855 flat angles P-C4'-P energy: -28.704 tors. eta vs tors. theta energy: -62.211 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: 2, replica: 8 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -688.789800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.789800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.108288 (E_RNA) where: Base-Base interactions energy: -492.120 where: short stacking energy: -193.135 Base-Backbone interact. energy: -0.890 local terms energy: -196.098288 where: bonds (distance) C4'-P energy: -30.411 bonds (distance) P-C4' energy: -38.581 flat angles C4'-P-C4' energy: -46.368 flat angles P-C4'-P energy: -23.553 tors. eta vs tors. theta energy: -57.185 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: 340 Temperature: 1.000000 Total energy: -663.804435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.804435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.117724 (E_RNA) where: Base-Base interactions energy: -465.976 where: short stacking energy: -185.175 Base-Backbone interact. energy: -0.129 local terms energy: -198.013139 where: bonds (distance) C4'-P energy: -34.868 bonds (distance) P-C4' energy: -34.320 flat angles C4'-P-C4' energy: -42.131 flat angles P-C4'-P energy: -33.984 tors. eta vs tors. theta energy: -52.710 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: 2 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -684.315135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.315135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.068849 (E_RNA) where: Base-Base interactions energy: -480.410 where: short stacking energy: -193.209 Base-Backbone interact. energy: -0.143 local terms energy: -204.515460 where: bonds (distance) C4'-P energy: -38.669 bonds (distance) P-C4' energy: -34.799 flat angles C4'-P-C4' energy: -44.705 flat angles P-C4'-P energy: -28.199 tors. eta vs tors. theta energy: -58.143 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -655.656479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.656479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.180389 (E_RNA) where: Base-Base interactions energy: -473.711 where: short stacking energy: -192.843 Base-Backbone interact. energy: -0.011 local terms energy: -182.458626 where: bonds (distance) C4'-P energy: -27.909 bonds (distance) P-C4' energy: -27.424 flat angles C4'-P-C4' energy: -43.367 flat angles P-C4'-P energy: -23.051 tors. eta vs tors. theta energy: -60.708 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -661.274688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.274688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.775471 (E_RNA) where: Base-Base interactions energy: -468.216 where: short stacking energy: -195.135 Base-Backbone interact. energy: -0.044 local terms energy: -193.515358 where: bonds (distance) C4'-P energy: -33.664 bonds (distance) P-C4' energy: -34.187 flat angles C4'-P-C4' energy: -37.892 flat angles P-C4'-P energy: -26.237 tors. eta vs tors. theta energy: -61.536 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: 7, replica: 4 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -602.159156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.159156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.908041 (E_RNA) where: Base-Base interactions energy: -425.867 where: short stacking energy: -155.285 Base-Backbone interact. energy: 0.178 local terms energy: -177.219060 where: bonds (distance) C4'-P energy: -32.979 bonds (distance) P-C4' energy: -33.104 flat angles C4'-P-C4' energy: -38.033 flat angles P-C4'-P energy: -18.711 tors. eta vs tors. theta energy: -54.394 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: 8, replica: 10 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -618.051101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.051101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.779693 (E_RNA) where: Base-Base interactions energy: -443.622 where: short stacking energy: -179.336 Base-Backbone interact. energy: -0.158 local terms energy: -175.000512 where: bonds (distance) C4'-P energy: -33.880 bonds (distance) P-C4' energy: -30.811 flat angles C4'-P-C4' energy: -32.604 flat angles P-C4'-P energy: -26.314 tors. eta vs tors. theta energy: -51.392 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: 340 Temperature: 1.300000 Total energy: -572.532458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.532458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.914255 (E_RNA) where: Base-Base interactions energy: -399.792 where: short stacking energy: -158.574 Base-Backbone interact. energy: -0.466 local terms energy: -172.656023 where: bonds (distance) C4'-P energy: -27.048 bonds (distance) P-C4' energy: -41.789 flat angles C4'-P-C4' energy: -35.586 flat angles P-C4'-P energy: -24.005 tors. eta vs tors. theta energy: -44.229 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: 10, replica: 9 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -546.289988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.289988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.930425 (E_RNA) where: Base-Base interactions energy: -396.122 where: short stacking energy: -152.111 Base-Backbone interact. energy: -0.144 local terms energy: -150.664570 where: bonds (distance) C4'-P energy: -28.762 bonds (distance) P-C4' energy: -30.727 flat angles C4'-P-C4' energy: -30.226 flat angles P-C4'-P energy: -19.617 tors. eta vs tors. theta energy: -41.332 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: 3 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -708.622960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.622960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.052544 (E_RNA) where: Base-Base interactions energy: -486.539 where: short stacking energy: -199.890 Base-Backbone interact. energy: 2.478 local terms energy: -224.991132 where: bonds (distance) C4'-P energy: -41.929 bonds (distance) P-C4' energy: -43.408 flat angles C4'-P-C4' energy: -40.100 flat angles P-C4'-P energy: -34.812 tors. eta vs tors. theta energy: -64.743 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -692.061565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.061565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.807299 (E_RNA) where: Base-Base interactions energy: -489.641 where: short stacking energy: -205.094 Base-Backbone interact. energy: -0.737 local terms energy: -202.429198 where: bonds (distance) C4'-P energy: -34.314 bonds (distance) P-C4' energy: -31.992 flat angles C4'-P-C4' energy: -43.016 flat angles P-C4'-P energy: -32.321 tors. eta vs tors. theta energy: -60.786 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: 8 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -698.329876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.329876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.696134 (E_RNA) where: Base-Base interactions energy: -498.172 where: short stacking energy: -205.127 Base-Backbone interact. energy: -0.057 local terms energy: -200.467122 where: bonds (distance) C4'-P energy: -29.477 bonds (distance) P-C4' energy: -32.801 flat angles C4'-P-C4' energy: -44.718 flat angles P-C4'-P energy: -31.829 tors. eta vs tors. theta energy: -61.643 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: 2 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -677.212634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.212634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.745610 (E_RNA) where: Base-Base interactions energy: -475.857 where: short stacking energy: -194.446 Base-Backbone interact. energy: -0.583 local terms energy: -201.305726 where: bonds (distance) C4'-P energy: -32.498 bonds (distance) P-C4' energy: -33.317 flat angles C4'-P-C4' energy: -45.585 flat angles P-C4'-P energy: -29.521 tors. eta vs tors. theta energy: -60.384 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: 5 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -668.243351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.243351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.942913 (E_RNA) where: Base-Base interactions energy: -455.643 where: short stacking energy: -191.203 Base-Backbone interact. energy: -0.798 local terms energy: -212.502162 where: bonds (distance) C4'-P energy: -40.427 bonds (distance) P-C4' energy: -37.746 flat angles C4'-P-C4' energy: -42.003 flat angles P-C4'-P energy: -32.131 tors. eta vs tors. theta energy: -60.195 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -634.419391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.419391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.907060 (E_RNA) where: Base-Base interactions energy: -455.049 where: short stacking energy: -176.118 Base-Backbone interact. energy: -0.423 local terms energy: -179.435327 where: bonds (distance) C4'-P energy: -31.097 bonds (distance) P-C4' energy: -27.534 flat angles C4'-P-C4' energy: -40.601 flat angles P-C4'-P energy: -25.279 tors. eta vs tors. theta energy: -54.924 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: 341 Temperature: 1.200000 Total energy: -609.523048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.523048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.085447 (E_RNA) where: Base-Base interactions energy: -427.708 where: short stacking energy: -167.319 Base-Backbone interact. energy: -0.212 local terms energy: -182.165103 where: bonds (distance) C4'-P energy: -30.936 bonds (distance) P-C4' energy: -39.166 flat angles C4'-P-C4' energy: -39.464 flat angles P-C4'-P energy: -21.573 tors. eta vs tors. theta energy: -51.026 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: 10 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -594.786312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.786312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.183450 (E_RNA) where: Base-Base interactions energy: -415.449 where: short stacking energy: -170.548 Base-Backbone interact. energy: -0.155 local terms energy: -179.579247 where: bonds (distance) C4'-P energy: -37.721 bonds (distance) P-C4' energy: -31.172 flat angles C4'-P-C4' energy: -29.588 flat angles P-C4'-P energy: -26.224 tors. eta vs tors. theta energy: -54.875 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: 9, replica: 1 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -568.794904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.794904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.312586 (E_RNA) where: Base-Base interactions energy: -415.720 where: short stacking energy: -169.161 Base-Backbone interact. energy: 0.573 local terms energy: -154.166542 where: bonds (distance) C4'-P energy: -29.017 bonds (distance) P-C4' energy: -20.603 flat angles C4'-P-C4' energy: -34.027 flat angles P-C4'-P energy: -27.325 tors. eta vs tors. theta energy: -43.195 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: 9 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -542.116549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.116549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.319093 (E_RNA) where: Base-Base interactions energy: -377.314 where: short stacking energy: -147.032 Base-Backbone interact. energy: -0.159 local terms energy: -165.846617 where: bonds (distance) C4'-P energy: -32.587 bonds (distance) P-C4' energy: -32.852 flat angles C4'-P-C4' energy: -29.870 flat angles P-C4'-P energy: -27.617 tors. eta vs tors. theta energy: -42.921 Dist. restrs. and SS energy: 1.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -693.364197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.364197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.607527 (E_RNA) where: Base-Base interactions energy: -494.329 where: short stacking energy: -194.213 Base-Backbone interact. energy: 0.528 local terms energy: -199.806323 where: bonds (distance) C4'-P energy: -32.653 bonds (distance) P-C4' energy: -37.629 flat angles C4'-P-C4' energy: -41.089 flat angles P-C4'-P energy: -34.369 tors. eta vs tors. theta energy: -54.066 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: 2, replica: 3 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -677.436371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.436371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.881310 (E_RNA) where: Base-Base interactions energy: -469.161 where: short stacking energy: -197.680 Base-Backbone interact. energy: -0.086 local terms energy: -208.634268 where: bonds (distance) C4'-P energy: -41.744 bonds (distance) P-C4' energy: -38.919 flat angles C4'-P-C4' energy: -39.951 flat angles P-C4'-P energy: -26.598 tors. eta vs tors. theta energy: -61.422 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: 2 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -675.285293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.285293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.511989 (E_RNA) where: Base-Base interactions energy: -472.196 where: short stacking energy: -202.018 Base-Backbone interact. energy: -0.008 local terms energy: -204.308360 where: bonds (distance) C4'-P energy: -31.384 bonds (distance) P-C4' energy: -39.837 flat angles C4'-P-C4' energy: -40.012 flat angles P-C4'-P energy: -29.064 tors. eta vs tors. theta energy: -64.011 Dist. restrs. and SS energy: 1.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -666.514724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.514724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.597839 (E_RNA) where: Base-Base interactions energy: -464.586 where: short stacking energy: -193.134 Base-Backbone interact. energy: -0.307 local terms energy: -201.704837 where: bonds (distance) C4'-P energy: -38.814 bonds (distance) P-C4' energy: -38.221 flat angles C4'-P-C4' energy: -37.926 flat angles P-C4'-P energy: -29.311 tors. eta vs tors. theta energy: -57.433 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: 5, replica: 6 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -660.484816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.484816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.138097 (E_RNA) where: Base-Base interactions energy: -463.554 where: short stacking energy: -178.891 Base-Backbone interact. energy: -0.088 local terms energy: -197.495699 where: bonds (distance) C4'-P energy: -38.083 bonds (distance) P-C4' energy: -37.178 flat angles C4'-P-C4' energy: -36.693 flat angles P-C4'-P energy: -21.541 tors. eta vs tors. theta energy: -64.001 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -646.430793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.430793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.951065 (E_RNA) where: Base-Base interactions energy: -453.837 where: short stacking energy: -194.608 Base-Backbone interact. energy: -0.217 local terms energy: -192.896833 where: bonds (distance) C4'-P energy: -36.839 bonds (distance) P-C4' energy: -32.354 flat angles C4'-P-C4' energy: -42.625 flat angles P-C4'-P energy: -25.068 tors. eta vs tors. theta energy: -56.011 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: 7, replica: 10 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -610.071854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.071854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.439972 (E_RNA) where: Base-Base interactions energy: -441.251 where: short stacking energy: -182.019 Base-Backbone interact. energy: 0.502 local terms energy: -169.691391 where: bonds (distance) C4'-P energy: -33.608 bonds (distance) P-C4' energy: -30.014 flat angles C4'-P-C4' energy: -33.196 flat angles P-C4'-P energy: -23.763 tors. eta vs tors. theta energy: -49.110 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: 4 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -608.381101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.381101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.099419 (E_RNA) where: Base-Base interactions energy: -425.961 where: short stacking energy: -178.092 Base-Backbone interact. energy: -0.183 local terms energy: -182.955550 where: bonds (distance) C4'-P energy: -38.578 bonds (distance) P-C4' energy: -21.157 flat angles C4'-P-C4' energy: -38.309 flat angles P-C4'-P energy: -28.180 tors. eta vs tors. theta energy: -56.731 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: 9, replica: 1 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -598.949174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.949174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.518371 (E_RNA) where: Base-Base interactions energy: -431.644 where: short stacking energy: -171.263 Base-Backbone interact. energy: -0.225 local terms energy: -167.650034 where: bonds (distance) C4'-P energy: -32.428 bonds (distance) P-C4' energy: -32.471 flat angles C4'-P-C4' energy: -32.646 flat angles P-C4'-P energy: -24.486 tors. eta vs tors. theta energy: -45.619 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -572.183129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.183129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.510264 (E_RNA) where: Base-Base interactions energy: -416.467 where: short stacking energy: -174.478 Base-Backbone interact. energy: -0.345 local terms energy: -155.698768 where: bonds (distance) C4'-P energy: -26.065 bonds (distance) P-C4' energy: -25.043 flat angles C4'-P-C4' energy: -32.028 flat angles P-C4'-P energy: -25.505 tors. eta vs tors. theta energy: -47.057 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: 343 Temperature: 0.900000 Total energy: -704.191916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.191916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.522730 (E_RNA) where: Base-Base interactions energy: -500.482 where: short stacking energy: -201.032 Base-Backbone interact. energy: -0.216 local terms energy: -203.824847 where: bonds (distance) C4'-P energy: -35.928 bonds (distance) P-C4' energy: -36.078 flat angles C4'-P-C4' energy: -42.567 flat angles P-C4'-P energy: -30.112 tors. eta vs tors. theta energy: -59.140 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: 3 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -685.740686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.740686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.936296 (E_RNA) where: Base-Base interactions energy: -479.440 where: short stacking energy: -205.483 Base-Backbone interact. energy: -0.053 local terms energy: -206.443767 where: bonds (distance) C4'-P energy: -40.210 bonds (distance) P-C4' energy: -42.224 flat angles C4'-P-C4' energy: -39.157 flat angles P-C4'-P energy: -22.959 tors. eta vs tors. theta energy: -61.895 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: 3, replica: 2 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -683.722947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.722947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.089900 (E_RNA) where: Base-Base interactions energy: -480.632 where: short stacking energy: -216.280 Base-Backbone interact. energy: -0.003 local terms energy: -203.454956 where: bonds (distance) C4'-P energy: -36.696 bonds (distance) P-C4' energy: -34.546 flat angles C4'-P-C4' energy: -40.527 flat angles P-C4'-P energy: -27.530 tors. eta vs tors. theta energy: -64.156 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: 8 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -661.254655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.254655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.706839 (E_RNA) where: Base-Base interactions energy: -466.790 where: short stacking energy: -198.239 Base-Backbone interact. energy: -0.051 local terms energy: -194.865875 where: bonds (distance) C4'-P energy: -31.060 bonds (distance) P-C4' energy: -34.226 flat angles C4'-P-C4' energy: -40.956 flat angles P-C4'-P energy: -28.214 tors. eta vs tors. theta energy: -60.410 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -661.362516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.362516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.115925 (E_RNA) where: Base-Base interactions energy: -467.307 where: short stacking energy: -201.139 Base-Backbone interact. energy: -0.038 local terms energy: -194.770464 where: bonds (distance) C4'-P energy: -33.217 bonds (distance) P-C4' energy: -31.968 flat angles C4'-P-C4' energy: -40.583 flat angles P-C4'-P energy: -22.521 tors. eta vs tors. theta energy: -66.481 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -623.507136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.507136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.574403 (E_RNA) where: Base-Base interactions energy: -437.495 where: short stacking energy: -174.333 Base-Backbone interact. energy: -0.288 local terms energy: -185.791203 where: bonds (distance) C4'-P energy: -29.161 bonds (distance) P-C4' energy: -38.647 flat angles C4'-P-C4' energy: -39.080 flat angles P-C4'-P energy: -23.983 tors. eta vs tors. theta energy: -54.920 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -630.683238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.683238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.968800 (E_RNA) where: Base-Base interactions energy: -448.576 where: short stacking energy: -184.037 Base-Backbone interact. energy: -0.966 local terms energy: -182.426491 where: bonds (distance) C4'-P energy: -17.312 bonds (distance) P-C4' energy: -45.060 flat angles C4'-P-C4' energy: -31.171 flat angles P-C4'-P energy: -30.958 tors. eta vs tors. theta energy: -57.924 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: 4 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -596.562678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.562678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.349944 (E_RNA) where: Base-Base interactions energy: -416.824 where: short stacking energy: -159.440 Base-Backbone interact. energy: -0.167 local terms energy: -180.358616 where: bonds (distance) C4'-P energy: -34.807 bonds (distance) P-C4' energy: -40.322 flat angles C4'-P-C4' energy: -40.737 flat angles P-C4'-P energy: -19.887 tors. eta vs tors. theta energy: -44.605 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: 9, replica: 1 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -605.512395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.512395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.698094 (E_RNA) where: Base-Base interactions energy: -425.255 where: short stacking energy: -176.386 Base-Backbone interact. energy: -0.876 local terms energy: -179.567172 where: bonds (distance) C4'-P energy: -30.637 bonds (distance) P-C4' energy: -31.329 flat angles C4'-P-C4' energy: -35.348 flat angles P-C4'-P energy: -26.765 tors. eta vs tors. theta energy: -55.489 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: 9 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -575.142240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.142240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.962186 (E_RNA) where: Base-Base interactions energy: -410.705 where: short stacking energy: -158.498 Base-Backbone interact. energy: -0.146 local terms energy: -165.111297 where: bonds (distance) C4'-P energy: -25.566 bonds (distance) P-C4' energy: -37.345 flat angles C4'-P-C4' energy: -38.378 flat angles P-C4'-P energy: -18.786 tors. eta vs tors. theta energy: -45.037 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: 1, replica: 7 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -701.524422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.524422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.172778 (E_RNA) where: Base-Base interactions energy: -488.674 where: short stacking energy: -204.013 Base-Backbone interact. energy: -0.365 local terms energy: -213.132991 where: bonds (distance) C4'-P energy: -40.684 bonds (distance) P-C4' energy: -39.194 flat angles C4'-P-C4' energy: -43.077 flat angles P-C4'-P energy: -29.547 tors. eta vs tors. theta energy: -60.631 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -690.646402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.646402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.845009 (E_RNA) where: Base-Base interactions energy: -494.562 where: short stacking energy: -196.772 Base-Backbone interact. energy: -0.103 local terms energy: -196.180270 where: bonds (distance) C4'-P energy: -39.992 bonds (distance) P-C4' energy: -38.151 flat angles C4'-P-C4' energy: -41.614 flat angles P-C4'-P energy: -25.274 tors. eta vs tors. theta energy: -51.151 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -686.723283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.723283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.958894 (E_RNA) where: Base-Base interactions energy: -486.526 where: short stacking energy: -208.789 Base-Backbone interact. energy: -0.002 local terms energy: -200.431376 where: bonds (distance) C4'-P energy: -25.908 bonds (distance) P-C4' energy: -36.108 flat angles C4'-P-C4' energy: -40.642 flat angles P-C4'-P energy: -28.243 tors. eta vs tors. theta energy: -69.530 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -677.049452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.049452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.148204 (E_RNA) where: Base-Base interactions energy: -472.639 where: short stacking energy: -197.366 Base-Backbone interact. energy: -0.241 local terms energy: -204.268023 where: bonds (distance) C4'-P energy: -26.634 bonds (distance) P-C4' energy: -40.723 flat angles C4'-P-C4' energy: -45.035 flat angles P-C4'-P energy: -30.811 tors. eta vs tors. theta energy: -61.064 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: 6 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -655.975930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.975930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.154819 (E_RNA) where: Base-Base interactions energy: -461.628 where: short stacking energy: -198.003 Base-Backbone interact. energy: -0.306 local terms energy: -194.220358 where: bonds (distance) C4'-P energy: -35.178 bonds (distance) P-C4' energy: -27.019 flat angles C4'-P-C4' energy: -41.338 flat angles P-C4'-P energy: -28.272 tors. eta vs tors. theta energy: -62.413 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: 10 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -641.964898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.964898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.422675 (E_RNA) where: Base-Base interactions energy: -451.716 where: short stacking energy: -190.194 Base-Backbone interact. energy: -0.234 local terms energy: -190.472549 where: bonds (distance) C4'-P energy: -30.578 bonds (distance) P-C4' energy: -29.686 flat angles C4'-P-C4' energy: -44.687 flat angles P-C4'-P energy: -21.737 tors. eta vs tors. theta energy: -63.785 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -619.830698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.830698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.671622 (E_RNA) where: Base-Base interactions energy: -449.462 where: short stacking energy: -180.303 Base-Backbone interact. energy: -0.602 local terms energy: -170.608264 where: bonds (distance) C4'-P energy: -30.578 bonds (distance) P-C4' energy: -27.462 flat angles C4'-P-C4' energy: -36.659 flat angles P-C4'-P energy: -22.233 tors. eta vs tors. theta energy: -53.677 Dist. restrs. and SS energy: 0.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -622.202715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.202715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.532325 (E_RNA) where: Base-Base interactions energy: -446.490 where: short stacking energy: -187.359 Base-Backbone interact. energy: -0.253 local terms energy: -175.789987 where: bonds (distance) C4'-P energy: -33.463 bonds (distance) P-C4' energy: -27.742 flat angles C4'-P-C4' energy: -38.859 flat angles P-C4'-P energy: -17.430 tors. eta vs tors. theta energy: -58.296 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: 9, replica: 1 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -618.027961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.027961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.664632 (E_RNA) where: Base-Base interactions energy: -437.585 where: short stacking energy: -178.219 Base-Backbone interact. energy: -0.070 local terms energy: -181.009307 where: bonds (distance) C4'-P energy: -22.470 bonds (distance) P-C4' energy: -31.656 flat angles C4'-P-C4' energy: -41.655 flat angles P-C4'-P energy: -27.559 tors. eta vs tors. theta energy: -57.671 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: 344 Temperature: 1.350000 Total energy: -582.206122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.206122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.530668 (E_RNA) where: Base-Base interactions energy: -419.055 where: short stacking energy: -166.616 Base-Backbone interact. energy: -0.575 local terms energy: -163.900649 where: bonds (distance) C4'-P energy: -25.382 bonds (distance) P-C4' energy: -30.644 flat angles C4'-P-C4' energy: -32.035 flat angles P-C4'-P energy: -27.845 tors. eta vs tors. theta energy: -47.994 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: 1, replica: 7 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -694.117069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.117069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.774865 (E_RNA) where: Base-Base interactions energy: -490.007 where: short stacking energy: -196.292 Base-Backbone interact. energy: -0.308 local terms energy: -204.459836 where: bonds (distance) C4'-P energy: -36.864 bonds (distance) P-C4' energy: -38.881 flat angles C4'-P-C4' energy: -42.866 flat angles P-C4'-P energy: -27.536 tors. eta vs tors. theta energy: -58.313 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -682.064324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.064324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.184448 (E_RNA) where: Base-Base interactions energy: -481.687 where: short stacking energy: -203.956 Base-Backbone interact. energy: -0.181 local terms energy: -200.317157 where: bonds (distance) C4'-P energy: -33.995 bonds (distance) P-C4' energy: -40.218 flat angles C4'-P-C4' energy: -37.301 flat angles P-C4'-P energy: -27.615 tors. eta vs tors. theta energy: -61.189 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: 8 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -696.302662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.302662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.890706 (E_RNA) where: Base-Base interactions energy: -490.211 where: short stacking energy: -206.484 Base-Backbone interact. energy: -0.842 local terms energy: -205.837696 where: bonds (distance) C4'-P energy: -33.531 bonds (distance) P-C4' energy: -33.674 flat angles C4'-P-C4' energy: -47.038 flat angles P-C4'-P energy: -24.928 tors. eta vs tors. theta energy: -66.666 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -671.774130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.774130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.959318 (E_RNA) where: Base-Base interactions energy: -475.938 where: short stacking energy: -208.335 Base-Backbone interact. energy: 0.269 local terms energy: -196.290807 where: bonds (distance) C4'-P energy: -28.987 bonds (distance) P-C4' energy: -32.325 flat angles C4'-P-C4' energy: -40.995 flat angles P-C4'-P energy: -29.872 tors. eta vs tors. theta energy: -64.112 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: 2 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -649.251407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.251407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.951416 (E_RNA) where: Base-Base interactions energy: -456.357 where: short stacking energy: -177.707 Base-Backbone interact. energy: -0.306 local terms energy: -193.288792 where: bonds (distance) C4'-P energy: -35.890 bonds (distance) P-C4' energy: -38.481 flat angles C4'-P-C4' energy: -38.259 flat angles P-C4'-P energy: -20.888 tors. eta vs tors. theta energy: -59.772 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -641.327188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.327188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.831831 (E_RNA) where: Base-Base interactions energy: -442.953 where: short stacking energy: -186.979 Base-Backbone interact. energy: -0.013 local terms energy: -198.865379 where: bonds (distance) C4'-P energy: -40.602 bonds (distance) P-C4' energy: -28.076 flat angles C4'-P-C4' energy: -42.132 flat angles P-C4'-P energy: -27.381 tors. eta vs tors. theta energy: -60.674 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -621.006987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.006987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.937286 (E_RNA) where: Base-Base interactions energy: -438.388 where: short stacking energy: -178.437 Base-Backbone interact. energy: -0.311 local terms energy: -183.238427 where: bonds (distance) C4'-P energy: -28.582 bonds (distance) P-C4' energy: -36.072 flat angles C4'-P-C4' energy: -38.692 flat angles P-C4'-P energy: -24.500 tors. eta vs tors. theta energy: -55.392 Dist. restrs. and SS energy: 0.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -617.802013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.802013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.088836 (E_RNA) where: Base-Base interactions energy: -426.997 where: short stacking energy: -171.634 Base-Backbone interact. energy: -0.291 local terms energy: -190.801234 where: bonds (distance) C4'-P energy: -35.045 bonds (distance) P-C4' energy: -33.272 flat angles C4'-P-C4' energy: -39.618 flat angles P-C4'-P energy: -28.874 tors. eta vs tors. theta energy: -53.992 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: 5 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -600.648995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.648995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.374219 (E_RNA) where: Base-Base interactions energy: -425.112 where: short stacking energy: -179.839 Base-Backbone interact. energy: -0.807 local terms energy: -175.454994 where: bonds (distance) C4'-P energy: -30.371 bonds (distance) P-C4' energy: -23.374 flat angles C4'-P-C4' energy: -41.726 flat angles P-C4'-P energy: -20.954 tors. eta vs tors. theta energy: -59.030 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: 10, replica: 9 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -585.952552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.952552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.217563 (E_RNA) where: Base-Base interactions energy: -427.511 where: short stacking energy: -162.726 Base-Backbone interact. energy: 2.648 local terms energy: -161.354415 where: bonds (distance) C4'-P energy: -28.303 bonds (distance) P-C4' energy: -30.820 flat angles C4'-P-C4' energy: -32.259 flat angles P-C4'-P energy: -21.548 tors. eta vs tors. theta energy: -48.425 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: 1, replica: 7 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -710.920109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.920109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.311911 (E_RNA) where: Base-Base interactions energy: -499.246 where: short stacking energy: -217.378 Base-Backbone interact. energy: -0.069 local terms energy: -211.996657 where: bonds (distance) C4'-P energy: -35.751 bonds (distance) P-C4' energy: -36.237 flat angles C4'-P-C4' energy: -40.443 flat angles P-C4'-P energy: -36.357 tors. eta vs tors. theta energy: -63.209 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: 3 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -694.802667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.802667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.046693 (E_RNA) where: Base-Base interactions energy: -482.551 where: short stacking energy: -196.185 Base-Backbone interact. energy: -0.014 local terms energy: -212.481520 where: bonds (distance) C4'-P energy: -39.032 bonds (distance) P-C4' energy: -32.634 flat angles C4'-P-C4' energy: -44.238 flat angles P-C4'-P energy: -34.794 tors. eta vs tors. theta energy: -61.783 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: 8 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -684.184549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.184549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.480491 (E_RNA) where: Base-Base interactions energy: -478.336 where: short stacking energy: -201.483 Base-Backbone interact. energy: -0.023 local terms energy: -206.121863 where: bonds (distance) C4'-P energy: -33.159 bonds (distance) P-C4' energy: -33.687 flat angles C4'-P-C4' energy: -42.815 flat angles P-C4'-P energy: -29.595 tors. eta vs tors. theta energy: -66.866 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: 6 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -677.982023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.982023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.343875 (E_RNA) where: Base-Base interactions energy: -469.178 where: short stacking energy: -203.191 Base-Backbone interact. energy: 0.172 local terms energy: -209.337632 where: bonds (distance) C4'-P energy: -36.898 bonds (distance) P-C4' energy: -35.961 flat angles C4'-P-C4' energy: -42.407 flat angles P-C4'-P energy: -29.730 tors. eta vs tors. theta energy: -64.341 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: 10 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -646.340844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.340844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.157510 (E_RNA) where: Base-Base interactions energy: -443.144 where: short stacking energy: -189.423 Base-Backbone interact. energy: 1.306 local terms energy: -205.319641 where: bonds (distance) C4'-P energy: -37.497 bonds (distance) P-C4' energy: -36.947 flat angles C4'-P-C4' energy: -43.865 flat angles P-C4'-P energy: -30.490 tors. eta vs tors. theta energy: -56.521 Dist. restrs. and SS energy: 0.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -647.791445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.791445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.631228 (E_RNA) where: Base-Base interactions energy: -460.352 where: short stacking energy: -183.132 Base-Backbone interact. energy: 0.540 local terms energy: -188.818490 where: bonds (distance) C4'-P energy: -35.741 bonds (distance) P-C4' energy: -30.179 flat angles C4'-P-C4' energy: -32.010 flat angles P-C4'-P energy: -31.188 tors. eta vs tors. theta energy: -59.701 Dist. restrs. and SS energy: 0.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -620.773537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.773537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.423396 (E_RNA) where: Base-Base interactions energy: -445.967 where: short stacking energy: -169.706 Base-Backbone interact. energy: -0.442 local terms energy: -175.014991 where: bonds (distance) C4'-P energy: -31.852 bonds (distance) P-C4' energy: -33.571 flat angles C4'-P-C4' energy: -32.161 flat angles P-C4'-P energy: -23.424 tors. eta vs tors. theta energy: -54.007 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: 1 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -610.108040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.108040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.542199 (E_RNA) where: Base-Base interactions energy: -441.955 where: short stacking energy: -176.878 Base-Backbone interact. energy: 0.251 local terms energy: -168.837328 where: bonds (distance) C4'-P energy: -32.361 bonds (distance) P-C4' energy: -25.936 flat angles C4'-P-C4' energy: -28.237 flat angles P-C4'-P energy: -23.789 tors. eta vs tors. theta energy: -58.513 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: 9, replica: 9 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -577.135500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.135500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.552120 (E_RNA) where: Base-Base interactions energy: -406.630 where: short stacking energy: -156.602 Base-Backbone interact. energy: 0.279 local terms energy: -172.200651 where: bonds (distance) C4'-P energy: -30.876 bonds (distance) P-C4' energy: -34.485 flat angles C4'-P-C4' energy: -38.107 flat angles P-C4'-P energy: -20.956 tors. eta vs tors. theta energy: -47.777 Dist. restrs. and SS energy: 1.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -613.314887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.314887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.100452 (E_RNA) where: Base-Base interactions energy: -435.450 where: short stacking energy: -180.452 Base-Backbone interact. energy: -0.157 local terms energy: -178.493231 where: bonds (distance) C4'-P energy: -31.054 bonds (distance) P-C4' energy: -31.505 flat angles C4'-P-C4' energy: -35.994 flat angles P-C4'-P energy: -26.005 tors. eta vs tors. theta energy: -53.935 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: 1, replica: 7 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -711.177617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.177617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.635805 (E_RNA) where: Base-Base interactions energy: -505.232 where: short stacking energy: -198.688 Base-Backbone interact. energy: -0.121 local terms energy: -206.283307 where: bonds (distance) C4'-P energy: -37.853 bonds (distance) P-C4' energy: -33.276 flat angles C4'-P-C4' energy: -41.365 flat angles P-C4'-P energy: -33.169 tors. eta vs tors. theta energy: -60.619 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -696.168737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.168737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.519286 (E_RNA) where: Base-Base interactions energy: -487.334 where: short stacking energy: -206.532 Base-Backbone interact. energy: -0.023 local terms energy: -209.161783 where: bonds (distance) C4'-P energy: -36.968 bonds (distance) P-C4' energy: -39.231 flat angles C4'-P-C4' energy: -43.622 flat angles P-C4'-P energy: -26.155 tors. eta vs tors. theta energy: -63.185 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: 3 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -679.667734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.667734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.815984 (E_RNA) where: Base-Base interactions energy: -475.227 where: short stacking energy: -206.317 Base-Backbone interact. energy: -0.113 local terms energy: -204.475176 where: bonds (distance) C4'-P energy: -32.566 bonds (distance) P-C4' energy: -40.185 flat angles C4'-P-C4' energy: -39.616 flat angles P-C4'-P energy: -27.762 tors. eta vs tors. theta energy: -64.346 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: 4, replica: 6 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -670.829811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.829811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.428638 (E_RNA) where: Base-Base interactions energy: -476.769 where: short stacking energy: -186.325 Base-Backbone interact. energy: -0.177 local terms energy: -194.482510 where: bonds (distance) C4'-P energy: -36.243 bonds (distance) P-C4' energy: -39.050 flat angles C4'-P-C4' energy: -36.820 flat angles P-C4'-P energy: -25.744 tors. eta vs tors. theta energy: -56.625 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -657.936269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.936269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.954768 (E_RNA) where: Base-Base interactions energy: -439.881 where: short stacking energy: -192.637 Base-Backbone interact. energy: -0.256 local terms energy: -218.817940 where: bonds (distance) C4'-P energy: -34.334 bonds (distance) P-C4' energy: -40.286 flat angles C4'-P-C4' energy: -45.007 flat angles P-C4'-P energy: -34.378 tors. eta vs tors. theta energy: -64.813 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: 6, replica: 2 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -636.032035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.032035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.372244 (E_RNA) where: Base-Base interactions energy: -449.204 where: short stacking energy: -171.598 Base-Backbone interact. energy: 1.236 local terms energy: -188.404548 where: bonds (distance) C4'-P energy: -37.976 bonds (distance) P-C4' energy: -34.063 flat angles C4'-P-C4' energy: -37.047 flat angles P-C4'-P energy: -25.008 tors. eta vs tors. theta energy: -54.311 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: 7, replica: 4 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -620.221828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.221828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.681838 (E_RNA) where: Base-Base interactions energy: -445.080 where: short stacking energy: -192.156 Base-Backbone interact. energy: -0.439 local terms energy: -175.163269 where: bonds (distance) C4'-P energy: -31.696 bonds (distance) P-C4' energy: -22.319 flat angles C4'-P-C4' energy: -39.314 flat angles P-C4'-P energy: -26.244 tors. eta vs tors. theta energy: -55.590 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: 9 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -602.928402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.928402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.283022 (E_RNA) where: Base-Base interactions energy: -432.303 where: short stacking energy: -168.378 Base-Backbone interact. energy: -0.032 local terms energy: -170.948259 where: bonds (distance) C4'-P energy: -26.836 bonds (distance) P-C4' energy: -27.317 flat angles C4'-P-C4' energy: -40.723 flat angles P-C4'-P energy: -21.145 tors. eta vs tors. theta energy: -54.927 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: 9, replica: 1 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -594.516264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.516264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.864738 (E_RNA) where: Base-Base interactions energy: -428.591 where: short stacking energy: -167.140 Base-Backbone interact. energy: -1.162 local terms energy: -165.111708 where: bonds (distance) C4'-P energy: -26.415 bonds (distance) P-C4' energy: -34.533 flat angles C4'-P-C4' energy: -26.986 flat angles P-C4'-P energy: -24.246 tors. eta vs tors. theta energy: -52.931 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: 5 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -567.085047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.085047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.735577 (E_RNA) where: Base-Base interactions energy: -400.540 where: short stacking energy: -149.672 Base-Backbone interact. energy: -0.032 local terms energy: -167.163758 where: bonds (distance) C4'-P energy: -30.162 bonds (distance) P-C4' energy: -34.035 flat angles C4'-P-C4' energy: -35.433 flat angles P-C4'-P energy: -20.860 tors. eta vs tors. theta energy: -46.673 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: 8 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -699.956153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.956153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.722306 (E_RNA) where: Base-Base interactions energy: -494.972 where: short stacking energy: -200.496 Base-Backbone interact. energy: -0.107 local terms energy: -205.643293 where: bonds (distance) C4'-P energy: -36.089 bonds (distance) P-C4' energy: -37.274 flat angles C4'-P-C4' energy: -42.457 flat angles P-C4'-P energy: -31.428 tors. eta vs tors. theta energy: -58.396 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: 2, replica: 7 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -697.724756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.724756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.364655 (E_RNA) where: Base-Base interactions energy: -489.713 where: short stacking energy: -195.120 Base-Backbone interact. energy: -1.444 local terms energy: -207.207673 where: bonds (distance) C4'-P energy: -39.129 bonds (distance) P-C4' energy: -37.905 flat angles C4'-P-C4' energy: -39.886 flat angles P-C4'-P energy: -25.937 tors. eta vs tors. theta energy: -64.351 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -673.946497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.946497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.275501 (E_RNA) where: Base-Base interactions energy: -479.286 where: short stacking energy: -199.218 Base-Backbone interact. energy: -0.104 local terms energy: -194.886320 where: bonds (distance) C4'-P energy: -34.980 bonds (distance) P-C4' energy: -35.664 flat angles C4'-P-C4' energy: -42.099 flat angles P-C4'-P energy: -21.912 tors. eta vs tors. theta energy: -60.232 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: 6 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -671.085191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.085191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.232203 (E_RNA) where: Base-Base interactions energy: -462.090 where: short stacking energy: -193.392 Base-Backbone interact. energy: 2.601 local terms energy: -212.743462 where: bonds (distance) C4'-P energy: -38.650 bonds (distance) P-C4' energy: -40.017 flat angles C4'-P-C4' energy: -43.502 flat angles P-C4'-P energy: -30.776 tors. eta vs tors. theta energy: -59.799 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: 5, replica: 10 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -671.134657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.134657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.009735 (E_RNA) where: Base-Base interactions energy: -481.719 where: short stacking energy: -199.400 Base-Backbone interact. energy: -0.044 local terms energy: -190.247162 where: bonds (distance) C4'-P energy: -29.922 bonds (distance) P-C4' energy: -31.746 flat angles C4'-P-C4' energy: -41.035 flat angles P-C4'-P energy: -25.973 tors. eta vs tors. theta energy: -61.570 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: 6, replica: 2 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -649.414986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.414986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.234984 (E_RNA) where: Base-Base interactions energy: -467.452 where: short stacking energy: -188.169 Base-Backbone interact. energy: -0.045 local terms energy: -182.737808 where: bonds (distance) C4'-P energy: -30.235 bonds (distance) P-C4' energy: -28.201 flat angles C4'-P-C4' energy: -41.942 flat angles P-C4'-P energy: -20.665 tors. eta vs tors. theta energy: -61.695 Dist. restrs. and SS energy: 0.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -630.660363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.660363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.802528 (E_RNA) where: Base-Base interactions energy: -436.981 where: short stacking energy: -179.585 Base-Backbone interact. energy: -0.174 local terms energy: -193.647508 where: bonds (distance) C4'-P energy: -31.487 bonds (distance) P-C4' energy: -36.230 flat angles C4'-P-C4' energy: -40.471 flat angles P-C4'-P energy: -30.225 tors. eta vs tors. theta energy: -55.235 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: 8, replica: 4 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -626.183511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.183511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.641929 (E_RNA) where: Base-Base interactions energy: -436.456 where: short stacking energy: -181.131 Base-Backbone interact. energy: -0.266 local terms energy: -189.919466 where: bonds (distance) C4'-P energy: -32.433 bonds (distance) P-C4' energy: -34.620 flat angles C4'-P-C4' energy: -38.742 flat angles P-C4'-P energy: -26.202 tors. eta vs tors. theta energy: -57.922 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: 1 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -598.762324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.762324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.356246 (E_RNA) where: Base-Base interactions energy: -429.296 where: short stacking energy: -177.805 Base-Backbone interact. energy: -0.202 local terms energy: -169.858425 where: bonds (distance) C4'-P energy: -22.647 bonds (distance) P-C4' energy: -31.366 flat angles C4'-P-C4' energy: -36.078 flat angles P-C4'-P energy: -26.797 tors. eta vs tors. theta energy: -52.970 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: 10, replica: 5 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -582.691428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.691428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.145874 (E_RNA) where: Base-Base interactions energy: -422.305 where: short stacking energy: -164.756 Base-Backbone interact. energy: -0.259 local terms energy: -160.581018 where: bonds (distance) C4'-P energy: -39.099 bonds (distance) P-C4' energy: -31.251 flat angles C4'-P-C4' energy: -27.196 flat angles P-C4'-P energy: -18.350 tors. eta vs tors. theta energy: -44.685 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: 1, replica: 8 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -707.325152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.325152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.961074 (E_RNA) where: Base-Base interactions energy: -507.467 where: short stacking energy: -208.839 Base-Backbone interact. energy: -0.218 local terms energy: -200.276137 where: bonds (distance) C4'-P energy: -31.183 bonds (distance) P-C4' energy: -40.876 flat angles C4'-P-C4' energy: -42.888 flat angles P-C4'-P energy: -20.900 tors. eta vs tors. theta energy: -64.429 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: 2, replica: 3 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -682.093919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.093919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.403530 (E_RNA) where: Base-Base interactions energy: -475.026 where: short stacking energy: -210.313 Base-Backbone interact. energy: -0.071 local terms energy: -207.306321 where: bonds (distance) C4'-P energy: -33.666 bonds (distance) P-C4' energy: -39.781 flat angles C4'-P-C4' energy: -40.097 flat angles P-C4'-P energy: -31.990 tors. eta vs tors. theta energy: -61.773 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: 7 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -686.876696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.876696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.242127 (E_RNA) where: Base-Base interactions energy: -489.590 where: short stacking energy: -199.321 Base-Backbone interact. energy: -0.209 local terms energy: -197.443131 where: bonds (distance) C4'-P energy: -37.451 bonds (distance) P-C4' energy: -29.295 flat angles C4'-P-C4' energy: -37.891 flat angles P-C4'-P energy: -30.034 tors. eta vs tors. theta energy: -62.772 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: 10 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -699.609951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.609951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.878274 (E_RNA) where: Base-Base interactions energy: -489.776 where: short stacking energy: -198.555 Base-Backbone interact. energy: -0.083 local terms energy: -210.019162 where: bonds (distance) C4'-P energy: -38.954 bonds (distance) P-C4' energy: -36.784 flat angles C4'-P-C4' energy: -41.785 flat angles P-C4'-P energy: -29.115 tors. eta vs tors. theta energy: -63.381 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -658.906491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.906491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.609881 (E_RNA) where: Base-Base interactions energy: -462.923 where: short stacking energy: -181.942 Base-Backbone interact. energy: -0.505 local terms energy: -196.181988 where: bonds (distance) C4'-P energy: -36.689 bonds (distance) P-C4' energy: -30.968 flat angles C4'-P-C4' energy: -40.178 flat angles P-C4'-P energy: -32.706 tors. eta vs tors. theta energy: -55.640 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -657.131600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.131600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.291068 (E_RNA) where: Base-Base interactions energy: -468.126 where: short stacking energy: -187.979 Base-Backbone interact. energy: -0.338 local terms energy: -188.827417 where: bonds (distance) C4'-P energy: -35.941 bonds (distance) P-C4' energy: -31.744 flat angles C4'-P-C4' energy: -36.689 flat angles P-C4'-P energy: -27.796 tors. eta vs tors. theta energy: -56.657 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: 7, replica: 2 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -628.880503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.880503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.537114 (E_RNA) where: Base-Base interactions energy: -445.792 where: short stacking energy: -168.895 Base-Backbone interact. energy: -0.613 local terms energy: -183.132316 where: bonds (distance) C4'-P energy: -23.522 bonds (distance) P-C4' energy: -37.590 flat angles C4'-P-C4' energy: -31.954 flat angles P-C4'-P energy: -27.684 tors. eta vs tors. theta energy: -62.383 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: 8, replica: 4 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -616.099599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.099599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.381958 (E_RNA) where: Base-Base interactions energy: -434.494 where: short stacking energy: -166.050 Base-Backbone interact. energy: 0.988 local terms energy: -183.876500 where: bonds (distance) C4'-P energy: -39.548 bonds (distance) P-C4' energy: -28.622 flat angles C4'-P-C4' energy: -38.934 flat angles P-C4'-P energy: -30.354 tors. eta vs tors. theta energy: -46.419 Dist. restrs. and SS energy: 1.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -589.675375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.675375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.287575 (E_RNA) where: Base-Base interactions energy: -440.040 where: short stacking energy: -169.729 Base-Backbone interact. energy: -0.164 local terms energy: -150.082915 where: bonds (distance) C4'-P energy: -18.385 bonds (distance) P-C4' energy: -18.895 flat angles C4'-P-C4' energy: -38.411 flat angles P-C4'-P energy: -24.372 tors. eta vs tors. theta energy: -50.020 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: 10, replica: 5 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -595.638970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.638970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.289185 (E_RNA) where: Base-Base interactions energy: -422.564 where: short stacking energy: -182.100 Base-Backbone interact. energy: 0.106 local terms energy: -174.830591 where: bonds (distance) C4'-P energy: -24.124 bonds (distance) P-C4' energy: -34.400 flat angles C4'-P-C4' energy: -39.081 flat angles P-C4'-P energy: -25.079 tors. eta vs tors. theta energy: -52.147 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: 1, replica: 3 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -698.322956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.322956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.037940 (E_RNA) where: Base-Base interactions energy: -487.000 where: short stacking energy: -195.758 Base-Backbone interact. energy: 0.020 local terms energy: -212.058347 where: bonds (distance) C4'-P energy: -39.220 bonds (distance) P-C4' energy: -42.221 flat angles C4'-P-C4' energy: -42.368 flat angles P-C4'-P energy: -31.016 tors. eta vs tors. theta energy: -57.233 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: 8 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -687.110526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.110526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.406497 (E_RNA) where: Base-Base interactions energy: -480.728 where: short stacking energy: -200.942 Base-Backbone interact. energy: -0.206 local terms energy: -206.472945 where: bonds (distance) C4'-P energy: -35.316 bonds (distance) P-C4' energy: -38.911 flat angles C4'-P-C4' energy: -46.567 flat angles P-C4'-P energy: -29.133 tors. eta vs tors. theta energy: -56.546 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: 3, replica: 7 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -689.749158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.749158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.018701 (E_RNA) where: Base-Base interactions energy: -490.319 where: short stacking energy: -202.693 Base-Backbone interact. energy: -0.003 local terms energy: -199.696597 where: bonds (distance) C4'-P energy: -37.283 bonds (distance) P-C4' energy: -35.779 flat angles C4'-P-C4' energy: -39.063 flat angles P-C4'-P energy: -25.491 tors. eta vs tors. theta energy: -62.082 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -674.443020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.443020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.654842 (E_RNA) where: Base-Base interactions energy: -465.954 where: short stacking energy: -191.721 Base-Backbone interact. energy: -0.500 local terms energy: -208.200655 where: bonds (distance) C4'-P energy: -31.543 bonds (distance) P-C4' energy: -30.900 flat angles C4'-P-C4' energy: -45.173 flat angles P-C4'-P energy: -33.941 tors. eta vs tors. theta energy: -66.643 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: 6 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -648.234250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.234250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.641729 (E_RNA) where: Base-Base interactions energy: -465.922 where: short stacking energy: -187.356 Base-Backbone interact. energy: -0.019 local terms energy: -182.700358 where: bonds (distance) C4'-P energy: -33.030 bonds (distance) P-C4' energy: -27.055 flat angles C4'-P-C4' energy: -39.432 flat angles P-C4'-P energy: -25.035 tors. eta vs tors. theta energy: -58.148 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -641.883079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.883079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.621069 (E_RNA) where: Base-Base interactions energy: -453.966 where: short stacking energy: -178.476 Base-Backbone interact. energy: -0.457 local terms energy: -188.197673 where: bonds (distance) C4'-P energy: -33.872 bonds (distance) P-C4' energy: -32.280 flat angles C4'-P-C4' energy: -39.064 flat angles P-C4'-P energy: -30.929 tors. eta vs tors. theta energy: -52.053 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -606.280495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.280495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.875360 (E_RNA) where: Base-Base interactions energy: -428.491 where: short stacking energy: -176.975 Base-Backbone interact. energy: -0.262 local terms energy: -178.122118 where: bonds (distance) C4'-P energy: -25.251 bonds (distance) P-C4' energy: -32.510 flat angles C4'-P-C4' energy: -43.427 flat angles P-C4'-P energy: -22.608 tors. eta vs tors. theta energy: -54.325 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: 8, replica: 2 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -591.822193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.822193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.116322 (E_RNA) where: Base-Base interactions energy: -430.037 where: short stacking energy: -167.646 Base-Backbone interact. energy: -0.150 local terms energy: -161.930097 where: bonds (distance) C4'-P energy: -24.903 bonds (distance) P-C4' energy: -23.318 flat angles C4'-P-C4' energy: -39.299 flat angles P-C4'-P energy: -22.155 tors. eta vs tors. theta energy: -52.255 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -599.132752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.132752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.599474 (E_RNA) where: Base-Base interactions energy: -421.635 where: short stacking energy: -168.091 Base-Backbone interact. energy: -0.505 local terms energy: -177.458944 where: bonds (distance) C4'-P energy: -35.533 bonds (distance) P-C4' energy: -34.730 flat angles C4'-P-C4' energy: -29.779 flat angles P-C4'-P energy: -30.202 tors. eta vs tors. theta energy: -47.216 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -556.554036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.554036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.977746 (E_RNA) where: Base-Base interactions energy: -416.098 where: short stacking energy: -171.273 Base-Backbone interact. energy: -1.159 local terms energy: -139.721049 where: bonds (distance) C4'-P energy: -24.344 bonds (distance) P-C4' energy: -15.468 flat angles C4'-P-C4' energy: -36.163 flat angles P-C4'-P energy: -22.811 tors. eta vs tors. theta energy: -40.935 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: 3 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -699.552143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.552143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.997980 (E_RNA) where: Base-Base interactions energy: -495.482 where: short stacking energy: -196.205 Base-Backbone interact. energy: -0.084 local terms energy: -204.432330 where: bonds (distance) C4'-P energy: -33.743 bonds (distance) P-C4' energy: -34.879 flat angles C4'-P-C4' energy: -44.869 flat angles P-C4'-P energy: -28.941 tors. eta vs tors. theta energy: -62.000 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: 2, replica: 7 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -695.601657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.601657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.911055 (E_RNA) where: Base-Base interactions energy: -487.295 where: short stacking energy: -209.255 Base-Backbone interact. energy: -0.007 local terms energy: -208.608480 where: bonds (distance) C4'-P energy: -31.105 bonds (distance) P-C4' energy: -41.263 flat angles C4'-P-C4' energy: -40.069 flat angles P-C4'-P energy: -30.828 tors. eta vs tors. theta energy: -65.343 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: 8 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -682.004213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.004213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.422667 (E_RNA) where: Base-Base interactions energy: -473.842 where: short stacking energy: -197.473 Base-Backbone interact. energy: -0.302 local terms energy: -208.279128 where: bonds (distance) C4'-P energy: -29.013 bonds (distance) P-C4' energy: -38.968 flat angles C4'-P-C4' energy: -43.144 flat angles P-C4'-P energy: -37.342 tors. eta vs tors. theta energy: -59.812 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -675.178518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.178518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.385785 (E_RNA) where: Base-Base interactions energy: -481.784 where: short stacking energy: -198.911 Base-Backbone interact. energy: -0.182 local terms energy: -193.419354 where: bonds (distance) C4'-P energy: -36.065 bonds (distance) P-C4' energy: -30.809 flat angles C4'-P-C4' energy: -41.521 flat angles P-C4'-P energy: -26.228 tors. eta vs tors. theta energy: -58.797 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: 6 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -655.072621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.072621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.587240 (E_RNA) where: Base-Base interactions energy: -460.406 where: short stacking energy: -189.679 Base-Backbone interact. energy: -0.930 local terms energy: -194.250971 where: bonds (distance) C4'-P energy: -30.191 bonds (distance) P-C4' energy: -38.830 flat angles C4'-P-C4' energy: -41.256 flat angles P-C4'-P energy: -24.475 tors. eta vs tors. theta energy: -59.498 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -627.390820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.390820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.702997 (E_RNA) where: Base-Base interactions energy: -454.614 where: short stacking energy: -182.372 Base-Backbone interact. energy: -0.121 local terms energy: -172.968014 where: bonds (distance) C4'-P energy: -30.682 bonds (distance) P-C4' energy: -27.556 flat angles C4'-P-C4' energy: -33.813 flat angles P-C4'-P energy: -22.057 tors. eta vs tors. theta energy: -58.860 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: 7, replica: 9 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -634.209289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.209289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.814180 (E_RNA) where: Base-Base interactions energy: -451.670 where: short stacking energy: -186.858 Base-Backbone interact. energy: -0.443 local terms energy: -182.700888 where: bonds (distance) C4'-P energy: -28.804 bonds (distance) P-C4' energy: -31.957 flat angles C4'-P-C4' energy: -40.196 flat angles P-C4'-P energy: -23.504 tors. eta vs tors. theta energy: -58.241 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: 8, replica: 1 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -611.163323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.163323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.407201 (E_RNA) where: Base-Base interactions energy: -417.923 where: short stacking energy: -178.942 Base-Backbone interact. energy: -0.094 local terms energy: -194.390868 where: bonds (distance) C4'-P energy: -36.798 bonds (distance) P-C4' energy: -37.517 flat angles C4'-P-C4' energy: -33.392 flat angles P-C4'-P energy: -29.647 tors. eta vs tors. theta energy: -57.038 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: 9, replica: 2 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -588.805891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.805891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.643570 (E_RNA) where: Base-Base interactions energy: -403.567 where: short stacking energy: -164.616 Base-Backbone interact. energy: -0.625 local terms energy: -185.451141 where: bonds (distance) C4'-P energy: -31.543 bonds (distance) P-C4' energy: -40.769 flat angles C4'-P-C4' energy: -31.868 flat angles P-C4'-P energy: -30.547 tors. eta vs tors. theta energy: -50.725 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: 5 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -563.324177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.324177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.943552 (E_RNA) where: Base-Base interactions energy: -407.103 where: short stacking energy: -150.705 Base-Backbone interact. energy: -0.810 local terms energy: -156.030295 where: bonds (distance) C4'-P energy: -30.515 bonds (distance) P-C4' energy: -31.564 flat angles C4'-P-C4' energy: -33.566 flat angles P-C4'-P energy: -20.452 tors. eta vs tors. theta energy: -39.934 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: 1, replica: 3 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -700.212932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.212932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.419097 (E_RNA) where: Base-Base interactions energy: -484.869 where: short stacking energy: -200.224 Base-Backbone interact. energy: -0.760 local terms energy: -214.789986 where: bonds (distance) C4'-P energy: -38.752 bonds (distance) P-C4' energy: -43.992 flat angles C4'-P-C4' energy: -40.348 flat angles P-C4'-P energy: -29.047 tors. eta vs tors. theta energy: -62.651 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: 352 Temperature: 0.950000 Total energy: -694.434829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.434829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.570108 (E_RNA) where: Base-Base interactions energy: -483.716 where: short stacking energy: -208.216 Base-Backbone interact. energy: -0.033 local terms energy: -210.820201 where: bonds (distance) C4'-P energy: -36.788 bonds (distance) P-C4' energy: -33.025 flat angles C4'-P-C4' energy: -42.765 flat angles P-C4'-P energy: -31.875 tors. eta vs tors. theta energy: -66.367 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: 10 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -675.674485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.674485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.358881 (E_RNA) where: Base-Base interactions energy: -470.641 where: short stacking energy: -203.074 Base-Backbone interact. energy: 0.885 local terms energy: -206.602250 where: bonds (distance) C4'-P energy: -31.771 bonds (distance) P-C4' energy: -40.279 flat angles C4'-P-C4' energy: -39.231 flat angles P-C4'-P energy: -32.339 tors. eta vs tors. theta energy: -62.982 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: 4, replica: 8 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -661.808866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.808866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.951078 (E_RNA) where: Base-Base interactions energy: -466.798 where: short stacking energy: -191.102 Base-Backbone interact. energy: -0.380 local terms energy: -194.772807 where: bonds (distance) C4'-P energy: -35.382 bonds (distance) P-C4' energy: -31.749 flat angles C4'-P-C4' energy: -42.441 flat angles P-C4'-P energy: -26.528 tors. eta vs tors. theta energy: -58.673 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: 6 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -658.166156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.166156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.569946 (E_RNA) where: Base-Base interactions energy: -468.964 where: short stacking energy: -200.733 Base-Backbone interact. energy: -0.098 local terms energy: -189.508253 where: bonds (distance) C4'-P energy: -23.604 bonds (distance) P-C4' energy: -33.387 flat angles C4'-P-C4' energy: -41.172 flat angles P-C4'-P energy: -27.456 tors. eta vs tors. theta energy: -63.890 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: 4 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -633.025447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.025447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.530506 (E_RNA) where: Base-Base interactions energy: -453.289 where: short stacking energy: -191.394 Base-Backbone interact. energy: -0.029 local terms energy: -180.212470 where: bonds (distance) C4'-P energy: -30.629 bonds (distance) P-C4' energy: -34.459 flat angles C4'-P-C4' energy: -36.996 flat angles P-C4'-P energy: -21.935 tors. eta vs tors. theta energy: -56.194 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -626.517549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.517549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.648818 (E_RNA) where: Base-Base interactions energy: -454.787 where: short stacking energy: -187.055 Base-Backbone interact. energy: -1.051 local terms energy: -172.811263 where: bonds (distance) C4'-P energy: -27.152 bonds (distance) P-C4' energy: -21.881 flat angles C4'-P-C4' energy: -37.428 flat angles P-C4'-P energy: -28.372 tors. eta vs tors. theta energy: -57.978 Dist. restrs. and SS energy: 2.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -609.171144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.171144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.532218 (E_RNA) where: Base-Base interactions energy: -426.516 where: short stacking energy: -172.270 Base-Backbone interact. energy: -0.157 local terms energy: -182.858874 where: bonds (distance) C4'-P energy: -35.791 bonds (distance) P-C4' energy: -34.781 flat angles C4'-P-C4' energy: -37.021 flat angles P-C4'-P energy: -22.403 tors. eta vs tors. theta energy: -52.863 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: 9, replica: 5 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -559.615562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.615562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.812744 (E_RNA) where: Base-Base interactions energy: -397.308 where: short stacking energy: -150.512 Base-Backbone interact. energy: -0.734 local terms energy: -163.770985 where: bonds (distance) C4'-P energy: -32.247 bonds (distance) P-C4' energy: -30.614 flat angles C4'-P-C4' energy: -32.537 flat angles P-C4'-P energy: -23.501 tors. eta vs tors. theta energy: -44.872 Dist. restrs. and SS energy: 2.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -583.445780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.445780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.656598 (E_RNA) where: Base-Base interactions energy: -419.574 where: short stacking energy: -170.342 Base-Backbone interact. energy: -0.140 local terms energy: -163.941860 where: bonds (distance) C4'-P energy: -19.586 bonds (distance) P-C4' energy: -30.295 flat angles C4'-P-C4' energy: -39.121 flat angles P-C4'-P energy: -27.673 tors. eta vs tors. theta energy: -47.266 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: 1, replica: 3 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -712.411072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.411072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.758312 (E_RNA) where: Base-Base interactions energy: -500.496 where: short stacking energy: -211.896 Base-Backbone interact. energy: -0.061 local terms energy: -212.201681 where: bonds (distance) C4'-P energy: -37.460 bonds (distance) P-C4' energy: -40.359 flat angles C4'-P-C4' energy: -37.077 flat angles P-C4'-P energy: -32.318 tors. eta vs tors. theta energy: -64.989 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: 353 Temperature: 0.950000 Total energy: -686.721626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.721626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.059034 (E_RNA) where: Base-Base interactions energy: -488.271 where: short stacking energy: -208.233 Base-Backbone interact. energy: -0.095 local terms energy: -198.692979 where: bonds (distance) C4'-P energy: -28.912 bonds (distance) P-C4' energy: -38.559 flat angles C4'-P-C4' energy: -40.789 flat angles P-C4'-P energy: -27.696 tors. eta vs tors. theta energy: -62.736 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: 10 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -685.959769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.959769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.275802 (E_RNA) where: Base-Base interactions energy: -479.507 where: short stacking energy: -185.891 Base-Backbone interact. energy: -0.066 local terms energy: -206.702496 where: bonds (distance) C4'-P energy: -38.058 bonds (distance) P-C4' energy: -35.524 flat angles C4'-P-C4' energy: -42.974 flat angles P-C4'-P energy: -30.555 tors. eta vs tors. theta energy: -59.592 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -678.231805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.231805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.841229 (E_RNA) where: Base-Base interactions energy: -471.050 where: short stacking energy: -203.961 Base-Backbone interact. energy: -0.129 local terms energy: -207.661828 where: bonds (distance) C4'-P energy: -37.390 bonds (distance) P-C4' energy: -34.259 flat angles C4'-P-C4' energy: -41.916 flat angles P-C4'-P energy: -28.275 tors. eta vs tors. theta energy: -65.822 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -658.322036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.322036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.492180 (E_RNA) where: Base-Base interactions energy: -469.405 where: short stacking energy: -188.308 Base-Backbone interact. energy: 0.488 local terms energy: -189.575039 where: bonds (distance) C4'-P energy: -26.087 bonds (distance) P-C4' energy: -38.660 flat angles C4'-P-C4' energy: -40.067 flat angles P-C4'-P energy: -28.264 tors. eta vs tors. theta energy: -56.496 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: 4 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -624.866991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.866991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.232635 (E_RNA) where: Base-Base interactions energy: -448.240 where: short stacking energy: -172.440 Base-Backbone interact. energy: -0.202 local terms energy: -176.789736 where: bonds (distance) C4'-P energy: -34.739 bonds (distance) P-C4' energy: -28.489 flat angles C4'-P-C4' energy: -36.922 flat angles P-C4'-P energy: -22.103 tors. eta vs tors. theta energy: -54.536 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: 9 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -625.263757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.263757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.604842 (E_RNA) where: Base-Base interactions energy: -438.957 where: short stacking energy: -174.446 Base-Backbone interact. energy: -0.825 local terms energy: -185.823487 where: bonds (distance) C4'-P energy: -38.580 bonds (distance) P-C4' energy: -28.741 flat angles C4'-P-C4' energy: -39.847 flat angles P-C4'-P energy: -22.866 tors. eta vs tors. theta energy: -55.791 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: 353 Temperature: 1.250000 Total energy: -586.079569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.079569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.592380 (E_RNA) where: Base-Base interactions energy: -412.856 where: short stacking energy: -166.929 Base-Backbone interact. energy: -0.197 local terms energy: -173.539875 where: bonds (distance) C4'-P energy: -33.270 bonds (distance) P-C4' energy: -34.447 flat angles C4'-P-C4' energy: -41.132 flat angles P-C4'-P energy: -20.517 tors. eta vs tors. theta energy: -44.174 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: 9, replica: 1 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -608.219617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.219617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.583012 (E_RNA) where: Base-Base interactions energy: -424.229 where: short stacking energy: -177.492 Base-Backbone interact. energy: 0.232 local terms energy: -184.586198 where: bonds (distance) C4'-P energy: -37.177 bonds (distance) P-C4' energy: -19.863 flat angles C4'-P-C4' energy: -43.751 flat angles P-C4'-P energy: -28.093 tors. eta vs tors. theta energy: -55.702 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: 10, replica: 2 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -536.268598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.268598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.947707 (E_RNA) where: Base-Base interactions energy: -385.025 where: short stacking energy: -150.564 Base-Backbone interact. energy: -0.372 local terms energy: -151.551302 where: bonds (distance) C4'-P energy: -17.605 bonds (distance) P-C4' energy: -33.315 flat angles C4'-P-C4' energy: -34.553 flat angles P-C4'-P energy: -20.245 tors. eta vs tors. theta energy: -45.834 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: 7 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -710.440151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.440151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.006570 (E_RNA) where: Base-Base interactions energy: -497.072 where: short stacking energy: -210.947 Base-Backbone interact. energy: 0.569 local terms energy: -214.503155 where: bonds (distance) C4'-P energy: -32.869 bonds (distance) P-C4' energy: -39.405 flat angles C4'-P-C4' energy: -42.717 flat angles P-C4'-P energy: -30.864 tors. eta vs tors. theta energy: -68.649 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: 2, replica: 3 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -694.228540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.228540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.351067 (E_RNA) where: Base-Base interactions energy: -488.878 where: short stacking energy: -203.335 Base-Backbone interact. energy: -0.080 local terms energy: -205.393782 where: bonds (distance) C4'-P energy: -37.532 bonds (distance) P-C4' energy: -36.362 flat angles C4'-P-C4' energy: -40.099 flat angles P-C4'-P energy: -26.527 tors. eta vs tors. theta energy: -64.875 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: 10 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -689.948618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.948618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.294513 (E_RNA) where: Base-Base interactions energy: -484.267 where: short stacking energy: -195.870 Base-Backbone interact. energy: -2.395 local terms energy: -203.632077 where: bonds (distance) C4'-P energy: -35.763 bonds (distance) P-C4' energy: -37.104 flat angles C4'-P-C4' energy: -40.275 flat angles P-C4'-P energy: -27.508 tors. eta vs tors. theta energy: -62.982 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: 6 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -665.644105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.644105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.006080 (E_RNA) where: Base-Base interactions energy: -467.338 where: short stacking energy: -198.911 Base-Backbone interact. energy: -0.774 local terms energy: -197.894102 where: bonds (distance) C4'-P energy: -36.929 bonds (distance) P-C4' energy: -34.563 flat angles C4'-P-C4' energy: -41.565 flat angles P-C4'-P energy: -24.838 tors. eta vs tors. theta energy: -59.999 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: 8 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -642.965684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.965684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.635836 (E_RNA) where: Base-Base interactions energy: -455.264 where: short stacking energy: -183.277 Base-Backbone interact. energy: -0.307 local terms energy: -188.065113 where: bonds (distance) C4'-P energy: -36.888 bonds (distance) P-C4' energy: -34.897 flat angles C4'-P-C4' energy: -38.601 flat angles P-C4'-P energy: -22.509 tors. eta vs tors. theta energy: -55.169 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: 4 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -638.286983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.286983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.859826 (E_RNA) where: Base-Base interactions energy: -460.808 where: short stacking energy: -193.195 Base-Backbone interact. energy: -0.030 local terms energy: -178.021753 where: bonds (distance) C4'-P energy: -29.887 bonds (distance) P-C4' energy: -32.821 flat angles C4'-P-C4' energy: -39.191 flat angles P-C4'-P energy: -25.092 tors. eta vs tors. theta energy: -51.031 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: 9 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -621.535353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.535353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.406088 (E_RNA) where: Base-Base interactions energy: -447.038 where: short stacking energy: -176.910 Base-Backbone interact. energy: -0.204 local terms energy: -175.164224 where: bonds (distance) C4'-P energy: -36.859 bonds (distance) P-C4' energy: -31.020 flat angles C4'-P-C4' energy: -35.266 flat angles P-C4'-P energy: -17.044 tors. eta vs tors. theta energy: -54.976 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: 5 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -589.383941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.383941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.665812 (E_RNA) where: Base-Base interactions energy: -438.488 where: short stacking energy: -183.791 Base-Backbone interact. energy: -0.361 local terms energy: -150.817339 where: bonds (distance) C4'-P energy: -27.470 bonds (distance) P-C4' energy: -36.293 flat angles C4'-P-C4' energy: -28.817 flat angles P-C4'-P energy: -16.528 tors. eta vs tors. theta energy: -41.709 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: 2 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -560.764023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.764023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.029640 (E_RNA) where: Base-Base interactions energy: -396.758 where: short stacking energy: -159.920 Base-Backbone interact. energy: -0.516 local terms energy: -163.755626 where: bonds (distance) C4'-P energy: -28.776 bonds (distance) P-C4' energy: -33.509 flat angles C4'-P-C4' energy: -34.648 flat angles P-C4'-P energy: -24.491 tors. eta vs tors. theta energy: -42.332 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: 10, replica: 1 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -604.353757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.353757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.629596 (E_RNA) where: Base-Base interactions energy: -445.210 where: short stacking energy: -173.094 Base-Backbone interact. energy: -0.063 local terms energy: -159.357210 where: bonds (distance) C4'-P energy: -31.850 bonds (distance) P-C4' energy: -26.846 flat angles C4'-P-C4' energy: -27.578 flat angles P-C4'-P energy: -22.257 tors. eta vs tors. theta energy: -50.825 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: 7 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -704.740356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.740356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.954959 (E_RNA) where: Base-Base interactions energy: -486.132 where: short stacking energy: -198.396 Base-Backbone interact. energy: -0.175 local terms energy: -219.648077 where: bonds (distance) C4'-P energy: -33.805 bonds (distance) P-C4' energy: -37.617 flat angles C4'-P-C4' energy: -47.952 flat angles P-C4'-P energy: -34.199 tors. eta vs tors. theta energy: -66.074 Dist. restrs. and SS energy: 1.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -705.690240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.690240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.034254 (E_RNA) where: Base-Base interactions energy: -497.286 where: short stacking energy: -212.699 Base-Backbone interact. energy: -1.053 local terms energy: -207.696136 where: bonds (distance) C4'-P energy: -37.244 bonds (distance) P-C4' energy: -35.551 flat angles C4'-P-C4' energy: -38.452 flat angles P-C4'-P energy: -31.805 tors. eta vs tors. theta energy: -64.644 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: 355 Temperature: 1.000000 Total energy: -684.860241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.860241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.970876 (E_RNA) where: Base-Base interactions energy: -485.889 where: short stacking energy: -204.754 Base-Backbone interact. energy: -0.221 local terms energy: -198.860268 where: bonds (distance) C4'-P energy: -31.943 bonds (distance) P-C4' energy: -35.959 flat angles C4'-P-C4' energy: -35.029 flat angles P-C4'-P energy: -30.125 tors. eta vs tors. theta energy: -65.804 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: 4, replica: 6 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -671.275186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.275186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.103230 (E_RNA) where: Base-Base interactions energy: -470.261 where: short stacking energy: -197.074 Base-Backbone interact. energy: -0.172 local terms energy: -202.670500 where: bonds (distance) C4'-P energy: -31.661 bonds (distance) P-C4' energy: -40.109 flat angles C4'-P-C4' energy: -43.684 flat angles P-C4'-P energy: -26.948 tors. eta vs tors. theta energy: -60.268 Dist. restrs. and SS energy: 1.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -655.474435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.474435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.936715 (E_RNA) where: Base-Base interactions energy: -470.210 where: short stacking energy: -200.349 Base-Backbone interact. energy: -0.085 local terms energy: -185.641607 where: bonds (distance) C4'-P energy: -24.518 bonds (distance) P-C4' energy: -36.238 flat angles C4'-P-C4' energy: -32.477 flat angles P-C4'-P energy: -32.242 tors. eta vs tors. theta energy: -60.166 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: 9 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -633.155749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.155749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.507575 (E_RNA) where: Base-Base interactions energy: -442.196 where: short stacking energy: -177.553 Base-Backbone interact. energy: -0.853 local terms energy: -190.459296 where: bonds (distance) C4'-P energy: -32.479 bonds (distance) P-C4' energy: -36.757 flat angles C4'-P-C4' energy: -37.801 flat angles P-C4'-P energy: -29.085 tors. eta vs tors. theta energy: -54.338 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: 4 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -627.213354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.213354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.332847 (E_RNA) where: Base-Base interactions energy: -450.410 where: short stacking energy: -185.507 Base-Backbone interact. energy: -0.335 local terms energy: -176.588077 where: bonds (distance) C4'-P energy: -28.394 bonds (distance) P-C4' energy: -25.301 flat angles C4'-P-C4' energy: -46.316 flat angles P-C4'-P energy: -22.703 tors. eta vs tors. theta energy: -53.873 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: 2 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -585.022418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.022418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.342041 (E_RNA) where: Base-Base interactions energy: -426.000 where: short stacking energy: -165.670 Base-Backbone interact. energy: -1.489 local terms energy: -157.853272 where: bonds (distance) C4'-P energy: -27.546 bonds (distance) P-C4' energy: -36.752 flat angles C4'-P-C4' energy: -31.512 flat angles P-C4'-P energy: -13.623 tors. eta vs tors. theta energy: -48.421 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: 5 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -560.610714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.610714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.054360 (E_RNA) where: Base-Base interactions energy: -404.437 where: short stacking energy: -160.223 Base-Backbone interact. energy: -0.382 local terms energy: -156.235993 where: bonds (distance) C4'-P energy: -24.731 bonds (distance) P-C4' energy: -31.363 flat angles C4'-P-C4' energy: -41.277 flat angles P-C4'-P energy: -20.409 tors. eta vs tors. theta energy: -38.457 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: 1 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -582.782425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.782425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.431394 (E_RNA) where: Base-Base interactions energy: -420.200 where: short stacking energy: -172.012 Base-Backbone interact. energy: 0.525 local terms energy: -163.756495 where: bonds (distance) C4'-P energy: -28.347 bonds (distance) P-C4' energy: -30.546 flat angles C4'-P-C4' energy: -29.661 flat angles P-C4'-P energy: -25.926 tors. eta vs tors. theta energy: -49.276 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: 1, replica: 7 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -704.766163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.766163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.998690 (E_RNA) where: Base-Base interactions energy: -495.255 where: short stacking energy: -212.096 Base-Backbone interact. energy: -0.238 local terms energy: -209.505948 where: bonds (distance) C4'-P energy: -33.058 bonds (distance) P-C4' energy: -40.327 flat angles C4'-P-C4' energy: -40.459 flat angles P-C4'-P energy: -29.511 tors. eta vs tors. theta energy: -66.151 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: 10 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -697.926737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.926737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.149225 (E_RNA) where: Base-Base interactions energy: -487.064 where: short stacking energy: -211.172 Base-Backbone interact. energy: -0.022 local terms energy: -211.063756 where: bonds (distance) C4'-P energy: -35.522 bonds (distance) P-C4' energy: -40.574 flat angles C4'-P-C4' energy: -41.533 flat angles P-C4'-P energy: -26.303 tors. eta vs tors. theta energy: -67.131 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: 3, replica: 6 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -690.825659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.825659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.188274 (E_RNA) where: Base-Base interactions energy: -484.111 where: short stacking energy: -201.497 Base-Backbone interact. energy: -0.096 local terms energy: -206.981543 where: bonds (distance) C4'-P energy: -33.057 bonds (distance) P-C4' energy: -36.237 flat angles C4'-P-C4' energy: -42.382 flat angles P-C4'-P energy: -31.791 tors. eta vs tors. theta energy: -63.514 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: 356 Temperature: 1.050000 Total energy: -678.019974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.019974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.784438 (E_RNA) where: Base-Base interactions energy: -481.713 where: short stacking energy: -195.082 Base-Backbone interact. energy: -0.004 local terms energy: -197.067967 where: bonds (distance) C4'-P energy: -28.063 bonds (distance) P-C4' energy: -37.164 flat angles C4'-P-C4' energy: -36.745 flat angles P-C4'-P energy: -31.760 tors. eta vs tors. theta energy: -63.337 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: 5, replica: 8 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -657.865589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.865589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.993216 (E_RNA) where: Base-Base interactions energy: -468.390 where: short stacking energy: -191.748 Base-Backbone interact. energy: -0.163 local terms energy: -190.440575 where: bonds (distance) C4'-P energy: -30.198 bonds (distance) P-C4' energy: -29.667 flat angles C4'-P-C4' energy: -39.771 flat angles P-C4'-P energy: -31.140 tors. eta vs tors. theta energy: -59.665 Dist. restrs. and SS energy: 1.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -635.335720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.335720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.459823 (E_RNA) where: Base-Base interactions energy: -446.129 where: short stacking energy: -187.159 Base-Backbone interact. energy: -0.365 local terms energy: -189.966651 where: bonds (distance) C4'-P energy: -30.308 bonds (distance) P-C4' energy: -35.095 flat angles C4'-P-C4' energy: -36.697 flat angles P-C4'-P energy: -30.487 tors. eta vs tors. theta energy: -57.379 Dist. restrs. and SS energy: 1.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -602.356366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.356366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.130222 (E_RNA) where: Base-Base interactions energy: -429.708 where: short stacking energy: -175.234 Base-Backbone interact. energy: 0.690 local terms energy: -174.112221 where: bonds (distance) C4'-P energy: -27.207 bonds (distance) P-C4' energy: -27.109 flat angles C4'-P-C4' energy: -35.090 flat angles P-C4'-P energy: -28.011 tors. eta vs tors. theta energy: -56.696 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -580.056808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.056808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.315602 (E_RNA) where: Base-Base interactions energy: -405.319 where: short stacking energy: -163.678 Base-Backbone interact. energy: -0.840 local terms energy: -174.157272 where: bonds (distance) C4'-P energy: -35.553 bonds (distance) P-C4' energy: -26.673 flat angles C4'-P-C4' energy: -37.364 flat angles P-C4'-P energy: -24.455 tors. eta vs tors. theta energy: -50.112 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: 1 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -591.562835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.562835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.139013 (E_RNA) where: Base-Base interactions energy: -419.724 where: short stacking energy: -160.070 Base-Backbone interact. energy: 0.710 local terms energy: -173.125134 where: bonds (distance) C4'-P energy: -34.639 bonds (distance) P-C4' energy: -29.973 flat angles C4'-P-C4' energy: -36.723 flat angles P-C4'-P energy: -23.950 tors. eta vs tors. theta energy: -47.841 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: 10, replica: 5 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -540.420526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.420526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.762330 (E_RNA) where: Base-Base interactions energy: -393.257 where: short stacking energy: -155.197 Base-Backbone interact. energy: -0.211 local terms energy: -147.294090 where: bonds (distance) C4'-P energy: -22.277 bonds (distance) P-C4' energy: -26.173 flat angles C4'-P-C4' energy: -28.008 flat angles P-C4'-P energy: -24.428 tors. eta vs tors. theta energy: -46.408 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: 7 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -703.108424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.108424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.519688 (E_RNA) where: Base-Base interactions energy: -496.588 where: short stacking energy: -209.861 Base-Backbone interact. energy: 0.706 local terms energy: -207.637335 where: bonds (distance) C4'-P energy: -37.414 bonds (distance) P-C4' energy: -37.945 flat angles C4'-P-C4' energy: -38.516 flat angles P-C4'-P energy: -30.553 tors. eta vs tors. theta energy: -63.210 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: 10 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -692.559737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.559737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.019485 (E_RNA) where: Base-Base interactions energy: -483.186 where: short stacking energy: -204.578 Base-Backbone interact. energy: -0.322 local terms energy: -209.512315 where: bonds (distance) C4'-P energy: -30.502 bonds (distance) P-C4' energy: -37.209 flat angles C4'-P-C4' energy: -43.533 flat angles P-C4'-P energy: -34.451 tors. eta vs tors. theta energy: -63.818 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: 6 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -688.536461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.536461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.694324 (E_RNA) where: Base-Base interactions energy: -474.111 where: short stacking energy: -201.655 Base-Backbone interact. energy: -0.008 local terms energy: -214.575532 where: bonds (distance) C4'-P energy: -38.512 bonds (distance) P-C4' energy: -34.590 flat angles C4'-P-C4' energy: -41.911 flat angles P-C4'-P energy: -31.254 tors. eta vs tors. theta energy: -68.308 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: 4, replica: 3 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -668.928909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.928909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.380500 (E_RNA) where: Base-Base interactions energy: -473.603 where: short stacking energy: -196.434 Base-Backbone interact. energy: -0.230 local terms energy: -195.547522 where: bonds (distance) C4'-P energy: -37.135 bonds (distance) P-C4' energy: -36.805 flat angles C4'-P-C4' energy: -41.312 flat angles P-C4'-P energy: -21.334 tors. eta vs tors. theta energy: -58.962 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -645.739616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.739616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.217129 (E_RNA) where: Base-Base interactions energy: -448.948 where: short stacking energy: -181.671 Base-Backbone interact. energy: 0.165 local terms energy: -197.433965 where: bonds (distance) C4'-P energy: -41.749 bonds (distance) P-C4' energy: -28.066 flat angles C4'-P-C4' energy: -40.663 flat angles P-C4'-P energy: -27.988 tors. eta vs tors. theta energy: -58.969 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: 6, replica: 9 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -636.473733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.473733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.234274 (E_RNA) where: Base-Base interactions energy: -450.045 where: short stacking energy: -185.016 Base-Backbone interact. energy: -0.120 local terms energy: -187.068772 where: bonds (distance) C4'-P energy: -32.261 bonds (distance) P-C4' energy: -33.315 flat angles C4'-P-C4' energy: -39.006 flat angles P-C4'-P energy: -31.333 tors. eta vs tors. theta energy: -51.154 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -607.138508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.138508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.441762 (E_RNA) where: Base-Base interactions energy: -424.603 where: short stacking energy: -171.834 Base-Backbone interact. energy: -1.062 local terms energy: -181.777211 where: bonds (distance) C4'-P energy: -28.079 bonds (distance) P-C4' energy: -37.422 flat angles C4'-P-C4' energy: -42.475 flat angles P-C4'-P energy: -24.494 tors. eta vs tors. theta energy: -49.307 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: 357 Temperature: 1.250000 Total energy: -589.121782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.121782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.038903 (E_RNA) where: Base-Base interactions energy: -429.459 where: short stacking energy: -159.370 Base-Backbone interact. energy: -0.782 local terms energy: -159.797912 where: bonds (distance) C4'-P energy: -32.011 bonds (distance) P-C4' energy: -30.370 flat angles C4'-P-C4' energy: -32.475 flat angles P-C4'-P energy: -21.899 tors. eta vs tors. theta energy: -43.043 Dist. restrs. and SS energy: 0.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -593.886073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.886073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.339394 (E_RNA) where: Base-Base interactions energy: -409.336 where: short stacking energy: -162.114 Base-Backbone interact. energy: -0.527 local terms energy: -184.475973 where: bonds (distance) C4'-P energy: -34.871 bonds (distance) P-C4' energy: -40.061 flat angles C4'-P-C4' energy: -31.917 flat angles P-C4'-P energy: -27.964 tors. eta vs tors. theta energy: -49.663 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: 357 Temperature: 1.350000 Total energy: -554.331120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.331120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.730227 (E_RNA) where: Base-Base interactions energy: -401.731 where: short stacking energy: -146.872 Base-Backbone interact. energy: 1.489 local terms energy: -155.488929 where: bonds (distance) C4'-P energy: -32.528 bonds (distance) P-C4' energy: -29.042 flat angles C4'-P-C4' energy: -30.956 flat angles P-C4'-P energy: -11.694 tors. eta vs tors. theta energy: -51.268 Dist. restrs. and SS energy: 1.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -710.431458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.431458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.683704 (E_RNA) where: Base-Base interactions energy: -489.124 where: short stacking energy: -210.136 Base-Backbone interact. energy: -0.003 local terms energy: -221.557192 where: bonds (distance) C4'-P energy: -37.455 bonds (distance) P-C4' energy: -39.074 flat angles C4'-P-C4' energy: -45.730 flat angles P-C4'-P energy: -30.714 tors. eta vs tors. theta energy: -68.585 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: 7 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -704.254891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.254891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.783975 (E_RNA) where: Base-Base interactions energy: -491.403 where: short stacking energy: -214.235 Base-Backbone interact. energy: -0.151 local terms energy: -213.230371 where: bonds (distance) C4'-P energy: -33.019 bonds (distance) P-C4' energy: -39.681 flat angles C4'-P-C4' energy: -45.487 flat angles P-C4'-P energy: -30.279 tors. eta vs tors. theta energy: -64.764 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -695.741069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.741069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.613256 (E_RNA) where: Base-Base interactions energy: -483.717 where: short stacking energy: -194.919 Base-Backbone interact. energy: -1.783 local terms energy: -211.113938 where: bonds (distance) C4'-P energy: -34.458 bonds (distance) P-C4' energy: -39.592 flat angles C4'-P-C4' energy: -40.500 flat angles P-C4'-P energy: -33.483 tors. eta vs tors. theta energy: -63.081 Dist. restrs. and SS energy: 0.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -684.598490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.598490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.208166 (E_RNA) where: Base-Base interactions energy: -476.489 where: short stacking energy: -203.655 Base-Backbone interact. energy: -0.013 local terms energy: -208.706329 where: bonds (distance) C4'-P energy: -38.683 bonds (distance) P-C4' energy: -34.105 flat angles C4'-P-C4' energy: -44.112 flat angles P-C4'-P energy: -27.282 tors. eta vs tors. theta energy: -64.524 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -638.592618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.592618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.064842 (E_RNA) where: Base-Base interactions energy: -463.029 where: short stacking energy: -199.058 Base-Backbone interact. energy: -0.012 local terms energy: -176.024100 where: bonds (distance) C4'-P energy: -20.247 bonds (distance) P-C4' energy: -34.907 flat angles C4'-P-C4' energy: -34.564 flat angles P-C4'-P energy: -23.755 tors. eta vs tors. theta energy: -62.550 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -641.462679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.462679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.041580 (E_RNA) where: Base-Base interactions energy: -457.615 where: short stacking energy: -198.938 Base-Backbone interact. energy: 0.341 local terms energy: -184.767018 where: bonds (distance) C4'-P energy: -35.033 bonds (distance) P-C4' energy: -40.330 flat angles C4'-P-C4' energy: -36.701 flat angles P-C4'-P energy: -18.988 tors. eta vs tors. theta energy: -53.714 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: 358 Temperature: 1.200000 Total energy: -638.187779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.187779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.749007 (E_RNA) where: Base-Base interactions energy: -456.376 where: short stacking energy: -195.360 Base-Backbone interact. energy: -0.058 local terms energy: -182.315084 where: bonds (distance) C4'-P energy: -30.256 bonds (distance) P-C4' energy: -28.686 flat angles C4'-P-C4' energy: -38.828 flat angles P-C4'-P energy: -24.107 tors. eta vs tors. theta energy: -60.438 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: 8, replica: 1 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -592.093395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.093395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.462118 (E_RNA) where: Base-Base interactions energy: -440.897 where: short stacking energy: -172.272 Base-Backbone interact. energy: -0.146 local terms energy: -151.419482 where: bonds (distance) C4'-P energy: -27.260 bonds (distance) P-C4' energy: -21.630 flat angles C4'-P-C4' energy: -39.914 flat angles P-C4'-P energy: -13.418 tors. eta vs tors. theta energy: -49.198 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: 5 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -562.259343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.259343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.924715 (E_RNA) where: Base-Base interactions energy: -390.493 where: short stacking energy: -137.599 Base-Backbone interact. energy: -0.639 local terms energy: -171.792328 where: bonds (distance) C4'-P energy: -37.501 bonds (distance) P-C4' energy: -30.581 flat angles C4'-P-C4' energy: -33.187 flat angles P-C4'-P energy: -25.693 tors. eta vs tors. theta energy: -44.831 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -566.657768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.657768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.317529 (E_RNA) where: Base-Base interactions energy: -402.128 where: short stacking energy: -153.698 Base-Backbone interact. energy: 0.103 local terms energy: -165.292670 where: bonds (distance) C4'-P energy: -30.620 bonds (distance) P-C4' energy: -30.656 flat angles C4'-P-C4' energy: -41.508 flat angles P-C4'-P energy: -23.632 tors. eta vs tors. theta energy: -38.877 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: 10 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -721.875847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.875847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.190876 (E_RNA) where: Base-Base interactions energy: -506.521 where: short stacking energy: -214.587 Base-Backbone interact. energy: 0.517 local terms energy: -216.186574 where: bonds (distance) C4'-P energy: -31.763 bonds (distance) P-C4' energy: -38.737 flat angles C4'-P-C4' energy: -43.596 flat angles P-C4'-P energy: -31.899 tors. eta vs tors. theta energy: -70.192 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: 3 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -711.299698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.299698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.503098 (E_RNA) where: Base-Base interactions energy: -494.669 where: short stacking energy: -213.277 Base-Backbone interact. energy: -1.025 local terms energy: -215.808202 where: bonds (distance) C4'-P energy: -38.946 bonds (distance) P-C4' energy: -38.125 flat angles C4'-P-C4' energy: -45.864 flat angles P-C4'-P energy: -31.234 tors. eta vs tors. theta energy: -61.640 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: 359 Temperature: 1.000000 Total energy: -677.022264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.022264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.870049 (E_RNA) where: Base-Base interactions energy: -478.382 where: short stacking energy: -194.308 Base-Backbone interact. energy: -0.165 local terms energy: -199.323010 where: bonds (distance) C4'-P energy: -38.312 bonds (distance) P-C4' energy: -29.347 flat angles C4'-P-C4' energy: -41.127 flat angles P-C4'-P energy: -31.025 tors. eta vs tors. theta energy: -59.512 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: 4, replica: 6 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -676.198761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.198761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.505883 (E_RNA) where: Base-Base interactions energy: -466.412 where: short stacking energy: -196.480 Base-Backbone interact. energy: -0.424 local terms energy: -209.669746 where: bonds (distance) C4'-P energy: -34.454 bonds (distance) P-C4' energy: -41.370 flat angles C4'-P-C4' energy: -39.866 flat angles P-C4'-P energy: -33.634 tors. eta vs tors. theta energy: -60.346 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: 5, replica: 8 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -644.163262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.163262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.772809 (E_RNA) where: Base-Base interactions energy: -466.894 where: short stacking energy: -180.628 Base-Backbone interact. energy: -0.008 local terms energy: -177.871083 where: bonds (distance) C4'-P energy: -28.459 bonds (distance) P-C4' energy: -30.666 flat angles C4'-P-C4' energy: -34.982 flat angles P-C4'-P energy: -24.220 tors. eta vs tors. theta energy: -59.543 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: 4 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -656.857170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.857170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.612807 (E_RNA) where: Base-Base interactions energy: -451.623 where: short stacking energy: -187.197 Base-Backbone interact. energy: -0.055 local terms energy: -205.935253 where: bonds (distance) C4'-P energy: -34.316 bonds (distance) P-C4' energy: -36.329 flat angles C4'-P-C4' energy: -47.058 flat angles P-C4'-P energy: -28.608 tors. eta vs tors. theta energy: -59.624 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: 7, replica: 9 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -619.475203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.475203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.161853 (E_RNA) where: Base-Base interactions energy: -423.137 where: short stacking energy: -165.139 Base-Backbone interact. energy: -0.012 local terms energy: -197.012064 where: bonds (distance) C4'-P energy: -31.951 bonds (distance) P-C4' energy: -37.326 flat angles C4'-P-C4' energy: -39.639 flat angles P-C4'-P energy: -26.506 tors. eta vs tors. theta energy: -61.590 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -595.224220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.224220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.679312 (E_RNA) where: Base-Base interactions energy: -409.334 where: short stacking energy: -176.075 Base-Backbone interact. energy: -0.320 local terms energy: -186.025099 where: bonds (distance) C4'-P energy: -39.149 bonds (distance) P-C4' energy: -29.944 flat angles C4'-P-C4' energy: -36.976 flat angles P-C4'-P energy: -24.248 tors. eta vs tors. theta energy: -55.707 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -581.156433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.156433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.637444 (E_RNA) where: Base-Base interactions energy: -415.166 where: short stacking energy: -170.555 Base-Backbone interact. energy: -0.842 local terms energy: -165.629406 where: bonds (distance) C4'-P energy: -24.262 bonds (distance) P-C4' energy: -33.387 flat angles C4'-P-C4' energy: -33.657 flat angles P-C4'-P energy: -27.672 tors. eta vs tors. theta energy: -46.651 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -558.388914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.388914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.733039 (E_RNA) where: Base-Base interactions energy: -398.051 where: short stacking energy: -154.836 Base-Backbone interact. energy: -0.779 local terms energy: -159.903354 where: bonds (distance) C4'-P energy: -23.317 bonds (distance) P-C4' energy: -35.320 flat angles C4'-P-C4' energy: -31.870 flat angles P-C4'-P energy: -26.925 tors. eta vs tors. theta energy: -42.470 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: 1, replica: 3 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -695.035302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.035302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.174933 (E_RNA) where: Base-Base interactions energy: -490.903 where: short stacking energy: -207.252 Base-Backbone interact. energy: -0.018 local terms energy: -204.253986 where: bonds (distance) C4'-P energy: -31.545 bonds (distance) P-C4' energy: -42.996 flat angles C4'-P-C4' energy: -44.265 flat angles P-C4'-P energy: -25.571 tors. eta vs tors. theta energy: -59.877 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: 2, replica: 10 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -696.399633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.399633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.523689 (E_RNA) where: Base-Base interactions energy: -486.917 where: short stacking energy: -209.868 Base-Backbone interact. energy: -0.230 local terms energy: -209.376404 where: bonds (distance) C4'-P energy: -34.949 bonds (distance) P-C4' energy: -34.878 flat angles C4'-P-C4' energy: -44.204 flat angles P-C4'-P energy: -28.780 tors. eta vs tors. theta energy: -66.566 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -676.214243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.214243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.366959 (E_RNA) where: Base-Base interactions energy: -479.835 where: short stacking energy: -195.727 Base-Backbone interact. energy: -0.068 local terms energy: -196.464310 where: bonds (distance) C4'-P energy: -40.795 bonds (distance) P-C4' energy: -30.818 flat angles C4'-P-C4' energy: -36.828 flat angles P-C4'-P energy: -27.029 tors. eta vs tors. theta energy: -60.995 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: 6 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -662.081567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.081567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.568574 (E_RNA) where: Base-Base interactions energy: -456.873 where: short stacking energy: -174.189 Base-Backbone interact. energy: -0.009 local terms energy: -205.686547 where: bonds (distance) C4'-P energy: -39.011 bonds (distance) P-C4' energy: -40.649 flat angles C4'-P-C4' energy: -39.407 flat angles P-C4'-P energy: -32.224 tors. eta vs tors. theta energy: -54.395 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: 4 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -652.583799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.583799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.070670 (E_RNA) where: Base-Base interactions energy: -464.586 where: short stacking energy: -197.671 Base-Backbone interact. energy: 1.257 local terms energy: -189.741092 where: bonds (distance) C4'-P energy: -26.032 bonds (distance) P-C4' energy: -28.245 flat angles C4'-P-C4' energy: -41.272 flat angles P-C4'-P energy: -29.793 tors. eta vs tors. theta energy: -64.399 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: 8 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -645.280821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.280821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.566834 (E_RNA) where: Base-Base interactions energy: -454.728 where: short stacking energy: -178.556 Base-Backbone interact. energy: -0.353 local terms energy: -190.485841 where: bonds (distance) C4'-P energy: -34.431 bonds (distance) P-C4' energy: -27.662 flat angles C4'-P-C4' energy: -42.388 flat angles P-C4'-P energy: -30.068 tors. eta vs tors. theta energy: -55.936 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: 360 Temperature: 1.200000 Total energy: -631.298557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.298557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.783615 (E_RNA) where: Base-Base interactions energy: -443.443 where: short stacking energy: -182.229 Base-Backbone interact. energy: -0.909 local terms energy: -187.431232 where: bonds (distance) C4'-P energy: -32.269 bonds (distance) P-C4' energy: -33.793 flat angles C4'-P-C4' energy: -36.718 flat angles P-C4'-P energy: -25.985 tors. eta vs tors. theta energy: -58.666 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: 5 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -602.127638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.127638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.970991 (E_RNA) where: Base-Base interactions energy: -444.764 where: short stacking energy: -171.823 Base-Backbone interact. energy: -0.072 local terms energy: -158.134445 where: bonds (distance) C4'-P energy: -28.495 bonds (distance) P-C4' energy: -26.536 flat angles C4'-P-C4' energy: -34.964 flat angles P-C4'-P energy: -20.726 tors. eta vs tors. theta energy: -47.413 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: 2 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -573.612750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.612750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.324795 (E_RNA) where: Base-Base interactions energy: -412.966 where: short stacking energy: -166.349 Base-Backbone interact. energy: 0.500 local terms energy: -161.858540 where: bonds (distance) C4'-P energy: -23.758 bonds (distance) P-C4' energy: -32.652 flat angles C4'-P-C4' energy: -35.193 flat angles P-C4'-P energy: -24.292 tors. eta vs tors. theta energy: -45.964 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: 1 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -601.559271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.559271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.786352 (E_RNA) where: Base-Base interactions energy: -428.321 where: short stacking energy: -180.387 Base-Backbone interact. energy: 0.088 local terms energy: -173.553500 where: bonds (distance) C4'-P energy: -20.584 bonds (distance) P-C4' energy: -32.451 flat angles C4'-P-C4' energy: -40.266 flat angles P-C4'-P energy: -24.499 tors. eta vs tors. theta energy: -55.754 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: 1, replica: 3 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -707.818426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.818426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.346339 (E_RNA) where: Base-Base interactions energy: -496.340 where: short stacking energy: -212.310 Base-Backbone interact. energy: -0.016 local terms energy: -211.990363 where: bonds (distance) C4'-P energy: -38.210 bonds (distance) P-C4' energy: -36.057 flat angles C4'-P-C4' energy: -42.855 flat angles P-C4'-P energy: -32.666 tors. eta vs tors. theta energy: -62.202 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -688.500010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.500010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.982693 (E_RNA) where: Base-Base interactions energy: -472.990 where: short stacking energy: -196.665 Base-Backbone interact. energy: -0.714 local terms energy: -215.278790 where: bonds (distance) C4'-P energy: -40.626 bonds (distance) P-C4' energy: -37.238 flat angles C4'-P-C4' energy: -40.443 flat angles P-C4'-P energy: -34.658 tors. eta vs tors. theta energy: -62.315 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: 7 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -676.136632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.136632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.300200 (E_RNA) where: Base-Base interactions energy: -478.104 where: short stacking energy: -192.941 Base-Backbone interact. energy: -0.090 local terms energy: -198.106349 where: bonds (distance) C4'-P energy: -29.191 bonds (distance) P-C4' energy: -34.753 flat angles C4'-P-C4' energy: -43.472 flat angles P-C4'-P energy: -29.724 tors. eta vs tors. theta energy: -60.966 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: 6 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -683.359515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.359515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.520279 (E_RNA) where: Base-Base interactions energy: -471.211 where: short stacking energy: -190.879 Base-Backbone interact. energy: -0.037 local terms energy: -212.271478 where: bonds (distance) C4'-P energy: -35.780 bonds (distance) P-C4' energy: -35.217 flat angles C4'-P-C4' energy: -45.419 flat angles P-C4'-P energy: -32.564 tors. eta vs tors. theta energy: -63.292 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: 4 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -618.643213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.643213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.906088 (E_RNA) where: Base-Base interactions energy: -449.799 where: short stacking energy: -180.635 Base-Backbone interact. energy: -0.115 local terms energy: -168.992256 where: bonds (distance) C4'-P energy: -25.386 bonds (distance) P-C4' energy: -34.392 flat angles C4'-P-C4' energy: -35.469 flat angles P-C4'-P energy: -23.730 tors. eta vs tors. theta energy: -50.016 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: 9 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -636.088474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.088474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.872253 (E_RNA) where: Base-Base interactions energy: -443.822 where: short stacking energy: -182.452 Base-Backbone interact. energy: -0.258 local terms energy: -192.793063 where: bonds (distance) C4'-P energy: -39.415 bonds (distance) P-C4' energy: -30.805 flat angles C4'-P-C4' energy: -38.772 flat angles P-C4'-P energy: -25.653 tors. eta vs tors. theta energy: -58.148 Dist. restrs. and SS energy: 0.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -630.392946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.392946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.973217 (E_RNA) where: Base-Base interactions energy: -452.194 where: short stacking energy: -182.980 Base-Backbone interact. energy: 0.258 local terms energy: -179.037591 where: bonds (distance) C4'-P energy: -19.617 bonds (distance) P-C4' energy: -36.200 flat angles C4'-P-C4' energy: -36.998 flat angles P-C4'-P energy: -29.737 tors. eta vs tors. theta energy: -56.485 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -592.548399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.548399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.116266 (E_RNA) where: Base-Base interactions energy: -417.963 where: short stacking energy: -161.085 Base-Backbone interact. energy: -0.060 local terms energy: -175.092986 where: bonds (distance) C4'-P energy: -29.704 bonds (distance) P-C4' energy: -26.943 flat angles C4'-P-C4' energy: -41.073 flat angles P-C4'-P energy: -29.343 tors. eta vs tors. theta energy: -48.030 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -596.270083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.270083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.862785 (E_RNA) where: Base-Base interactions energy: -422.983 where: short stacking energy: -170.198 Base-Backbone interact. energy: -0.235 local terms energy: -173.644628 where: bonds (distance) C4'-P energy: -40.297 bonds (distance) P-C4' energy: -34.863 flat angles C4'-P-C4' energy: -32.573 flat angles P-C4'-P energy: -15.994 tors. eta vs tors. theta energy: -49.918 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: 1 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -576.063095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.063095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.191403 (E_RNA) where: Base-Base interactions energy: -426.088 where: short stacking energy: -165.139 Base-Backbone interact. energy: -1.084 local terms energy: -149.019515 where: bonds (distance) C4'-P energy: -23.987 bonds (distance) P-C4' energy: -17.619 flat angles C4'-P-C4' energy: -34.284 flat angles P-C4'-P energy: -22.746 tors. eta vs tors. theta energy: -50.383 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: 1, replica: 3 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -709.523553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.523553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.956374 (E_RNA) where: Base-Base interactions energy: -497.501 where: short stacking energy: -198.093 Base-Backbone interact. energy: -0.122 local terms energy: -212.333160 where: bonds (distance) C4'-P energy: -41.219 bonds (distance) P-C4' energy: -33.016 flat angles C4'-P-C4' energy: -45.821 flat angles P-C4'-P energy: -28.362 tors. eta vs tors. theta energy: -63.914 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: 10 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -689.629958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.629958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.076940 (E_RNA) where: Base-Base interactions energy: -485.753 where: short stacking energy: -212.885 Base-Backbone interact. energy: -1.567 local terms energy: -202.757324 where: bonds (distance) C4'-P energy: -31.581 bonds (distance) P-C4' energy: -35.301 flat angles C4'-P-C4' energy: -40.282 flat angles P-C4'-P energy: -28.886 tors. eta vs tors. theta energy: -66.707 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: 6 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -681.321807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.321807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.495694 (E_RNA) where: Base-Base interactions energy: -480.758 where: short stacking energy: -197.229 Base-Backbone interact. energy: 0.193 local terms energy: -200.931460 where: bonds (distance) C4'-P energy: -34.796 bonds (distance) P-C4' energy: -33.590 flat angles C4'-P-C4' energy: -43.160 flat angles P-C4'-P energy: -27.756 tors. eta vs tors. theta energy: -61.629 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: 7 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -661.740958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.740958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.075560 (E_RNA) where: Base-Base interactions energy: -461.849 where: short stacking energy: -194.667 Base-Backbone interact. energy: -0.217 local terms energy: -200.008892 where: bonds (distance) C4'-P energy: -38.308 bonds (distance) P-C4' energy: -31.116 flat angles C4'-P-C4' energy: -43.080 flat angles P-C4'-P energy: -27.391 tors. eta vs tors. theta energy: -60.113 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: 362 Temperature: 1.100000 Total energy: -655.552698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.552698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.131610 (E_RNA) where: Base-Base interactions energy: -462.347 where: short stacking energy: -188.104 Base-Backbone interact. energy: -0.734 local terms energy: -193.050866 where: bonds (distance) C4'-P energy: -34.860 bonds (distance) P-C4' energy: -29.815 flat angles C4'-P-C4' energy: -43.444 flat angles P-C4'-P energy: -29.063 tors. eta vs tors. theta energy: -55.869 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: 4 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -589.922315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.922315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.138868 (E_RNA) where: Base-Base interactions energy: -412.873 where: short stacking energy: -160.177 Base-Backbone interact. energy: 2.995 local terms energy: -180.261453 where: bonds (distance) C4'-P energy: -29.719 bonds (distance) P-C4' energy: -36.599 flat angles C4'-P-C4' energy: -42.439 flat angles P-C4'-P energy: -27.866 tors. eta vs tors. theta energy: -43.638 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -610.257533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.257533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.709823 (E_RNA) where: Base-Base interactions energy: -436.654 where: short stacking energy: -178.602 Base-Backbone interact. energy: -0.199 local terms energy: -173.856357 where: bonds (distance) C4'-P energy: -24.489 bonds (distance) P-C4' energy: -30.624 flat angles C4'-P-C4' energy: -41.532 flat angles P-C4'-P energy: -24.296 tors. eta vs tors. theta energy: -52.914 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: 362 Temperature: 1.250000 Total energy: -618.546549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.546549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.229429 (E_RNA) where: Base-Base interactions energy: -440.081 where: short stacking energy: -181.855 Base-Backbone interact. energy: -0.084 local terms energy: -179.064561 where: bonds (distance) C4'-P energy: -37.886 bonds (distance) P-C4' energy: -24.992 flat angles C4'-P-C4' energy: -34.122 flat angles P-C4'-P energy: -27.979 tors. eta vs tors. theta energy: -54.084 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -600.022347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.022347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.412382 (E_RNA) where: Base-Base interactions energy: -423.034 where: short stacking energy: -174.189 Base-Backbone interact. energy: 0.195 local terms energy: -177.573572 where: bonds (distance) C4'-P energy: -33.924 bonds (distance) P-C4' energy: -28.906 flat angles C4'-P-C4' energy: -31.754 flat angles P-C4'-P energy: -27.496 tors. eta vs tors. theta energy: -55.494 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: 1 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -560.620493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.620493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.955414 (E_RNA) where: Base-Base interactions energy: -400.829 where: short stacking energy: -161.263 Base-Backbone interact. energy: -0.023 local terms energy: -160.103370 where: bonds (distance) C4'-P energy: -30.719 bonds (distance) P-C4' energy: -30.334 flat angles C4'-P-C4' energy: -34.255 flat angles P-C4'-P energy: -12.346 tors. eta vs tors. theta energy: -52.449 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: 3 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -696.957404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.957404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.353976 (E_RNA) where: Base-Base interactions energy: -493.189 where: short stacking energy: -208.501 Base-Backbone interact. energy: -0.030 local terms energy: -204.134735 where: bonds (distance) C4'-P energy: -37.476 bonds (distance) P-C4' energy: -36.103 flat angles C4'-P-C4' energy: -43.909 flat angles P-C4'-P energy: -27.259 tors. eta vs tors. theta energy: -59.387 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: 6 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -701.967473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.967473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.171514 (E_RNA) where: Base-Base interactions energy: -486.021 where: short stacking energy: -206.321 Base-Backbone interact. energy: 0.073 local terms energy: -217.224050 where: bonds (distance) C4'-P energy: -37.529 bonds (distance) P-C4' energy: -37.555 flat angles C4'-P-C4' energy: -44.459 flat angles P-C4'-P energy: -33.084 tors. eta vs tors. theta energy: -64.598 Dist. restrs. and SS energy: 1.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -676.087834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.087834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.545006 (E_RNA) where: Base-Base interactions energy: -471.907 where: short stacking energy: -200.689 Base-Backbone interact. energy: -0.004 local terms energy: -204.633963 where: bonds (distance) C4'-P energy: -35.627 bonds (distance) P-C4' energy: -34.745 flat angles C4'-P-C4' energy: -45.871 flat angles P-C4'-P energy: -30.751 tors. eta vs tors. theta energy: -57.640 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: 4, replica: 7 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -675.185182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.185182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.196599 (E_RNA) where: Base-Base interactions energy: -470.208 where: short stacking energy: -206.508 Base-Backbone interact. energy: -1.893 local terms energy: -204.095267 where: bonds (distance) C4'-P energy: -32.997 bonds (distance) P-C4' energy: -36.103 flat angles C4'-P-C4' energy: -42.137 flat angles P-C4'-P energy: -27.014 tors. eta vs tors. theta energy: -65.844 Dist. restrs. and SS energy: 1.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -655.376169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.376169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.173060 (E_RNA) where: Base-Base interactions energy: -471.154 where: short stacking energy: -190.466 Base-Backbone interact. energy: -0.757 local terms energy: -184.262401 where: bonds (distance) C4'-P energy: -29.346 bonds (distance) P-C4' energy: -31.858 flat angles C4'-P-C4' energy: -38.887 flat angles P-C4'-P energy: -26.052 tors. eta vs tors. theta energy: -58.119 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: 6, replica: 2 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -617.067642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.067642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.510950 (E_RNA) where: Base-Base interactions energy: -443.044 where: short stacking energy: -180.271 Base-Backbone interact. energy: -0.365 local terms energy: -174.102066 where: bonds (distance) C4'-P energy: -30.371 bonds (distance) P-C4' energy: -31.251 flat angles C4'-P-C4' energy: -35.576 flat angles P-C4'-P energy: -25.954 tors. eta vs tors. theta energy: -50.950 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: 4 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -577.638221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.638221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.088081 (E_RNA) where: Base-Base interactions energy: -416.705 where: short stacking energy: -159.990 Base-Backbone interact. energy: -0.904 local terms energy: -160.478940 where: bonds (distance) C4'-P energy: -28.104 bonds (distance) P-C4' energy: -27.703 flat angles C4'-P-C4' energy: -38.822 flat angles P-C4'-P energy: -23.804 tors. eta vs tors. theta energy: -42.047 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: 5 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -614.328430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.328430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.448218 (E_RNA) where: Base-Base interactions energy: -435.084 where: short stacking energy: -168.619 Base-Backbone interact. energy: 0.594 local terms energy: -181.957830 where: bonds (distance) C4'-P energy: -31.894 bonds (distance) P-C4' energy: -35.794 flat angles C4'-P-C4' energy: -35.552 flat angles P-C4'-P energy: -24.813 tors. eta vs tors. theta energy: -53.905 Dist. restrs. and SS energy: 2.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -559.414372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.414372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.275320 (E_RNA) where: Base-Base interactions energy: -410.365 where: short stacking energy: -166.534 Base-Backbone interact. energy: -0.179 local terms energy: -149.731294 where: bonds (distance) C4'-P energy: -22.547 bonds (distance) P-C4' energy: -21.332 flat angles C4'-P-C4' energy: -31.345 flat angles P-C4'-P energy: -26.520 tors. eta vs tors. theta energy: -47.988 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: 1 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -559.390351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.390351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.854967 (E_RNA) where: Base-Base interactions energy: -396.727 where: short stacking energy: -156.690 Base-Backbone interact. energy: -0.358 local terms energy: -162.770223 where: bonds (distance) C4'-P energy: -30.839 bonds (distance) P-C4' energy: -20.793 flat angles C4'-P-C4' energy: -32.844 flat angles P-C4'-P energy: -27.732 tors. eta vs tors. theta energy: -50.562 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: 6 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -711.334793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.334793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.089811 (E_RNA) where: Base-Base interactions energy: -502.236 where: short stacking energy: -203.223 Base-Backbone interact. energy: -0.025 local terms energy: -209.828771 where: bonds (distance) C4'-P energy: -34.988 bonds (distance) P-C4' energy: -43.242 flat angles C4'-P-C4' energy: -41.663 flat angles P-C4'-P energy: -27.611 tors. eta vs tors. theta energy: -62.325 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -691.164198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.164198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.606508 (E_RNA) where: Base-Base interactions energy: -489.902 where: short stacking energy: -205.209 Base-Backbone interact. energy: -0.036 local terms energy: -201.668061 where: bonds (distance) C4'-P energy: -36.814 bonds (distance) P-C4' energy: -32.851 flat angles C4'-P-C4' energy: -39.353 flat angles P-C4'-P energy: -30.898 tors. eta vs tors. theta energy: -61.753 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -680.538303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.538303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.949679 (E_RNA) where: Base-Base interactions energy: -476.810 where: short stacking energy: -203.189 Base-Backbone interact. energy: -0.346 local terms energy: -203.793157 where: bonds (distance) C4'-P energy: -37.808 bonds (distance) P-C4' energy: -35.661 flat angles C4'-P-C4' energy: -41.505 flat angles P-C4'-P energy: -27.576 tors. eta vs tors. theta energy: -61.244 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: 7 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -675.893738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.893738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.243618 (E_RNA) where: Base-Base interactions energy: -474.852 where: short stacking energy: -208.197 Base-Backbone interact. energy: -0.003 local terms energy: -201.388587 where: bonds (distance) C4'-P energy: -34.642 bonds (distance) P-C4' energy: -28.440 flat angles C4'-P-C4' energy: -40.762 flat angles P-C4'-P energy: -32.403 tors. eta vs tors. theta energy: -65.141 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -616.099808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.099808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.407542 (E_RNA) where: Base-Base interactions energy: -434.417 where: short stacking energy: -167.684 Base-Backbone interact. energy: -0.491 local terms energy: -181.499528 where: bonds (distance) C4'-P energy: -35.580 bonds (distance) P-C4' energy: -34.512 flat angles C4'-P-C4' energy: -38.029 flat angles P-C4'-P energy: -26.909 tors. eta vs tors. theta energy: -46.468 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: 6, replica: 9 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -653.327748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.327748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.417491 (E_RNA) where: Base-Base interactions energy: -471.337 where: short stacking energy: -195.898 Base-Backbone interact. energy: -0.644 local terms energy: -181.437218 where: bonds (distance) C4'-P energy: -31.244 bonds (distance) P-C4' energy: -27.608 flat angles C4'-P-C4' energy: -39.144 flat angles P-C4'-P energy: -26.168 tors. eta vs tors. theta energy: -57.273 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: 5 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -618.051114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.051114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.371828 (E_RNA) where: Base-Base interactions energy: -445.520 where: short stacking energy: -183.795 Base-Backbone interact. energy: -0.059 local terms energy: -172.792953 where: bonds (distance) C4'-P energy: -24.262 bonds (distance) P-C4' energy: -26.458 flat angles C4'-P-C4' energy: -35.418 flat angles P-C4'-P energy: -27.384 tors. eta vs tors. theta energy: -59.271 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: 4 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -572.355365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.355365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.088850 (E_RNA) where: Base-Base interactions energy: -411.853 where: short stacking energy: -161.499 Base-Backbone interact. energy: -0.159 local terms energy: -161.077159 where: bonds (distance) C4'-P energy: -21.862 bonds (distance) P-C4' energy: -32.099 flat angles C4'-P-C4' energy: -29.550 flat angles P-C4'-P energy: -29.451 tors. eta vs tors. theta energy: -48.115 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -581.653668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.653668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.228907 (E_RNA) where: Base-Base interactions energy: -420.177 where: short stacking energy: -156.003 Base-Backbone interact. energy: -1.061 local terms energy: -161.990654 where: bonds (distance) C4'-P energy: -30.781 bonds (distance) P-C4' energy: -29.364 flat angles C4'-P-C4' energy: -27.361 flat angles P-C4'-P energy: -24.702 tors. eta vs tors. theta energy: -49.783 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: 10, replica: 1 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -553.577076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.577076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.312478 (E_RNA) where: Base-Base interactions energy: -401.488 where: short stacking energy: -147.156 Base-Backbone interact. energy: -0.397 local terms energy: -152.426838 where: bonds (distance) C4'-P energy: -26.711 bonds (distance) P-C4' energy: -31.184 flat angles C4'-P-C4' energy: -36.703 flat angles P-C4'-P energy: -16.749 tors. eta vs tors. theta energy: -41.081 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: 1, replica: 6 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -719.422762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.422762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.312250 (E_RNA) where: Base-Base interactions energy: -499.757 where: short stacking energy: -198.362 Base-Backbone interact. energy: 0.855 local terms energy: -221.409411 where: bonds (distance) C4'-P energy: -41.688 bonds (distance) P-C4' energy: -38.028 flat angles C4'-P-C4' energy: -45.979 flat angles P-C4'-P energy: -32.124 tors. eta vs tors. theta energy: -63.590 Dist. restrs. and SS energy: 0.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -704.395041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.395041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.998251 (E_RNA) where: Base-Base interactions energy: -496.545 where: short stacking energy: -210.559 Base-Backbone interact. energy: -0.007 local terms energy: -208.445910 where: bonds (distance) C4'-P energy: -35.634 bonds (distance) P-C4' energy: -29.490 flat angles C4'-P-C4' energy: -41.742 flat angles P-C4'-P energy: -33.392 tors. eta vs tors. theta energy: -68.187 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -694.000829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.000829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.447922 (E_RNA) where: Base-Base interactions energy: -507.482 where: short stacking energy: -200.174 Base-Backbone interact. energy: -0.276 local terms energy: -186.690485 where: bonds (distance) C4'-P energy: -32.435 bonds (distance) P-C4' energy: -30.429 flat angles C4'-P-C4' energy: -33.717 flat angles P-C4'-P energy: -29.368 tors. eta vs tors. theta energy: -60.742 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: 4, replica: 7 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -671.349939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.349939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.986798 (E_RNA) where: Base-Base interactions energy: -467.201 where: short stacking energy: -197.154 Base-Backbone interact. energy: -1.079 local terms energy: -203.706869 where: bonds (distance) C4'-P energy: -33.091 bonds (distance) P-C4' energy: -34.730 flat angles C4'-P-C4' energy: -41.838 flat angles P-C4'-P energy: -28.478 tors. eta vs tors. theta energy: -65.570 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: 2 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -638.050747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.050747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.539579 (E_RNA) where: Base-Base interactions energy: -462.930 where: short stacking energy: -179.154 Base-Backbone interact. energy: -0.321 local terms energy: -175.288939 where: bonds (distance) C4'-P energy: -29.703 bonds (distance) P-C4' energy: -34.047 flat angles C4'-P-C4' energy: -34.906 flat angles P-C4'-P energy: -23.789 tors. eta vs tors. theta energy: -52.844 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: 5 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -637.614523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.614523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.973525 (E_RNA) where: Base-Base interactions energy: -451.161 where: short stacking energy: -185.664 Base-Backbone interact. energy: 0.665 local terms energy: -187.477585 where: bonds (distance) C4'-P energy: -39.339 bonds (distance) P-C4' energy: -30.177 flat angles C4'-P-C4' energy: -39.463 flat angles P-C4'-P energy: -20.188 tors. eta vs tors. theta energy: -58.310 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -648.670490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.670490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.962998 (E_RNA) where: Base-Base interactions energy: -456.586 where: short stacking energy: -187.567 Base-Backbone interact. energy: -0.530 local terms energy: -191.846383 where: bonds (distance) C4'-P energy: -27.066 bonds (distance) P-C4' energy: -41.089 flat angles C4'-P-C4' energy: -41.091 flat angles P-C4'-P energy: -25.784 tors. eta vs tors. theta energy: -56.815 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: 8 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -583.194330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.194330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.245069 (E_RNA) where: Base-Base interactions energy: -424.609 where: short stacking energy: -161.515 Base-Backbone interact. energy: -0.353 local terms energy: -159.282866 where: bonds (distance) C4'-P energy: -34.823 bonds (distance) P-C4' energy: -25.327 flat angles C4'-P-C4' energy: -30.932 flat angles P-C4'-P energy: -26.104 tors. eta vs tors. theta energy: -42.096 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: 9, replica: 4 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -567.451473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.451473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.376241 (E_RNA) where: Base-Base interactions energy: -383.208 where: short stacking energy: -140.574 Base-Backbone interact. energy: -0.479 local terms energy: -184.688417 where: bonds (distance) C4'-P energy: -36.795 bonds (distance) P-C4' energy: -36.681 flat angles C4'-P-C4' energy: -37.230 flat angles P-C4'-P energy: -30.028 tors. eta vs tors. theta energy: -43.954 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: 10, replica: 1 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -604.907501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.907501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.437835 (E_RNA) where: Base-Base interactions energy: -421.736 where: short stacking energy: -181.235 Base-Backbone interact. energy: -0.034 local terms energy: -183.667982 where: bonds (distance) C4'-P energy: -30.489 bonds (distance) P-C4' energy: -33.516 flat angles C4'-P-C4' energy: -40.760 flat angles P-C4'-P energy: -20.352 tors. eta vs tors. theta energy: -58.551 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: 10 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -699.855212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.855212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.600754 (E_RNA) where: Base-Base interactions energy: -489.842 where: short stacking energy: -206.500 Base-Backbone interact. energy: -0.077 local terms energy: -210.682097 where: bonds (distance) C4'-P energy: -38.935 bonds (distance) P-C4' energy: -40.351 flat angles C4'-P-C4' energy: -39.889 flat angles P-C4'-P energy: -29.879 tors. eta vs tors. theta energy: -61.629 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: 2, replica: 6 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -703.272605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.272605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.753070 (E_RNA) where: Base-Base interactions energy: -501.878 where: short stacking energy: -210.235 Base-Backbone interact. energy: 0.265 local terms energy: -202.139542 where: bonds (distance) C4'-P energy: -29.274 bonds (distance) P-C4' energy: -35.197 flat angles C4'-P-C4' energy: -41.767 flat angles P-C4'-P energy: -29.910 tors. eta vs tors. theta energy: -65.991 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -672.955856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.955856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.348462 (E_RNA) where: Base-Base interactions energy: -473.563 where: short stacking energy: -184.552 Base-Backbone interact. energy: -0.260 local terms energy: -199.525419 where: bonds (distance) C4'-P energy: -33.550 bonds (distance) P-C4' energy: -40.821 flat angles C4'-P-C4' energy: -41.286 flat angles P-C4'-P energy: -26.752 tors. eta vs tors. theta energy: -57.116 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: 4, replica: 7 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -672.944972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.944972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.180962 (E_RNA) where: Base-Base interactions energy: -466.732 where: short stacking energy: -179.217 Base-Backbone interact. energy: -0.381 local terms energy: -206.067846 where: bonds (distance) C4'-P energy: -36.623 bonds (distance) P-C4' energy: -34.575 flat angles C4'-P-C4' energy: -44.015 flat angles P-C4'-P energy: -29.145 tors. eta vs tors. theta energy: -61.710 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -649.267720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.267720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.291003 (E_RNA) where: Base-Base interactions energy: -451.742 where: short stacking energy: -180.509 Base-Backbone interact. energy: -0.703 local terms energy: -197.846258 where: bonds (distance) C4'-P energy: -38.299 bonds (distance) P-C4' energy: -37.171 flat angles C4'-P-C4' energy: -39.247 flat angles P-C4'-P energy: -25.092 tors. eta vs tors. theta energy: -58.037 Dist. restrs. and SS energy: 1.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -638.762907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.762907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.498789 (E_RNA) where: Base-Base interactions energy: -458.326 where: short stacking energy: -194.284 Base-Backbone interact. energy: -1.364 local terms energy: -179.808428 where: bonds (distance) C4'-P energy: -32.748 bonds (distance) P-C4' energy: -27.714 flat angles C4'-P-C4' energy: -31.645 flat angles P-C4'-P energy: -31.859 tors. eta vs tors. theta energy: -55.842 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -612.093080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.093080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.475713 (E_RNA) where: Base-Base interactions energy: -420.572 where: short stacking energy: -169.742 Base-Backbone interact. energy: -0.238 local terms energy: -191.666020 where: bonds (distance) C4'-P energy: -36.306 bonds (distance) P-C4' energy: -34.129 flat angles C4'-P-C4' energy: -43.810 flat angles P-C4'-P energy: -27.778 tors. eta vs tors. theta energy: -49.642 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -620.966068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.966068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.186847 (E_RNA) where: Base-Base interactions energy: -440.894 where: short stacking energy: -188.144 Base-Backbone interact. energy: 0.118 local terms energy: -180.411165 where: bonds (distance) C4'-P energy: -30.490 bonds (distance) P-C4' energy: -29.613 flat angles C4'-P-C4' energy: -34.532 flat angles P-C4'-P energy: -28.795 tors. eta vs tors. theta energy: -56.981 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: 9, replica: 1 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -621.067087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.067087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.293327 (E_RNA) where: Base-Base interactions energy: -445.306 where: short stacking energy: -178.321 Base-Backbone interact. energy: -0.066 local terms energy: -175.922200 where: bonds (distance) C4'-P energy: -32.401 bonds (distance) P-C4' energy: -23.577 flat angles C4'-P-C4' energy: -41.061 flat angles P-C4'-P energy: -25.053 tors. eta vs tors. theta energy: -53.830 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: 10, replica: 4 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -550.713175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.713175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.165047 (E_RNA) where: Base-Base interactions energy: -393.424 where: short stacking energy: -146.414 Base-Backbone interact. energy: -0.733 local terms energy: -157.008778 where: bonds (distance) C4'-P energy: -21.052 bonds (distance) P-C4' energy: -32.385 flat angles C4'-P-C4' energy: -36.690 flat angles P-C4'-P energy: -23.805 tors. eta vs tors. theta energy: -43.076 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: 10 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -704.908269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.908269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.309209 (E_RNA) where: Base-Base interactions energy: -489.946 where: short stacking energy: -208.704 Base-Backbone interact. energy: -1.190 local terms energy: -214.173135 where: bonds (distance) C4'-P energy: -35.821 bonds (distance) P-C4' energy: -39.686 flat angles C4'-P-C4' energy: -43.749 flat angles P-C4'-P energy: -30.524 tors. eta vs tors. theta energy: -64.393 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -678.056522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.056522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.540885 (E_RNA) where: Base-Base interactions energy: -476.073 where: short stacking energy: -189.632 Base-Backbone interact. energy: -0.372 local terms energy: -202.095835 where: bonds (distance) C4'-P energy: -40.838 bonds (distance) P-C4' energy: -31.810 flat angles C4'-P-C4' energy: -40.120 flat angles P-C4'-P energy: -30.990 tors. eta vs tors. theta energy: -58.338 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: 6 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -674.075517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.075517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.238287 (E_RNA) where: Base-Base interactions energy: -476.015 where: short stacking energy: -198.713 Base-Backbone interact. energy: -0.125 local terms energy: -198.098463 where: bonds (distance) C4'-P energy: -39.597 bonds (distance) P-C4' energy: -31.782 flat angles C4'-P-C4' energy: -39.382 flat angles P-C4'-P energy: -24.417 tors. eta vs tors. theta energy: -62.921 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -655.955190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.955190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.034942 (E_RNA) where: Base-Base interactions energy: -456.507 where: short stacking energy: -194.502 Base-Backbone interact. energy: -0.064 local terms energy: -199.463392 where: bonds (distance) C4'-P energy: -34.990 bonds (distance) P-C4' energy: -30.591 flat angles C4'-P-C4' energy: -43.489 flat angles P-C4'-P energy: -29.983 tors. eta vs tors. theta energy: -60.411 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: 5, replica: 2 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -664.840607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.840607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.221009 (E_RNA) where: Base-Base interactions energy: -471.584 where: short stacking energy: -198.386 Base-Backbone interact. energy: 0.999 local terms energy: -194.635890 where: bonds (distance) C4'-P energy: -36.921 bonds (distance) P-C4' energy: -35.532 flat angles C4'-P-C4' energy: -39.112 flat angles P-C4'-P energy: -22.993 tors. eta vs tors. theta energy: -60.078 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: 6, replica: 8 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -630.593758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.593758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.006321 (E_RNA) where: Base-Base interactions energy: -452.371 where: short stacking energy: -186.247 Base-Backbone interact. energy: -0.668 local terms energy: -177.967374 where: bonds (distance) C4'-P energy: -32.920 bonds (distance) P-C4' energy: -34.470 flat angles C4'-P-C4' energy: -32.306 flat angles P-C4'-P energy: -19.766 tors. eta vs tors. theta energy: -58.505 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: 5 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -635.990709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.990709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.173671 (E_RNA) where: Base-Base interactions energy: -463.281 where: short stacking energy: -191.401 Base-Backbone interact. energy: -0.183 local terms energy: -172.709693 where: bonds (distance) C4'-P energy: -35.263 bonds (distance) P-C4' energy: -27.918 flat angles C4'-P-C4' energy: -32.938 flat angles P-C4'-P energy: -21.582 tors. eta vs tors. theta energy: -55.009 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: 1 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -634.362146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.362146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.141522 (E_RNA) where: Base-Base interactions energy: -448.005 where: short stacking energy: -182.567 Base-Backbone interact. energy: -0.536 local terms energy: -187.600795 where: bonds (distance) C4'-P energy: -29.564 bonds (distance) P-C4' energy: -34.036 flat angles C4'-P-C4' energy: -37.763 flat angles P-C4'-P energy: -23.299 tors. eta vs tors. theta energy: -62.938 Dist. restrs. and SS energy: 1.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -596.463331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.463331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.460000 (E_RNA) where: Base-Base interactions energy: -418.084 where: short stacking energy: -161.677 Base-Backbone interact. energy: 0.190 local terms energy: -180.566413 where: bonds (distance) C4'-P energy: -27.504 bonds (distance) P-C4' energy: -34.231 flat angles C4'-P-C4' energy: -34.130 flat angles P-C4'-P energy: -30.876 tors. eta vs tors. theta energy: -53.826 Dist. restrs. and SS energy: 1.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -545.239514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.239514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.801583 (E_RNA) where: Base-Base interactions energy: -391.810 where: short stacking energy: -144.558 Base-Backbone interact. energy: -0.722 local terms energy: -153.268968 where: bonds (distance) C4'-P energy: -20.175 bonds (distance) P-C4' energy: -35.318 flat angles C4'-P-C4' energy: -37.641 flat angles P-C4'-P energy: -25.549 tors. eta vs tors. theta energy: -34.586 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: 10 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -709.734878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.734878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.066839 (E_RNA) where: Base-Base interactions energy: -495.783 where: short stacking energy: -206.995 Base-Backbone interact. energy: 0.391 local terms energy: -214.675483 where: bonds (distance) C4'-P energy: -42.018 bonds (distance) P-C4' energy: -36.898 flat angles C4'-P-C4' energy: -42.093 flat angles P-C4'-P energy: -30.507 tors. eta vs tors. theta energy: -63.159 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: 3 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -689.179472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.179472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.634315 (E_RNA) where: Base-Base interactions energy: -477.136 where: short stacking energy: -195.958 Base-Backbone interact. energy: 0.324 local terms energy: -212.823094 where: bonds (distance) C4'-P energy: -32.650 bonds (distance) P-C4' energy: -41.362 flat angles C4'-P-C4' energy: -42.427 flat angles P-C4'-P energy: -32.489 tors. eta vs tors. theta energy: -63.895 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: 6 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -683.189736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.189736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.146385 (E_RNA) where: Base-Base interactions energy: -485.530 where: short stacking energy: -197.770 Base-Backbone interact. energy: -0.408 local terms energy: -199.207843 where: bonds (distance) C4'-P energy: -38.367 bonds (distance) P-C4' energy: -36.113 flat angles C4'-P-C4' energy: -39.403 flat angles P-C4'-P energy: -25.998 tors. eta vs tors. theta energy: -59.327 Dist. restrs. and SS energy: 1.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -672.471571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.471571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.827158 (E_RNA) where: Base-Base interactions energy: -468.901 where: short stacking energy: -203.052 Base-Backbone interact. energy: -0.002 local terms energy: -203.923577 where: bonds (distance) C4'-P energy: -32.448 bonds (distance) P-C4' energy: -36.136 flat angles C4'-P-C4' energy: -42.115 flat angles P-C4'-P energy: -26.311 tors. eta vs tors. theta energy: -66.913 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: 5, replica: 2 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -653.007888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.007888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.886673 (E_RNA) where: Base-Base interactions energy: -461.732 where: short stacking energy: -191.017 Base-Backbone interact. energy: -0.054 local terms energy: -192.101342 where: bonds (distance) C4'-P energy: -33.177 bonds (distance) P-C4' energy: -34.981 flat angles C4'-P-C4' energy: -39.331 flat angles P-C4'-P energy: -20.721 tors. eta vs tors. theta energy: -63.891 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: 6, replica: 8 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -614.841091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.841091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.137524 (E_RNA) where: Base-Base interactions energy: -446.008 where: short stacking energy: -174.995 Base-Backbone interact. energy: 0.787 local terms energy: -169.916839 where: bonds (distance) C4'-P energy: -31.138 bonds (distance) P-C4' energy: -29.193 flat angles C4'-P-C4' energy: -35.798 flat angles P-C4'-P energy: -21.394 tors. eta vs tors. theta energy: -52.394 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: 7, replica: 1 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -635.966924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.966924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.351331 (E_RNA) where: Base-Base interactions energy: -450.505 where: short stacking energy: -181.289 Base-Backbone interact. energy: -0.064 local terms energy: -185.782737 where: bonds (distance) C4'-P energy: -36.599 bonds (distance) P-C4' energy: -31.861 flat angles C4'-P-C4' energy: -41.254 flat angles P-C4'-P energy: -24.372 tors. eta vs tors. theta energy: -51.697 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: 5 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -620.090000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.090000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.871815 (E_RNA) where: Base-Base interactions energy: -439.222 where: short stacking energy: -184.673 Base-Backbone interact. energy: -0.230 local terms energy: -181.419760 where: bonds (distance) C4'-P energy: -29.912 bonds (distance) P-C4' energy: -35.419 flat angles C4'-P-C4' energy: -33.497 flat angles P-C4'-P energy: -22.926 tors. eta vs tors. theta energy: -59.666 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: 9, replica: 9 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -561.334987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.334987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.545212 (E_RNA) where: Base-Base interactions energy: -388.735 where: short stacking energy: -158.411 Base-Backbone interact. energy: -0.289 local terms energy: -172.521273 where: bonds (distance) C4'-P energy: -27.394 bonds (distance) P-C4' energy: -40.057 flat angles C4'-P-C4' energy: -30.401 flat angles P-C4'-P energy: -25.357 tors. eta vs tors. theta energy: -49.312 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: 10, replica: 4 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -531.371954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.371954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.877876 (E_RNA) where: Base-Base interactions energy: -370.712 where: short stacking energy: -146.760 Base-Backbone interact. energy: -0.376 local terms energy: -160.790002 where: bonds (distance) C4'-P energy: -31.850 bonds (distance) P-C4' energy: -26.840 flat angles C4'-P-C4' energy: -36.945 flat angles P-C4'-P energy: -21.918 tors. eta vs tors. theta energy: -43.237 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -718.545401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.545401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.930640 (E_RNA) where: Base-Base interactions energy: -504.465 where: short stacking energy: -206.960 Base-Backbone interact. energy: -0.260 local terms energy: -214.204930 where: bonds (distance) C4'-P energy: -40.019 bonds (distance) P-C4' energy: -40.435 flat angles C4'-P-C4' energy: -42.297 flat angles P-C4'-P energy: -25.998 tors. eta vs tors. theta energy: -65.456 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -689.025947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.025947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.536397 (E_RNA) where: Base-Base interactions energy: -476.321 where: short stacking energy: -193.939 Base-Backbone interact. energy: -0.162 local terms energy: -213.052991 where: bonds (distance) C4'-P energy: -38.154 bonds (distance) P-C4' energy: -38.513 flat angles C4'-P-C4' energy: -37.939 flat angles P-C4'-P energy: -36.170 tors. eta vs tors. theta energy: -62.277 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -677.982669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.982669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.600992 (E_RNA) where: Base-Base interactions energy: -473.221 where: short stacking energy: -196.693 Base-Backbone interact. energy: -0.986 local terms energy: -204.394679 where: bonds (distance) C4'-P energy: -41.795 bonds (distance) P-C4' energy: -33.009 flat angles C4'-P-C4' energy: -39.749 flat angles P-C4'-P energy: -31.187 tors. eta vs tors. theta energy: -58.655 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: 4, replica: 7 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -675.289723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.289723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.459952 (E_RNA) where: Base-Base interactions energy: -471.014 where: short stacking energy: -194.307 Base-Backbone interact. energy: -0.004 local terms energy: -204.442559 where: bonds (distance) C4'-P energy: -35.684 bonds (distance) P-C4' energy: -29.418 flat angles C4'-P-C4' energy: -45.917 flat angles P-C4'-P energy: -29.320 tors. eta vs tors. theta energy: -64.103 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: 2 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -671.129234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.129234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.700778 (E_RNA) where: Base-Base interactions energy: -479.732 where: short stacking energy: -193.605 Base-Backbone interact. energy: -0.169 local terms energy: -191.800175 where: bonds (distance) C4'-P energy: -25.577 bonds (distance) P-C4' energy: -37.042 flat angles C4'-P-C4' energy: -36.305 flat angles P-C4'-P energy: -27.214 tors. eta vs tors. theta energy: -65.662 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: 1 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -640.913072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.913072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.936528 (E_RNA) where: Base-Base interactions energy: -445.728 where: short stacking energy: -184.298 Base-Backbone interact. energy: -0.313 local terms energy: -195.894965 where: bonds (distance) C4'-P energy: -36.071 bonds (distance) P-C4' energy: -30.774 flat angles C4'-P-C4' energy: -40.924 flat angles P-C4'-P energy: -27.820 tors. eta vs tors. theta energy: -60.306 Dist. restrs. and SS energy: 1.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -637.896682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.896682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.783687 (E_RNA) where: Base-Base interactions energy: -443.270 where: short stacking energy: -180.558 Base-Backbone interact. energy: -1.339 local terms energy: -194.174313 where: bonds (distance) C4'-P energy: -36.366 bonds (distance) P-C4' energy: -38.427 flat angles C4'-P-C4' energy: -35.390 flat angles P-C4'-P energy: -27.201 tors. eta vs tors. theta energy: -56.791 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: 5 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -613.937844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.937844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.306888 (E_RNA) where: Base-Base interactions energy: -433.010 where: short stacking energy: -190.011 Base-Backbone interact. energy: -0.007 local terms energy: -181.290622 where: bonds (distance) C4'-P energy: -27.197 bonds (distance) P-C4' energy: -36.181 flat angles C4'-P-C4' energy: -39.312 flat angles P-C4'-P energy: -22.495 tors. eta vs tors. theta energy: -56.106 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: 9 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -572.054256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.054256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.414568 (E_RNA) where: Base-Base interactions energy: -402.623 where: short stacking energy: -167.176 Base-Backbone interact. energy: -0.627 local terms energy: -169.164907 where: bonds (distance) C4'-P energy: -33.026 bonds (distance) P-C4' energy: -27.209 flat angles C4'-P-C4' energy: -39.710 flat angles P-C4'-P energy: -22.209 tors. eta vs tors. theta energy: -47.012 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -512.921677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.921677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.615934 (E_RNA) where: Base-Base interactions energy: -374.971 where: short stacking energy: -138.824 Base-Backbone interact. energy: -0.704 local terms energy: -137.941043 where: bonds (distance) C4'-P energy: -25.306 bonds (distance) P-C4' energy: -26.841 flat angles C4'-P-C4' energy: -37.255 flat angles P-C4'-P energy: -16.925 tors. eta vs tors. theta energy: -31.613 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: 10 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -721.301931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.301931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.389264 (E_RNA) where: Base-Base interactions energy: -501.155 where: short stacking energy: -208.294 Base-Backbone interact. energy: 0.319 local terms energy: -220.552371 where: bonds (distance) C4'-P energy: -43.044 bonds (distance) P-C4' energy: -35.496 flat angles C4'-P-C4' energy: -39.756 flat angles P-C4'-P energy: -34.950 tors. eta vs tors. theta energy: -67.307 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -698.953801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.953801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.336433 (E_RNA) where: Base-Base interactions energy: -495.062 where: short stacking energy: -209.992 Base-Backbone interact. energy: -0.019 local terms energy: -204.255571 where: bonds (distance) C4'-P energy: -36.580 bonds (distance) P-C4' energy: -32.525 flat angles C4'-P-C4' energy: -39.468 flat angles P-C4'-P energy: -31.338 tors. eta vs tors. theta energy: -64.345 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -682.566765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.566765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.819744 (E_RNA) where: Base-Base interactions energy: -475.294 where: short stacking energy: -200.140 Base-Backbone interact. energy: -3.043 local terms energy: -204.482776 where: bonds (distance) C4'-P energy: -33.422 bonds (distance) P-C4' energy: -37.629 flat angles C4'-P-C4' energy: -42.037 flat angles P-C4'-P energy: -23.959 tors. eta vs tors. theta energy: -67.436 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -672.575541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.575541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.843269 (E_RNA) where: Base-Base interactions energy: -460.546 where: short stacking energy: -197.855 Base-Backbone interact. energy: -0.592 local terms energy: -211.704818 where: bonds (distance) C4'-P energy: -37.501 bonds (distance) P-C4' energy: -39.888 flat angles C4'-P-C4' energy: -43.011 flat angles P-C4'-P energy: -24.956 tors. eta vs tors. theta energy: -66.348 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: 2 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -658.103400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.103400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.492579 (E_RNA) where: Base-Base interactions energy: -459.502 where: short stacking energy: -187.663 Base-Backbone interact. energy: -0.099 local terms energy: -198.891433 where: bonds (distance) C4'-P energy: -34.916 bonds (distance) P-C4' energy: -39.759 flat angles C4'-P-C4' energy: -38.246 flat angles P-C4'-P energy: -25.521 tors. eta vs tors. theta energy: -60.451 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: 1 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -640.880709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.880709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.318419 (E_RNA) where: Base-Base interactions energy: -455.147 where: short stacking energy: -178.200 Base-Backbone interact. energy: -0.117 local terms energy: -186.054919 where: bonds (distance) C4'-P energy: -34.477 bonds (distance) P-C4' energy: -30.617 flat angles C4'-P-C4' energy: -38.782 flat angles P-C4'-P energy: -27.389 tors. eta vs tors. theta energy: -54.789 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: 5 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -622.570261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.570261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.363015 (E_RNA) where: Base-Base interactions energy: -439.805 where: short stacking energy: -187.992 Base-Backbone interact. energy: -0.112 local terms energy: -183.446188 where: bonds (distance) C4'-P energy: -30.103 bonds (distance) P-C4' energy: -38.214 flat angles C4'-P-C4' energy: -32.271 flat angles P-C4'-P energy: -26.807 tors. eta vs tors. theta energy: -56.052 Dist. restrs. and SS energy: 0.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -619.975029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.975029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.500551 (E_RNA) where: Base-Base interactions energy: -441.405 where: short stacking energy: -186.483 Base-Backbone interact. energy: -0.168 local terms energy: -178.927926 where: bonds (distance) C4'-P energy: -29.636 bonds (distance) P-C4' energy: -34.436 flat angles C4'-P-C4' energy: -35.619 flat angles P-C4'-P energy: -23.623 tors. eta vs tors. theta energy: -55.614 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -617.603405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.603405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.177821 (E_RNA) where: Base-Base interactions energy: -431.746 where: short stacking energy: -173.303 Base-Backbone interact. energy: -0.157 local terms energy: -186.274850 where: bonds (distance) C4'-P energy: -35.597 bonds (distance) P-C4' energy: -35.620 flat angles C4'-P-C4' energy: -35.773 flat angles P-C4'-P energy: -26.495 tors. eta vs tors. theta energy: -52.791 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -529.834016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.834016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.202199 (E_RNA) where: Base-Base interactions energy: -375.853 where: short stacking energy: -149.958 Base-Backbone interact. energy: -0.006 local terms energy: -154.342944 where: bonds (distance) C4'-P energy: -28.466 bonds (distance) P-C4' energy: -36.536 flat angles C4'-P-C4' energy: -27.298 flat angles P-C4'-P energy: -23.336 tors. eta vs tors. theta energy: -38.707 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: 1, replica: 10 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -695.330812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.330812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.753742 (E_RNA) where: Base-Base interactions energy: -485.437 where: short stacking energy: -203.633 Base-Backbone interact. energy: 0.227 local terms energy: -210.544208 where: bonds (distance) C4'-P energy: -37.777 bonds (distance) P-C4' energy: -34.309 flat angles C4'-P-C4' energy: -42.692 flat angles P-C4'-P energy: -30.117 tors. eta vs tors. theta energy: -65.650 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: 3 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -696.329234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.329234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.523353 (E_RNA) where: Base-Base interactions energy: -480.974 where: short stacking energy: -204.316 Base-Backbone interact. energy: -0.091 local terms energy: -215.458806 where: bonds (distance) C4'-P energy: -37.874 bonds (distance) P-C4' energy: -33.282 flat angles C4'-P-C4' energy: -48.196 flat angles P-C4'-P energy: -31.128 tors. eta vs tors. theta energy: -64.980 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: 6 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -692.594697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.594697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.785833 (E_RNA) where: Base-Base interactions energy: -488.694 where: short stacking energy: -203.458 Base-Backbone interact. energy: -0.633 local terms energy: -203.458816 where: bonds (distance) C4'-P energy: -24.034 bonds (distance) P-C4' energy: -38.632 flat angles C4'-P-C4' energy: -42.997 flat angles P-C4'-P energy: -34.650 tors. eta vs tors. theta energy: -63.146 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: 2 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -673.579141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.579141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.124444 (E_RNA) where: Base-Base interactions energy: -484.343 where: short stacking energy: -186.223 Base-Backbone interact. energy: -0.930 local terms energy: -188.851065 where: bonds (distance) C4'-P energy: -36.646 bonds (distance) P-C4' energy: -40.201 flat angles C4'-P-C4' energy: -37.284 flat angles P-C4'-P energy: -18.913 tors. eta vs tors. theta energy: -55.807 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: 5, replica: 7 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -638.717507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.717507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.417544 (E_RNA) where: Base-Base interactions energy: -456.845 where: short stacking energy: -175.590 Base-Backbone interact. energy: -0.648 local terms energy: -181.923938 where: bonds (distance) C4'-P energy: -23.778 bonds (distance) P-C4' energy: -31.078 flat angles C4'-P-C4' energy: -33.185 flat angles P-C4'-P energy: -33.465 tors. eta vs tors. theta energy: -60.418 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -666.747814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.747814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.396147 (E_RNA) where: Base-Base interactions energy: -480.706 where: short stacking energy: -197.110 Base-Backbone interact. energy: -0.023 local terms energy: -186.667191 where: bonds (distance) C4'-P energy: -31.895 bonds (distance) P-C4' energy: -37.813 flat angles C4'-P-C4' energy: -35.455 flat angles P-C4'-P energy: -19.224 tors. eta vs tors. theta energy: -62.281 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: 7, replica: 5 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -638.213730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.213730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.543459 (E_RNA) where: Base-Base interactions energy: -455.336 where: short stacking energy: -189.278 Base-Backbone interact. energy: -0.308 local terms energy: -182.899414 where: bonds (distance) C4'-P energy: -33.506 bonds (distance) P-C4' energy: -38.065 flat angles C4'-P-C4' energy: -31.100 flat angles P-C4'-P energy: -21.816 tors. eta vs tors. theta energy: -58.412 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: 9 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -623.751229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.751229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.082347 (E_RNA) where: Base-Base interactions energy: -434.746 where: short stacking energy: -184.936 Base-Backbone interact. energy: -0.041 local terms energy: -189.295072 where: bonds (distance) C4'-P energy: -37.412 bonds (distance) P-C4' energy: -39.103 flat angles C4'-P-C4' energy: -36.352 flat angles P-C4'-P energy: -16.572 tors. eta vs tors. theta energy: -59.856 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: 8 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -595.974837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.974837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.405385 (E_RNA) where: Base-Base interactions energy: -434.931 where: short stacking energy: -188.981 Base-Backbone interact. energy: -0.290 local terms energy: -161.184612 where: bonds (distance) C4'-P energy: -20.611 bonds (distance) P-C4' energy: -23.320 flat angles C4'-P-C4' energy: -33.989 flat angles P-C4'-P energy: -26.372 tors. eta vs tors. theta energy: -56.892 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -543.862679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.862679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.412651 (E_RNA) where: Base-Base interactions energy: -381.261 where: short stacking energy: -146.446 Base-Backbone interact. energy: -0.414 local terms energy: -162.737761 where: bonds (distance) C4'-P energy: -20.620 bonds (distance) P-C4' energy: -31.678 flat angles C4'-P-C4' energy: -42.047 flat angles P-C4'-P energy: -26.957 tors. eta vs tors. theta energy: -41.435 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: 1, replica: 10 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -703.438933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.438933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.838126 (E_RNA) where: Base-Base interactions energy: -499.340 where: short stacking energy: -205.313 Base-Backbone interact. energy: -0.991 local terms energy: -203.506577 where: bonds (distance) C4'-P energy: -38.273 bonds (distance) P-C4' energy: -35.512 flat angles C4'-P-C4' energy: -41.428 flat angles P-C4'-P energy: -30.722 tors. eta vs tors. theta energy: -57.572 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: 3 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -695.167755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.167755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.696766 (E_RNA) where: Base-Base interactions energy: -482.826 where: short stacking energy: -201.872 Base-Backbone interact. energy: 0.065 local terms energy: -212.935622 where: bonds (distance) C4'-P energy: -30.361 bonds (distance) P-C4' energy: -37.003 flat angles C4'-P-C4' energy: -44.961 flat angles P-C4'-P energy: -32.405 tors. eta vs tors. theta energy: -68.206 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -678.295491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.295491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.462517 (E_RNA) where: Base-Base interactions energy: -465.222 where: short stacking energy: -201.371 Base-Backbone interact. energy: -0.013 local terms energy: -213.227941 where: bonds (distance) C4'-P energy: -40.812 bonds (distance) P-C4' energy: -32.027 flat angles C4'-P-C4' energy: -46.180 flat angles P-C4'-P energy: -32.135 tors. eta vs tors. theta energy: -62.074 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: 4, replica: 2 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -671.461195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.461195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.753123 (E_RNA) where: Base-Base interactions energy: -471.222 where: short stacking energy: -193.726 Base-Backbone interact. energy: -0.209 local terms energy: -200.321979 where: bonds (distance) C4'-P energy: -38.894 bonds (distance) P-C4' energy: -35.319 flat angles C4'-P-C4' energy: -35.236 flat angles P-C4'-P energy: -30.485 tors. eta vs tors. theta energy: -60.388 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: 1 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -658.191557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.191557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.303522 (E_RNA) where: Base-Base interactions energy: -462.550 where: short stacking energy: -196.699 Base-Backbone interact. energy: -0.035 local terms energy: -196.718873 where: bonds (distance) C4'-P energy: -31.502 bonds (distance) P-C4' energy: -35.554 flat angles C4'-P-C4' energy: -35.980 flat angles P-C4'-P energy: -29.197 tors. eta vs tors. theta energy: -64.486 Dist. restrs. and SS energy: 1.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -616.031519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.031519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.183539 (E_RNA) where: Base-Base interactions energy: -438.647 where: short stacking energy: -185.077 Base-Backbone interact. energy: -0.208 local terms energy: -177.328152 where: bonds (distance) C4'-P energy: -30.783 bonds (distance) P-C4' energy: -34.324 flat angles C4'-P-C4' energy: -30.112 flat angles P-C4'-P energy: -28.746 tors. eta vs tors. theta energy: -53.363 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: 5 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -641.283448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.283448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.605259 (E_RNA) where: Base-Base interactions energy: -447.883 where: short stacking energy: -190.078 Base-Backbone interact. energy: 0.433 local terms energy: -194.155674 where: bonds (distance) C4'-P energy: -34.477 bonds (distance) P-C4' energy: -34.889 flat angles C4'-P-C4' energy: -40.718 flat angles P-C4'-P energy: -29.024 tors. eta vs tors. theta energy: -55.049 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: 8, replica: 9 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -628.036531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.036531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.108904 (E_RNA) where: Base-Base interactions energy: -457.817 where: short stacking energy: -186.876 Base-Backbone interact. energy: -0.092 local terms energy: -171.199276 where: bonds (distance) C4'-P energy: -33.120 bonds (distance) P-C4' energy: -24.382 flat angles C4'-P-C4' energy: -32.179 flat angles P-C4'-P energy: -23.798 tors. eta vs tors. theta energy: -57.720 Dist. restrs. and SS energy: 1.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -595.222982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.222982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.821641 (E_RNA) where: Base-Base interactions energy: -437.127 where: short stacking energy: -170.969 Base-Backbone interact. energy: 0.410 local terms energy: -159.104836 where: bonds (distance) C4'-P energy: -24.836 bonds (distance) P-C4' energy: -27.700 flat angles C4'-P-C4' energy: -31.218 flat angles P-C4'-P energy: -24.098 tors. eta vs tors. theta energy: -51.252 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: 10, replica: 4 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -535.973913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.973913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.314202 (E_RNA) where: Base-Base interactions energy: -376.815 where: short stacking energy: -142.887 Base-Backbone interact. energy: 0.100 local terms energy: -159.598510 where: bonds (distance) C4'-P energy: -34.574 bonds (distance) P-C4' energy: -24.360 flat angles C4'-P-C4' energy: -35.037 flat angles P-C4'-P energy: -25.116 tors. eta vs tors. theta energy: -40.511 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: 10 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -716.081949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.081949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.428791 (E_RNA) where: Base-Base interactions energy: -500.728 where: short stacking energy: -207.336 Base-Backbone interact. energy: -0.088 local terms energy: -215.613346 where: bonds (distance) C4'-P energy: -35.138 bonds (distance) P-C4' energy: -42.090 flat angles C4'-P-C4' energy: -44.453 flat angles P-C4'-P energy: -29.157 tors. eta vs tors. theta energy: -64.776 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: 6 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -690.225057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.225057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.469996 (E_RNA) where: Base-Base interactions energy: -481.658 where: short stacking energy: -198.251 Base-Backbone interact. energy: -0.337 local terms energy: -208.475483 where: bonds (distance) C4'-P energy: -33.950 bonds (distance) P-C4' energy: -41.688 flat angles C4'-P-C4' energy: -39.448 flat angles P-C4'-P energy: -30.624 tors. eta vs tors. theta energy: -62.765 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: 3 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -702.517308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.517308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.965379 (E_RNA) where: Base-Base interactions energy: -491.280 where: short stacking energy: -204.769 Base-Backbone interact. energy: -0.060 local terms energy: -211.625655 where: bonds (distance) C4'-P energy: -36.267 bonds (distance) P-C4' energy: -38.985 flat angles C4'-P-C4' energy: -42.848 flat angles P-C4'-P energy: -26.482 tors. eta vs tors. theta energy: -67.044 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -665.709445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.709445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.482568 (E_RNA) where: Base-Base interactions energy: -473.664 where: short stacking energy: -202.162 Base-Backbone interact. energy: -0.221 local terms energy: -192.597815 where: bonds (distance) C4'-P energy: -32.771 bonds (distance) P-C4' energy: -24.486 flat angles C4'-P-C4' energy: -44.755 flat angles P-C4'-P energy: -27.227 tors. eta vs tors. theta energy: -63.359 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -656.457228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.457228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.008210 (E_RNA) where: Base-Base interactions energy: -450.099 where: short stacking energy: -189.757 Base-Backbone interact. energy: -0.015 local terms energy: -206.893762 where: bonds (distance) C4'-P energy: -36.064 bonds (distance) P-C4' energy: -43.377 flat angles C4'-P-C4' energy: -41.124 flat angles P-C4'-P energy: -24.164 tors. eta vs tors. theta energy: -62.165 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: 7 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -638.494606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.494606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.722022 (E_RNA) where: Base-Base interactions energy: -436.614 where: short stacking energy: -186.811 Base-Backbone interact. energy: -0.074 local terms energy: -203.033341 where: bonds (distance) C4'-P energy: -38.157 bonds (distance) P-C4' energy: -41.141 flat angles C4'-P-C4' energy: -37.561 flat angles P-C4'-P energy: -25.034 tors. eta vs tors. theta energy: -61.140 Dist. restrs. and SS energy: 1.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -630.668976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.668976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.141430 (E_RNA) where: Base-Base interactions energy: -448.847 where: short stacking energy: -191.584 Base-Backbone interact. energy: -0.590 local terms energy: -181.704822 where: bonds (distance) C4'-P energy: -32.575 bonds (distance) P-C4' energy: -35.645 flat angles C4'-P-C4' energy: -35.629 flat angles P-C4'-P energy: -22.462 tors. eta vs tors. theta energy: -55.394 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: 373 Temperature: 1.250000 Total energy: -618.493712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.493712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.948040 (E_RNA) where: Base-Base interactions energy: -432.869 where: short stacking energy: -179.270 Base-Backbone interact. energy: -0.002 local terms energy: -186.076414 where: bonds (distance) C4'-P energy: -24.247 bonds (distance) P-C4' energy: -36.132 flat angles C4'-P-C4' energy: -38.296 flat angles P-C4'-P energy: -24.588 tors. eta vs tors. theta energy: -62.814 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -614.698485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.698485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.245982 (E_RNA) where: Base-Base interactions energy: -452.705 where: short stacking energy: -172.220 Base-Backbone interact. energy: -0.009 local terms energy: -162.532461 where: bonds (distance) C4'-P energy: -23.453 bonds (distance) P-C4' energy: -32.706 flat angles C4'-P-C4' energy: -32.654 flat angles P-C4'-P energy: -21.876 tors. eta vs tors. theta energy: -51.845 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: 10, replica: 4 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -544.059571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.059571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.598589 (E_RNA) where: Base-Base interactions energy: -387.738 where: short stacking energy: -155.169 Base-Backbone interact. energy: -1.151 local terms energy: -156.709189 where: bonds (distance) C4'-P energy: -32.926 bonds (distance) P-C4' energy: -29.068 flat angles C4'-P-C4' energy: -35.418 flat angles P-C4'-P energy: -19.429 tors. eta vs tors. theta energy: -39.869 Dist. restrs. and SS energy: 1.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -710.133649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.133649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.461932 (E_RNA) where: Base-Base interactions energy: -490.222 where: short stacking energy: -210.707 Base-Backbone interact. energy: -0.339 local terms energy: -219.901701 where: bonds (distance) C4'-P energy: -39.240 bonds (distance) P-C4' energy: -38.442 flat angles C4'-P-C4' energy: -44.939 flat angles P-C4'-P energy: -32.072 tors. eta vs tors. theta energy: -65.208 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: 374 Temperature: 0.950000 Total energy: -689.771133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.771133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.913690 (E_RNA) where: Base-Base interactions energy: -475.827 where: short stacking energy: -211.696 Base-Backbone interact. energy: -0.115 local terms energy: -213.971378 where: bonds (distance) C4'-P energy: -32.789 bonds (distance) P-C4' energy: -44.154 flat angles C4'-P-C4' energy: -41.046 flat angles P-C4'-P energy: -31.432 tors. eta vs tors. theta energy: -64.551 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: 3 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -687.457632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.457632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.885809 (E_RNA) where: Base-Base interactions energy: -476.509 where: short stacking energy: -204.006 Base-Backbone interact. energy: -0.004 local terms energy: -211.372643 where: bonds (distance) C4'-P energy: -40.261 bonds (distance) P-C4' energy: -32.310 flat angles C4'-P-C4' energy: -42.951 flat angles P-C4'-P energy: -30.275 tors. eta vs tors. theta energy: -65.575 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: 4, replica: 1 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -666.591999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.591999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.692076 (E_RNA) where: Base-Base interactions energy: -454.888 where: short stacking energy: -191.241 Base-Backbone interact. energy: -0.013 local terms energy: -211.790627 where: bonds (distance) C4'-P energy: -39.444 bonds (distance) P-C4' energy: -39.753 flat angles C4'-P-C4' energy: -40.865 flat angles P-C4'-P energy: -31.390 tors. eta vs tors. theta energy: -60.339 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: 5, replica: 2 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -655.083088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.083088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.301715 (E_RNA) where: Base-Base interactions energy: -453.353 where: short stacking energy: -187.252 Base-Backbone interact. energy: -0.026 local terms energy: -202.922849 where: bonds (distance) C4'-P energy: -33.005 bonds (distance) P-C4' energy: -30.313 flat angles C4'-P-C4' energy: -43.365 flat angles P-C4'-P energy: -34.031 tors. eta vs tors. theta energy: -62.209 Dist. restrs. and SS energy: 1.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -628.973600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.973600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.596881 (E_RNA) where: Base-Base interactions energy: -441.003 where: short stacking energy: -185.246 Base-Backbone interact. energy: -0.567 local terms energy: -188.026591 where: bonds (distance) C4'-P energy: -35.382 bonds (distance) P-C4' energy: -31.003 flat angles C4'-P-C4' energy: -38.041 flat angles P-C4'-P energy: -29.952 tors. eta vs tors. theta energy: -53.649 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -627.099831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.099831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.406765 (E_RNA) where: Base-Base interactions energy: -464.145 where: short stacking energy: -181.387 Base-Backbone interact. energy: -0.036 local terms energy: -163.225315 where: bonds (distance) C4'-P energy: -16.606 bonds (distance) P-C4' energy: -28.829 flat angles C4'-P-C4' energy: -35.143 flat angles P-C4'-P energy: -26.118 tors. eta vs tors. theta energy: -56.530 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: 374 Temperature: 1.250000 Total energy: -617.619414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.619414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.291477 (E_RNA) where: Base-Base interactions energy: -434.613 where: short stacking energy: -175.810 Base-Backbone interact. energy: -0.086 local terms energy: -183.592847 where: bonds (distance) C4'-P energy: -26.404 bonds (distance) P-C4' energy: -33.016 flat angles C4'-P-C4' energy: -36.751 flat angles P-C4'-P energy: -32.812 tors. eta vs tors. theta energy: -54.610 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -605.773991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.773991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.981025 (E_RNA) where: Base-Base interactions energy: -425.221 where: short stacking energy: -176.869 Base-Backbone interact. energy: -0.169 local terms energy: -180.590597 where: bonds (distance) C4'-P energy: -29.555 bonds (distance) P-C4' energy: -35.273 flat angles C4'-P-C4' energy: -37.958 flat angles P-C4'-P energy: -23.834 tors. eta vs tors. theta energy: -53.970 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -564.473968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.473968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.880388 (E_RNA) where: Base-Base interactions energy: -413.752 where: short stacking energy: -153.021 Base-Backbone interact. energy: -0.325 local terms energy: -150.803029 where: bonds (distance) C4'-P energy: -26.738 bonds (distance) P-C4' energy: -24.921 flat angles C4'-P-C4' energy: -29.642 flat angles P-C4'-P energy: -22.780 tors. eta vs tors. theta energy: -46.722 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: 6 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -712.705488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.705488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.002467 (E_RNA) where: Base-Base interactions energy: -489.518 where: short stacking energy: -205.411 Base-Backbone interact. energy: -0.176 local terms energy: -223.308538 where: bonds (distance) C4'-P energy: -41.411 bonds (distance) P-C4' energy: -39.009 flat angles C4'-P-C4' energy: -41.929 flat angles P-C4'-P energy: -33.698 tors. eta vs tors. theta energy: -67.262 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: 375 Temperature: 0.950000 Total energy: -688.586603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.586603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.995175 (E_RNA) where: Base-Base interactions energy: -480.193 where: short stacking energy: -200.724 Base-Backbone interact. energy: 0.151 local terms energy: -208.953563 where: bonds (distance) C4'-P energy: -32.749 bonds (distance) P-C4' energy: -37.883 flat angles C4'-P-C4' energy: -44.342 flat angles P-C4'-P energy: -28.619 tors. eta vs tors. theta energy: -65.360 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -689.162246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.162246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.607477 (E_RNA) where: Base-Base interactions energy: -497.207 where: short stacking energy: -203.438 Base-Backbone interact. energy: -0.610 local terms energy: -191.789764 where: bonds (distance) C4'-P energy: -31.779 bonds (distance) P-C4' energy: -33.628 flat angles C4'-P-C4' energy: -39.437 flat angles P-C4'-P energy: -22.677 tors. eta vs tors. theta energy: -64.269 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: 2 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -669.227439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.227439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.149731 (E_RNA) where: Base-Base interactions energy: -467.319 where: short stacking energy: -191.439 Base-Backbone interact. energy: -0.135 local terms energy: -202.695760 where: bonds (distance) C4'-P energy: -34.537 bonds (distance) P-C4' energy: -36.237 flat angles C4'-P-C4' energy: -42.311 flat angles P-C4'-P energy: -29.269 tors. eta vs tors. theta energy: -60.342 Dist. restrs. and SS energy: 0.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -659.830043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.830043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.531770 (E_RNA) where: Base-Base interactions energy: -463.258 where: short stacking energy: -187.732 Base-Backbone interact. energy: 1.787 local terms energy: -199.060490 where: bonds (distance) C4'-P energy: -27.640 bonds (distance) P-C4' energy: -40.642 flat angles C4'-P-C4' energy: -39.909 flat angles P-C4'-P energy: -26.971 tors. eta vs tors. theta energy: -63.898 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -641.536170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.536170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.998399 (E_RNA) where: Base-Base interactions energy: -461.725 where: short stacking energy: -187.207 Base-Backbone interact. energy: -0.799 local terms energy: -179.474271 where: bonds (distance) C4'-P energy: -25.436 bonds (distance) P-C4' energy: -33.509 flat angles C4'-P-C4' energy: -39.057 flat angles P-C4'-P energy: -24.599 tors. eta vs tors. theta energy: -56.873 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: 7, replica: 7 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -609.098188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.098188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.137180 (E_RNA) where: Base-Base interactions energy: -424.261 where: short stacking energy: -175.267 Base-Backbone interact. energy: 0.409 local terms energy: -185.284834 where: bonds (distance) C4'-P energy: -32.048 bonds (distance) P-C4' energy: -34.929 flat angles C4'-P-C4' energy: -42.662 flat angles P-C4'-P energy: -25.794 tors. eta vs tors. theta energy: -49.853 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -621.295229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.295229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.888133 (E_RNA) where: Base-Base interactions energy: -436.209 where: short stacking energy: -177.443 Base-Backbone interact. energy: -0.238 local terms energy: -185.440694 where: bonds (distance) C4'-P energy: -27.159 bonds (distance) P-C4' energy: -38.465 flat angles C4'-P-C4' energy: -44.976 flat angles P-C4'-P energy: -21.005 tors. eta vs tors. theta energy: -53.837 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: 9 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -599.276586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.276586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.469188 (E_RNA) where: Base-Base interactions energy: -427.358 where: short stacking energy: -185.224 Base-Backbone interact. energy: -0.650 local terms energy: -171.461097 where: bonds (distance) C4'-P energy: -29.713 bonds (distance) P-C4' energy: -35.529 flat angles C4'-P-C4' energy: -37.157 flat angles P-C4'-P energy: -13.651 tors. eta vs tors. theta energy: -55.411 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -571.720733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.720733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.072727 (E_RNA) where: Base-Base interactions energy: -401.479 where: short stacking energy: -160.363 Base-Backbone interact. energy: -0.657 local terms energy: -169.936661 where: bonds (distance) C4'-P energy: -27.689 bonds (distance) P-C4' energy: -32.831 flat angles C4'-P-C4' energy: -40.795 flat angles P-C4'-P energy: -27.528 tors. eta vs tors. theta energy: -41.093 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: 10 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -712.666584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.666584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.220502 (E_RNA) where: Base-Base interactions energy: -500.950 where: short stacking energy: -221.438 Base-Backbone interact. energy: -0.043 local terms energy: -212.226702 where: bonds (distance) C4'-P energy: -39.255 bonds (distance) P-C4' energy: -32.954 flat angles C4'-P-C4' energy: -42.173 flat angles P-C4'-P energy: -32.353 tors. eta vs tors. theta energy: -65.491 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -708.532163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.532163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.823879 (E_RNA) where: Base-Base interactions energy: -492.375 where: short stacking energy: -203.714 Base-Backbone interact. energy: -0.292 local terms energy: -216.157553 where: bonds (distance) C4'-P energy: -33.354 bonds (distance) P-C4' energy: -41.971 flat angles C4'-P-C4' energy: -44.872 flat angles P-C4'-P energy: -33.665 tors. eta vs tors. theta energy: -62.295 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: 2 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -683.792166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.792166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.644668 (E_RNA) where: Base-Base interactions energy: -477.970 where: short stacking energy: -208.778 Base-Backbone interact. energy: -1.339 local terms energy: -205.335123 where: bonds (distance) C4'-P energy: -31.179 bonds (distance) P-C4' energy: -38.884 flat angles C4'-P-C4' energy: -38.428 flat angles P-C4'-P energy: -33.636 tors. eta vs tors. theta energy: -63.209 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: 3 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -687.679830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.679830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.014127 (E_RNA) where: Base-Base interactions energy: -480.962 where: short stacking energy: -212.707 Base-Backbone interact. energy: -0.291 local terms energy: -206.761714 where: bonds (distance) C4'-P energy: -36.170 bonds (distance) P-C4' energy: -36.813 flat angles C4'-P-C4' energy: -38.461 flat angles P-C4'-P energy: -29.002 tors. eta vs tors. theta energy: -66.317 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: 5, replica: 1 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -656.326011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.326011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.975946 (E_RNA) where: Base-Base interactions energy: -467.408 where: short stacking energy: -192.581 Base-Backbone interact. energy: -0.926 local terms energy: -188.642667 where: bonds (distance) C4'-P energy: -28.055 bonds (distance) P-C4' energy: -27.875 flat angles C4'-P-C4' energy: -41.317 flat angles P-C4'-P energy: -31.491 tors. eta vs tors. theta energy: -59.905 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -643.353668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.353668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.552086 (E_RNA) where: Base-Base interactions energy: -449.921 where: short stacking energy: -184.572 Base-Backbone interact. energy: -0.177 local terms energy: -193.453884 where: bonds (distance) C4'-P energy: -34.334 bonds (distance) P-C4' energy: -34.827 flat angles C4'-P-C4' energy: -33.180 flat angles P-C4'-P energy: -30.802 tors. eta vs tors. theta energy: -60.312 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: 7 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -610.334371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.334371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.855020 (E_RNA) where: Base-Base interactions energy: -428.018 where: short stacking energy: -171.295 Base-Backbone interact. energy: -0.353 local terms energy: -182.483946 where: bonds (distance) C4'-P energy: -28.273 bonds (distance) P-C4' energy: -38.310 flat angles C4'-P-C4' energy: -38.381 flat angles P-C4'-P energy: -24.059 tors. eta vs tors. theta energy: -53.462 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: 5 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -603.399130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.399130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.785531 (E_RNA) where: Base-Base interactions energy: -432.630 where: short stacking energy: -176.085 Base-Backbone interact. energy: -0.121 local terms energy: -171.033962 where: bonds (distance) C4'-P energy: -24.673 bonds (distance) P-C4' energy: -30.826 flat angles C4'-P-C4' energy: -41.473 flat angles P-C4'-P energy: -19.684 tors. eta vs tors. theta energy: -54.377 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -579.209477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.209477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.554172 (E_RNA) where: Base-Base interactions energy: -408.400 where: short stacking energy: -175.596 Base-Backbone interact. energy: 1.716 local terms energy: -173.869850 where: bonds (distance) C4'-P energy: -33.513 bonds (distance) P-C4' energy: -33.905 flat angles C4'-P-C4' energy: -35.215 flat angles P-C4'-P energy: -23.719 tors. eta vs tors. theta energy: -47.518 Dist. restrs. and SS energy: 1.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -549.990576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.990576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.745069 (E_RNA) where: Base-Base interactions energy: -413.174 where: short stacking energy: -157.718 Base-Backbone interact. energy: 1.296 local terms energy: -138.866869 where: bonds (distance) C4'-P energy: -28.333 bonds (distance) P-C4' energy: -27.318 flat angles C4'-P-C4' energy: -25.061 flat angles P-C4'-P energy: -16.132 tors. eta vs tors. theta energy: -42.023 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: 1, replica: 10 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -718.864006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.864006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.305047 (E_RNA) where: Base-Base interactions energy: -486.301 where: short stacking energy: -212.860 Base-Backbone interact. energy: -0.059 local terms energy: -232.944992 where: bonds (distance) C4'-P energy: -43.971 bonds (distance) P-C4' energy: -38.693 flat angles C4'-P-C4' energy: -48.564 flat angles P-C4'-P energy: -34.652 tors. eta vs tors. theta energy: -67.065 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: 2, replica: 6 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -702.484024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.484024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.836655 (E_RNA) where: Base-Base interactions energy: -495.044 where: short stacking energy: -205.178 Base-Backbone interact. energy: -0.027 local terms energy: -207.766199 where: bonds (distance) C4'-P energy: -29.749 bonds (distance) P-C4' energy: -40.451 flat angles C4'-P-C4' energy: -40.097 flat angles P-C4'-P energy: -30.615 tors. eta vs tors. theta energy: -66.854 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: 377 Temperature: 1.000000 Total energy: -671.869676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.869676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.800226 (E_RNA) where: Base-Base interactions energy: -487.581 where: short stacking energy: -202.313 Base-Backbone interact. energy: 0.251 local terms energy: -186.470334 where: bonds (distance) C4'-P energy: -20.625 bonds (distance) P-C4' energy: -38.901 flat angles C4'-P-C4' energy: -43.009 flat angles P-C4'-P energy: -24.568 tors. eta vs tors. theta energy: -59.368 Dist. restrs. and SS energy: 1.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -676.932353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.932353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.339746 (E_RNA) where: Base-Base interactions energy: -474.593 where: short stacking energy: -191.736 Base-Backbone interact. energy: -1.184 local terms energy: -201.562626 where: bonds (distance) C4'-P energy: -40.564 bonds (distance) P-C4' energy: -32.475 flat angles C4'-P-C4' energy: -39.945 flat angles P-C4'-P energy: -28.872 tors. eta vs tors. theta energy: -59.705 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: 3 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -642.484102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.484102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.392940 (E_RNA) where: Base-Base interactions energy: -446.675 where: short stacking energy: -184.273 Base-Backbone interact. energy: -0.832 local terms energy: -195.885887 where: bonds (distance) C4'-P energy: -28.537 bonds (distance) P-C4' energy: -40.030 flat angles C4'-P-C4' energy: -45.847 flat angles P-C4'-P energy: -29.909 tors. eta vs tors. theta energy: -51.563 Dist. restrs. and SS energy: 0.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -618.737160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.737160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.120857 (E_RNA) where: Base-Base interactions energy: -448.183 where: short stacking energy: -174.626 Base-Backbone interact. energy: -0.178 local terms energy: -170.760670 where: bonds (distance) C4'-P energy: -26.112 bonds (distance) P-C4' energy: -32.063 flat angles C4'-P-C4' energy: -42.298 flat angles P-C4'-P energy: -22.159 tors. eta vs tors. theta energy: -48.127 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: 377 Temperature: 1.200000 Total energy: -635.135409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.135409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.526669 (E_RNA) where: Base-Base interactions energy: -448.628 where: short stacking energy: -174.751 Base-Backbone interact. energy: -0.115 local terms energy: -186.783101 where: bonds (distance) C4'-P energy: -29.358 bonds (distance) P-C4' energy: -35.538 flat angles C4'-P-C4' energy: -40.531 flat angles P-C4'-P energy: -25.595 tors. eta vs tors. theta energy: -55.761 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: 8, replica: 4 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -602.409512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.409512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.118900 (E_RNA) where: Base-Base interactions energy: -423.441 where: short stacking energy: -152.588 Base-Backbone interact. energy: 0.029 local terms energy: -179.707047 where: bonds (distance) C4'-P energy: -22.998 bonds (distance) P-C4' energy: -37.113 flat angles C4'-P-C4' energy: -39.528 flat angles P-C4'-P energy: -27.446 tors. eta vs tors. theta energy: -52.622 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: 5 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -538.498589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.498589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.265430 (E_RNA) where: Base-Base interactions energy: -373.943 where: short stacking energy: -144.795 Base-Backbone interact. energy: -0.973 local terms energy: -164.350127 where: bonds (distance) C4'-P energy: -36.905 bonds (distance) P-C4' energy: -30.770 flat angles C4'-P-C4' energy: -33.611 flat angles P-C4'-P energy: -26.306 tors. eta vs tors. theta energy: -36.757 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: 10, replica: 9 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -567.988143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.988143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.794980 (E_RNA) where: Base-Base interactions energy: -411.307 where: short stacking energy: -162.742 Base-Backbone interact. energy: -0.144 local terms energy: -157.344548 where: bonds (distance) C4'-P energy: -30.240 bonds (distance) P-C4' energy: -24.005 flat angles C4'-P-C4' energy: -30.072 flat angles P-C4'-P energy: -26.229 tors. eta vs tors. theta energy: -46.798 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: 1, replica: 6 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -707.804400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.804400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.964680 (E_RNA) where: Base-Base interactions energy: -498.918 where: short stacking energy: -203.388 Base-Backbone interact. energy: 0.710 local terms energy: -210.757274 where: bonds (distance) C4'-P energy: -36.694 bonds (distance) P-C4' energy: -31.662 flat angles C4'-P-C4' energy: -40.703 flat angles P-C4'-P energy: -37.372 tors. eta vs tors. theta energy: -64.327 Dist. restrs. and SS energy: 1.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -695.810410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.810410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.161201 (E_RNA) where: Base-Base interactions energy: -497.703 where: short stacking energy: -194.037 Base-Backbone interact. energy: 1.525 local terms energy: -199.983345 where: bonds (distance) C4'-P energy: -34.227 bonds (distance) P-C4' energy: -35.417 flat angles C4'-P-C4' energy: -42.810 flat angles P-C4'-P energy: -26.694 tors. eta vs tors. theta energy: -60.835 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: 378 Temperature: 1.000000 Total energy: -677.999407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.999407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.717464 (E_RNA) where: Base-Base interactions energy: -475.891 where: short stacking energy: -195.992 Base-Backbone interact. energy: -0.108 local terms energy: -202.718814 where: bonds (distance) C4'-P energy: -36.579 bonds (distance) P-C4' energy: -35.190 flat angles C4'-P-C4' energy: -42.116 flat angles P-C4'-P energy: -26.575 tors. eta vs tors. theta energy: -62.258 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -668.061389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.061389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.707568 (E_RNA) where: Base-Base interactions energy: -481.438 where: short stacking energy: -209.064 Base-Backbone interact. energy: -0.227 local terms energy: -187.042328 where: bonds (distance) C4'-P energy: -30.834 bonds (distance) P-C4' energy: -25.022 flat angles C4'-P-C4' energy: -41.347 flat angles P-C4'-P energy: -26.613 tors. eta vs tors. theta energy: -63.226 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: 3 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -662.566643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.566643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.822049 (E_RNA) where: Base-Base interactions energy: -478.391 where: short stacking energy: -196.749 Base-Backbone interact. energy: -0.287 local terms energy: -184.144460 where: bonds (distance) C4'-P energy: -31.051 bonds (distance) P-C4' energy: -31.089 flat angles C4'-P-C4' energy: -36.099 flat angles P-C4'-P energy: -24.306 tors. eta vs tors. theta energy: -61.599 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: 6, replica: 7 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -637.035181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.035181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.131221 (E_RNA) where: Base-Base interactions energy: -445.174 where: short stacking energy: -177.620 Base-Backbone interact. energy: -0.653 local terms energy: -191.304857 where: bonds (distance) C4'-P energy: -40.203 bonds (distance) P-C4' energy: -30.994 flat angles C4'-P-C4' energy: -44.078 flat angles P-C4'-P energy: -22.905 tors. eta vs tors. theta energy: -53.125 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: 4 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -617.302668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.302668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.952353 (E_RNA) where: Base-Base interactions energy: -443.690 where: short stacking energy: -162.326 Base-Backbone interact. energy: -0.607 local terms energy: -173.656136 where: bonds (distance) C4'-P energy: -28.135 bonds (distance) P-C4' energy: -36.329 flat angles C4'-P-C4' energy: -38.025 flat angles P-C4'-P energy: -18.248 tors. eta vs tors. theta energy: -52.919 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: 8 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -598.302517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.302517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.539384 (E_RNA) where: Base-Base interactions energy: -435.831 where: short stacking energy: -179.833 Base-Backbone interact. energy: 1.012 local terms energy: -163.720324 where: bonds (distance) C4'-P energy: -29.845 bonds (distance) P-C4' energy: -29.197 flat angles C4'-P-C4' energy: -34.329 flat angles P-C4'-P energy: -16.280 tors. eta vs tors. theta energy: -54.069 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: 9, replica: 9 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -589.534739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.534739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.408565 (E_RNA) where: Base-Base interactions energy: -412.064 where: short stacking energy: -173.832 Base-Backbone interact. energy: -0.011 local terms energy: -178.334234 where: bonds (distance) C4'-P energy: -30.096 bonds (distance) P-C4' energy: -27.915 flat angles C4'-P-C4' energy: -39.941 flat angles P-C4'-P energy: -22.852 tors. eta vs tors. theta energy: -57.530 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: 5 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -523.042996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.042996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.684649 (E_RNA) where: Base-Base interactions energy: -358.348 where: short stacking energy: -141.006 Base-Backbone interact. energy: -0.827 local terms energy: -164.509913 where: bonds (distance) C4'-P energy: -34.190 bonds (distance) P-C4' energy: -30.504 flat angles C4'-P-C4' energy: -34.431 flat angles P-C4'-P energy: -31.261 tors. eta vs tors. theta energy: -34.124 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -714.578606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.578606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.742028 (E_RNA) where: Base-Base interactions energy: -493.890 where: short stacking energy: -207.330 Base-Backbone interact. energy: -0.005 local terms energy: -220.846738 where: bonds (distance) C4'-P energy: -36.795 bonds (distance) P-C4' energy: -41.386 flat angles C4'-P-C4' energy: -43.184 flat angles P-C4'-P energy: -34.169 tors. eta vs tors. theta energy: -65.313 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: 2, replica: 2 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -694.187462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.187462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.384406 (E_RNA) where: Base-Base interactions energy: -482.821 where: short stacking energy: -203.010 Base-Backbone interact. energy: -0.012 local terms energy: -211.551473 where: bonds (distance) C4'-P energy: -37.978 bonds (distance) P-C4' energy: -34.348 flat angles C4'-P-C4' energy: -41.564 flat angles P-C4'-P energy: -32.826 tors. eta vs tors. theta energy: -64.836 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -687.048732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.048732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.536769 (E_RNA) where: Base-Base interactions energy: -476.817 where: short stacking energy: -192.667 Base-Backbone interact. energy: -0.610 local terms energy: -211.109282 where: bonds (distance) C4'-P energy: -38.860 bonds (distance) P-C4' energy: -39.914 flat angles C4'-P-C4' energy: -38.171 flat angles P-C4'-P energy: -31.173 tors. eta vs tors. theta energy: -62.991 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: 4, replica: 3 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -678.051838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.051838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.929476 (E_RNA) where: Base-Base interactions energy: -481.147 where: short stacking energy: -205.196 Base-Backbone interact. energy: -0.013 local terms energy: -197.768933 where: bonds (distance) C4'-P energy: -29.899 bonds (distance) P-C4' energy: -32.146 flat angles C4'-P-C4' energy: -43.236 flat angles P-C4'-P energy: -29.010 tors. eta vs tors. theta energy: -63.478 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: 5, replica: 1 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -654.892388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.892388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.877010 (E_RNA) where: Base-Base interactions energy: -457.914 where: short stacking energy: -189.374 Base-Backbone interact. energy: -0.108 local terms energy: -197.855870 where: bonds (distance) C4'-P energy: -30.852 bonds (distance) P-C4' energy: -30.484 flat angles C4'-P-C4' energy: -40.780 flat angles P-C4'-P energy: -30.715 tors. eta vs tors. theta energy: -65.025 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: 4 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -636.595999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.595999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.123175 (E_RNA) where: Base-Base interactions energy: -469.385 where: short stacking energy: -197.035 Base-Backbone interact. energy: -0.041 local terms energy: -167.697347 where: bonds (distance) C4'-P energy: -25.822 bonds (distance) P-C4' energy: -22.172 flat angles C4'-P-C4' energy: -39.374 flat angles P-C4'-P energy: -21.436 tors. eta vs tors. theta energy: -58.893 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: 7, replica: 7 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -606.795581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.795581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.337151 (E_RNA) where: Base-Base interactions energy: -402.725 where: short stacking energy: -160.365 Base-Backbone interact. energy: -0.152 local terms energy: -204.459323 where: bonds (distance) C4'-P energy: -37.768 bonds (distance) P-C4' energy: -40.661 flat angles C4'-P-C4' energy: -44.210 flat angles P-C4'-P energy: -31.785 tors. eta vs tors. theta energy: -50.035 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -591.107161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.107161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.214464 (E_RNA) where: Base-Base interactions energy: -413.788 where: short stacking energy: -165.314 Base-Backbone interact. energy: -0.608 local terms energy: -176.818472 where: bonds (distance) C4'-P energy: -30.609 bonds (distance) P-C4' energy: -22.880 flat angles C4'-P-C4' energy: -39.367 flat angles P-C4'-P energy: -33.424 tors. eta vs tors. theta energy: -50.538 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: 9, replica: 8 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -581.237008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.237008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.600418 (E_RNA) where: Base-Base interactions energy: -420.753 where: short stacking energy: -155.653 Base-Backbone interact. energy: -0.227 local terms energy: -160.619748 where: bonds (distance) C4'-P energy: -18.123 bonds (distance) P-C4' energy: -34.565 flat angles C4'-P-C4' energy: -35.114 flat angles P-C4'-P energy: -19.352 tors. eta vs tors. theta energy: -53.465 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: 10, replica: 5 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -552.001474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.001474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.596703 (E_RNA) where: Base-Base interactions energy: -384.774 where: short stacking energy: -167.259 Base-Backbone interact. energy: -0.054 local terms energy: -167.769007 where: bonds (distance) C4'-P energy: -23.205 bonds (distance) P-C4' energy: -37.152 flat angles C4'-P-C4' energy: -36.747 flat angles P-C4'-P energy: -24.944 tors. eta vs tors. theta energy: -45.720 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -711.493300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.493300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.311948 (E_RNA) where: Base-Base interactions energy: -496.563 where: short stacking energy: -204.081 Base-Backbone interact. energy: -0.057 local terms energy: -216.692327 where: bonds (distance) C4'-P energy: -38.973 bonds (distance) P-C4' energy: -35.860 flat angles C4'-P-C4' energy: -42.116 flat angles P-C4'-P energy: -37.467 tors. eta vs tors. theta energy: -62.276 Dist. restrs. and SS energy: 1.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -699.692081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.692081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.985821 (E_RNA) where: Base-Base interactions energy: -488.085 where: short stacking energy: -202.996 Base-Backbone interact. energy: -0.350 local terms energy: -211.551408 where: bonds (distance) C4'-P energy: -41.480 bonds (distance) P-C4' energy: -39.349 flat angles C4'-P-C4' energy: -43.959 flat angles P-C4'-P energy: -23.160 tors. eta vs tors. theta energy: -63.604 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: 3, replica: 3 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -692.637418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.637418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.871865 (E_RNA) where: Base-Base interactions energy: -471.368 where: short stacking energy: -208.570 Base-Backbone interact. energy: -0.014 local terms energy: -221.489515 where: bonds (distance) C4'-P energy: -39.075 bonds (distance) P-C4' energy: -44.152 flat angles C4'-P-C4' energy: -37.670 flat angles P-C4'-P energy: -31.015 tors. eta vs tors. theta energy: -69.578 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -689.423204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.423204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.884030 (E_RNA) where: Base-Base interactions energy: -487.528 where: short stacking energy: -209.427 Base-Backbone interact. energy: -0.255 local terms energy: -202.100755 where: bonds (distance) C4'-P energy: -35.719 bonds (distance) P-C4' energy: -37.105 flat angles C4'-P-C4' energy: -37.689 flat angles P-C4'-P energy: -27.750 tors. eta vs tors. theta energy: -63.837 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: 5, replica: 4 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -663.879395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.879395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.613191 (E_RNA) where: Base-Base interactions energy: -465.731 where: short stacking energy: -193.572 Base-Backbone interact. energy: 1.572 local terms energy: -200.454749 where: bonds (distance) C4'-P energy: -34.796 bonds (distance) P-C4' energy: -37.653 flat angles C4'-P-C4' energy: -43.522 flat angles P-C4'-P energy: -28.485 tors. eta vs tors. theta energy: -55.998 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: 1 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -638.001134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.001134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.411343 (E_RNA) where: Base-Base interactions energy: -457.400 where: short stacking energy: -184.327 Base-Backbone interact. energy: 0.546 local terms energy: -181.557464 where: bonds (distance) C4'-P energy: -28.475 bonds (distance) P-C4' energy: -33.357 flat angles C4'-P-C4' energy: -37.126 flat angles P-C4'-P energy: -27.879 tors. eta vs tors. theta energy: -54.720 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: 9 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -619.683632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.683632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.983606 (E_RNA) where: Base-Base interactions energy: -438.785 where: short stacking energy: -178.993 Base-Backbone interact. energy: -0.464 local terms energy: -180.734691 where: bonds (distance) C4'-P energy: -32.765 bonds (distance) P-C4' energy: -30.351 flat angles C4'-P-C4' energy: -35.271 flat angles P-C4'-P energy: -27.424 tors. eta vs tors. theta energy: -54.923 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: 7 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -591.684331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.684331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.452292 (E_RNA) where: Base-Base interactions energy: -419.062 where: short stacking energy: -163.254 Base-Backbone interact. energy: -0.718 local terms energy: -172.672028 where: bonds (distance) C4'-P energy: -37.805 bonds (distance) P-C4' energy: -25.739 flat angles C4'-P-C4' energy: -41.563 flat angles P-C4'-P energy: -18.368 tors. eta vs tors. theta energy: -49.198 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: 380 Temperature: 1.300000 Total energy: -541.334096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.334096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.603889 (E_RNA) where: Base-Base interactions energy: -381.776 where: short stacking energy: -142.631 Base-Backbone interact. energy: 0.550 local terms energy: -160.377874 where: bonds (distance) C4'-P energy: -30.265 bonds (distance) P-C4' energy: -34.658 flat angles C4'-P-C4' energy: -34.963 flat angles P-C4'-P energy: -24.468 tors. eta vs tors. theta energy: -36.024 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: 8 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -547.838070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.838070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.186404 (E_RNA) where: Base-Base interactions energy: -391.170 where: short stacking energy: -154.488 Base-Backbone interact. energy: -0.344 local terms energy: -156.671816 where: bonds (distance) C4'-P energy: -20.676 bonds (distance) P-C4' energy: -36.627 flat angles C4'-P-C4' energy: -36.389 flat angles P-C4'-P energy: -21.850 tors. eta vs tors. theta energy: -41.129 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: 1, replica: 6 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -705.138638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.138638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.749133 (E_RNA) where: Base-Base interactions energy: -480.333 where: short stacking energy: -203.459 Base-Backbone interact. energy: -0.045 local terms energy: -225.371100 where: bonds (distance) C4'-P energy: -41.712 bonds (distance) P-C4' energy: -39.202 flat angles C4'-P-C4' energy: -42.301 flat angles P-C4'-P energy: -34.687 tors. eta vs tors. theta energy: -67.469 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: 2, replica: 3 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -687.990619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.990619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.460250 (E_RNA) where: Base-Base interactions energy: -486.890 where: short stacking energy: -195.979 Base-Backbone interact. energy: 0.081 local terms energy: -201.650755 where: bonds (distance) C4'-P energy: -33.631 bonds (distance) P-C4' energy: -37.287 flat angles C4'-P-C4' energy: -42.684 flat angles P-C4'-P energy: -25.180 tors. eta vs tors. theta energy: -62.869 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -681.387589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.387589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.490493 (E_RNA) where: Base-Base interactions energy: -480.899 where: short stacking energy: -193.635 Base-Backbone interact. energy: -0.242 local terms energy: -200.349471 where: bonds (distance) C4'-P energy: -35.659 bonds (distance) P-C4' energy: -30.810 flat angles C4'-P-C4' energy: -45.437 flat angles P-C4'-P energy: -24.518 tors. eta vs tors. theta energy: -63.925 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: 4, replica: 10 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -678.942328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.942328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.534998 (E_RNA) where: Base-Base interactions energy: -467.387 where: short stacking energy: -199.523 Base-Backbone interact. energy: -0.310 local terms energy: -211.838236 where: bonds (distance) C4'-P energy: -33.810 bonds (distance) P-C4' energy: -32.205 flat angles C4'-P-C4' energy: -48.987 flat angles P-C4'-P energy: -29.080 tors. eta vs tors. theta energy: -67.756 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: 4 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -664.314920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.314920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.858638 (E_RNA) where: Base-Base interactions energy: -463.950 where: short stacking energy: -184.859 Base-Backbone interact. energy: -0.016 local terms energy: -200.892126 where: bonds (distance) C4'-P energy: -33.658 bonds (distance) P-C4' energy: -41.046 flat angles C4'-P-C4' energy: -39.592 flat angles P-C4'-P energy: -29.611 tors. eta vs tors. theta energy: -56.985 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: 6, replica: 9 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -632.502967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.502967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.820694 (E_RNA) where: Base-Base interactions energy: -437.411 where: short stacking energy: -179.733 Base-Backbone interact. energy: -0.081 local terms energy: -195.328943 where: bonds (distance) C4'-P energy: -33.594 bonds (distance) P-C4' energy: -38.763 flat angles C4'-P-C4' energy: -39.262 flat angles P-C4'-P energy: -26.411 tors. eta vs tors. theta energy: -57.300 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: 1 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -612.243708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.243708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.484795 (E_RNA) where: Base-Base interactions energy: -442.766 where: short stacking energy: -178.634 Base-Backbone interact. energy: -1.259 local terms energy: -168.458955 where: bonds (distance) C4'-P energy: -29.533 bonds (distance) P-C4' energy: -25.041 flat angles C4'-P-C4' energy: -39.933 flat angles P-C4'-P energy: -15.599 tors. eta vs tors. theta energy: -58.353 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: 7 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -580.501298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.501298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.267403 (E_RNA) where: Base-Base interactions energy: -429.833 where: short stacking energy: -167.857 Base-Backbone interact. energy: -0.188 local terms energy: -151.246501 where: bonds (distance) C4'-P energy: -25.273 bonds (distance) P-C4' energy: -23.755 flat angles C4'-P-C4' energy: -31.693 flat angles P-C4'-P energy: -18.288 tors. eta vs tors. theta energy: -52.237 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: 5 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -553.319968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.319968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.655257 (E_RNA) where: Base-Base interactions energy: -394.432 where: short stacking energy: -160.735 Base-Backbone interact. energy: -0.423 local terms energy: -158.800953 where: bonds (distance) C4'-P energy: -31.660 bonds (distance) P-C4' energy: -19.628 flat angles C4'-P-C4' energy: -35.068 flat angles P-C4'-P energy: -30.366 tors. eta vs tors. theta energy: -42.079 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: 8 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -551.454674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.454674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.034819 (E_RNA) where: Base-Base interactions energy: -414.174 where: short stacking energy: -154.911 Base-Backbone interact. energy: 1.629 local terms energy: -139.489116 where: bonds (distance) C4'-P energy: -26.117 bonds (distance) P-C4' energy: -27.463 flat angles C4'-P-C4' energy: -31.271 flat angles P-C4'-P energy: -17.229 tors. eta vs tors. theta energy: -37.408 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: 6 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -703.731061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.731061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.837475 (E_RNA) where: Base-Base interactions energy: -489.644 where: short stacking energy: -211.074 Base-Backbone interact. energy: 0.705 local terms energy: -214.898627 where: bonds (distance) C4'-P energy: -36.107 bonds (distance) P-C4' energy: -38.054 flat angles C4'-P-C4' energy: -44.178 flat angles P-C4'-P energy: -30.766 tors. eta vs tors. theta energy: -65.793 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: 2, replica: 3 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -685.567061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.567061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.692936 (E_RNA) where: Base-Base interactions energy: -486.443 where: short stacking energy: -201.456 Base-Backbone interact. energy: -0.092 local terms energy: -199.158054 where: bonds (distance) C4'-P energy: -34.267 bonds (distance) P-C4' energy: -29.253 flat angles C4'-P-C4' energy: -47.022 flat angles P-C4'-P energy: -26.238 tors. eta vs tors. theta energy: -62.378 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -669.558204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.558204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.122924 (E_RNA) where: Base-Base interactions energy: -467.333 where: short stacking energy: -197.142 Base-Backbone interact. energy: -0.294 local terms energy: -202.495356 where: bonds (distance) C4'-P energy: -38.581 bonds (distance) P-C4' energy: -38.762 flat angles C4'-P-C4' energy: -38.302 flat angles P-C4'-P energy: -26.976 tors. eta vs tors. theta energy: -59.873 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -674.280471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.280471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.136722 (E_RNA) where: Base-Base interactions energy: -462.875 where: short stacking energy: -196.812 Base-Backbone interact. energy: -0.005 local terms energy: -212.256798 where: bonds (distance) C4'-P energy: -34.437 bonds (distance) P-C4' energy: -40.683 flat angles C4'-P-C4' energy: -39.708 flat angles P-C4'-P energy: -34.312 tors. eta vs tors. theta energy: -63.116 Dist. restrs. and SS energy: 0.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -657.649248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.649248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.143675 (E_RNA) where: Base-Base interactions energy: -448.308 where: short stacking energy: -185.667 Base-Backbone interact. energy: -0.030 local terms energy: -209.805926 where: bonds (distance) C4'-P energy: -34.349 bonds (distance) P-C4' energy: -39.413 flat angles C4'-P-C4' energy: -42.764 flat angles P-C4'-P energy: -32.155 tors. eta vs tors. theta energy: -61.125 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: 9 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -617.527985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.527985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.888813 (E_RNA) where: Base-Base interactions energy: -441.164 where: short stacking energy: -178.123 Base-Backbone interact. energy: -0.813 local terms energy: -175.911723 where: bonds (distance) C4'-P energy: -28.759 bonds (distance) P-C4' energy: -26.612 flat angles C4'-P-C4' energy: -35.991 flat angles P-C4'-P energy: -30.413 tors. eta vs tors. theta energy: -54.137 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -621.232762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.232762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.349842 (E_RNA) where: Base-Base interactions energy: -449.961 where: short stacking energy: -170.143 Base-Backbone interact. energy: -0.227 local terms energy: -173.161949 where: bonds (distance) C4'-P energy: -24.952 bonds (distance) P-C4' energy: -31.852 flat angles C4'-P-C4' energy: -42.220 flat angles P-C4'-P energy: -20.705 tors. eta vs tors. theta energy: -53.433 Dist. restrs. and SS energy: 2.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -580.862513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.862513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.648220 (E_RNA) where: Base-Base interactions energy: -418.115 where: short stacking energy: -168.598 Base-Backbone interact. energy: -0.233 local terms energy: -163.299941 where: bonds (distance) C4'-P energy: -28.070 bonds (distance) P-C4' energy: -37.555 flat angles C4'-P-C4' energy: -31.466 flat angles P-C4'-P energy: -17.449 tors. eta vs tors. theta energy: -48.760 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: 8 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -593.256029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.256029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.466226 (E_RNA) where: Base-Base interactions energy: -424.931 where: short stacking energy: -168.986 Base-Backbone interact. energy: -0.250 local terms energy: -168.285559 where: bonds (distance) C4'-P energy: -25.111 bonds (distance) P-C4' energy: -27.116 flat angles C4'-P-C4' energy: -37.872 flat angles P-C4'-P energy: -27.606 tors. eta vs tors. theta energy: -50.580 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: 10, replica: 5 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -546.975708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.975708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.087330 (E_RNA) where: Base-Base interactions energy: -383.445 where: short stacking energy: -147.937 Base-Backbone interact. energy: 1.998 local terms energy: -166.640982 where: bonds (distance) C4'-P energy: -30.705 bonds (distance) P-C4' energy: -32.139 flat angles C4'-P-C4' energy: -38.796 flat angles P-C4'-P energy: -27.910 tors. eta vs tors. theta energy: -37.090 Dist. restrs. and SS energy: 1.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -707.912702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.912702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.363604 (E_RNA) where: Base-Base interactions energy: -494.219 where: short stacking energy: -203.585 Base-Backbone interact. energy: -0.125 local terms energy: -214.019380 where: bonds (distance) C4'-P energy: -40.523 bonds (distance) P-C4' energy: -31.282 flat angles C4'-P-C4' energy: -47.502 flat angles P-C4'-P energy: -30.135 tors. eta vs tors. theta energy: -64.578 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -688.867665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.867665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.307678 (E_RNA) where: Base-Base interactions energy: -482.919 where: short stacking energy: -198.713 Base-Backbone interact. energy: -0.828 local terms energy: -205.560720 where: bonds (distance) C4'-P energy: -39.909 bonds (distance) P-C4' energy: -37.755 flat angles C4'-P-C4' energy: -36.715 flat angles P-C4'-P energy: -30.441 tors. eta vs tors. theta energy: -60.741 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: 2 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -685.158198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.158198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.919741 (E_RNA) where: Base-Base interactions energy: -479.868 where: short stacking energy: -206.425 Base-Backbone interact. energy: -0.382 local terms energy: -205.669758 where: bonds (distance) C4'-P energy: -35.271 bonds (distance) P-C4' energy: -38.347 flat angles C4'-P-C4' energy: -41.221 flat angles P-C4'-P energy: -28.614 tors. eta vs tors. theta energy: -62.217 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: 4, replica: 4 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -672.842060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.842060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.210293 (E_RNA) where: Base-Base interactions energy: -476.518 where: short stacking energy: -196.183 Base-Backbone interact. energy: -0.160 local terms energy: -196.531465 where: bonds (distance) C4'-P energy: -39.195 bonds (distance) P-C4' energy: -32.595 flat angles C4'-P-C4' energy: -40.620 flat angles P-C4'-P energy: -21.865 tors. eta vs tors. theta energy: -62.256 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -662.221020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.221020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.498294 (E_RNA) where: Base-Base interactions energy: -470.153 where: short stacking energy: -198.037 Base-Backbone interact. energy: -0.364 local terms energy: -191.981435 where: bonds (distance) C4'-P energy: -31.317 bonds (distance) P-C4' energy: -29.395 flat angles C4'-P-C4' energy: -37.634 flat angles P-C4'-P energy: -29.547 tors. eta vs tors. theta energy: -64.087 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: 1 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -630.666996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.666996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.130584 (E_RNA) where: Base-Base interactions energy: -440.243 where: short stacking energy: -182.890 Base-Backbone interact. energy: -0.596 local terms energy: -190.291942 where: bonds (distance) C4'-P energy: -39.175 bonds (distance) P-C4' energy: -33.732 flat angles C4'-P-C4' energy: -37.717 flat angles P-C4'-P energy: -23.447 tors. eta vs tors. theta energy: -56.221 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: 9 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -606.153746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.153746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.315917 (E_RNA) where: Base-Base interactions energy: -442.518 where: short stacking energy: -181.108 Base-Backbone interact. energy: -0.939 local terms energy: -163.858695 where: bonds (distance) C4'-P energy: -24.957 bonds (distance) P-C4' energy: -32.710 flat angles C4'-P-C4' energy: -24.105 flat angles P-C4'-P energy: -31.164 tors. eta vs tors. theta energy: -50.923 Dist. restrs. and SS energy: 1.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -595.369657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.369657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.610038 (E_RNA) where: Base-Base interactions energy: -422.733 where: short stacking energy: -169.314 Base-Backbone interact. energy: -0.237 local terms energy: -172.639505 where: bonds (distance) C4'-P energy: -23.099 bonds (distance) P-C4' energy: -28.860 flat angles C4'-P-C4' energy: -41.998 flat angles P-C4'-P energy: -28.949 tors. eta vs tors. theta energy: -49.733 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -573.851129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.851129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.127623 (E_RNA) where: Base-Base interactions energy: -415.196 where: short stacking energy: -166.253 Base-Backbone interact. energy: -0.413 local terms energy: -158.518466 where: bonds (distance) C4'-P energy: -29.941 bonds (distance) P-C4' energy: -29.882 flat angles C4'-P-C4' energy: -27.300 flat angles P-C4'-P energy: -26.088 tors. eta vs tors. theta energy: -45.307 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: 5 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -538.291125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.291125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.830378 (E_RNA) where: Base-Base interactions energy: -389.218 where: short stacking energy: -159.728 Base-Backbone interact. energy: -0.343 local terms energy: -149.269393 where: bonds (distance) C4'-P energy: -35.669 bonds (distance) P-C4' energy: -15.992 flat angles C4'-P-C4' energy: -33.804 flat angles P-C4'-P energy: -25.523 tors. eta vs tors. theta energy: -38.281 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: 6 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -705.251199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.251199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.754373 (E_RNA) where: Base-Base interactions energy: -495.289 where: short stacking energy: -206.500 Base-Backbone interact. energy: -0.406 local terms energy: -210.059488 where: bonds (distance) C4'-P energy: -35.932 bonds (distance) P-C4' energy: -38.735 flat angles C4'-P-C4' energy: -41.847 flat angles P-C4'-P energy: -34.037 tors. eta vs tors. theta energy: -59.509 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: 3 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -690.882280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.882280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.735666 (E_RNA) where: Base-Base interactions energy: -489.818 where: short stacking energy: -194.230 Base-Backbone interact. energy: -0.045 local terms energy: -201.872984 where: bonds (distance) C4'-P energy: -37.459 bonds (distance) P-C4' energy: -37.009 flat angles C4'-P-C4' energy: -42.506 flat angles P-C4'-P energy: -24.816 tors. eta vs tors. theta energy: -60.083 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: 2 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -687.936294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.936294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.321864 (E_RNA) where: Base-Base interactions energy: -484.047 where: short stacking energy: -205.794 Base-Backbone interact. energy: -0.070 local terms energy: -204.205082 where: bonds (distance) C4'-P energy: -33.582 bonds (distance) P-C4' energy: -39.019 flat angles C4'-P-C4' energy: -41.549 flat angles P-C4'-P energy: -28.120 tors. eta vs tors. theta energy: -61.935 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: 384 Temperature: 1.050000 Total energy: -658.784424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.784424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.997945 (E_RNA) where: Base-Base interactions energy: -459.282 where: short stacking energy: -181.166 Base-Backbone interact. energy: -0.513 local terms energy: -199.203233 where: bonds (distance) C4'-P energy: -30.518 bonds (distance) P-C4' energy: -40.055 flat angles C4'-P-C4' energy: -42.396 flat angles P-C4'-P energy: -28.752 tors. eta vs tors. theta energy: -57.482 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: 10 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -661.797388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.797388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.114820 (E_RNA) where: Base-Base interactions energy: -463.040 where: short stacking energy: -197.634 Base-Backbone interact. energy: -0.010 local terms energy: -199.064415 where: bonds (distance) C4'-P energy: -32.906 bonds (distance) P-C4' energy: -37.041 flat angles C4'-P-C4' energy: -35.422 flat angles P-C4'-P energy: -33.881 tors. eta vs tors. theta energy: -59.813 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: 1 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -618.549554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.549554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.068108 (E_RNA) where: Base-Base interactions energy: -428.849 where: short stacking energy: -176.298 Base-Backbone interact. energy: -0.003 local terms energy: -190.215836 where: bonds (distance) C4'-P energy: -28.951 bonds (distance) P-C4' energy: -39.529 flat angles C4'-P-C4' energy: -39.500 flat angles P-C4'-P energy: -24.682 tors. eta vs tors. theta energy: -57.553 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: 7, replica: 8 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -607.146183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.146183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.499100 (E_RNA) where: Base-Base interactions energy: -429.068 where: short stacking energy: -171.556 Base-Backbone interact. energy: -0.748 local terms energy: -177.683096 where: bonds (distance) C4'-P energy: -37.602 bonds (distance) P-C4' energy: -28.647 flat angles C4'-P-C4' energy: -35.240 flat angles P-C4'-P energy: -27.505 tors. eta vs tors. theta energy: -48.689 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: 8, replica: 9 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -583.660540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.660540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.072959 (E_RNA) where: Base-Base interactions energy: -416.190 where: short stacking energy: -167.102 Base-Backbone interact. energy: -0.025 local terms energy: -167.858173 where: bonds (distance) C4'-P energy: -27.881 bonds (distance) P-C4' energy: -32.870 flat angles C4'-P-C4' energy: -25.453 flat angles P-C4'-P energy: -27.510 tors. eta vs tors. theta energy: -54.145 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: 7 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -546.657630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.657630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.162618 (E_RNA) where: Base-Base interactions energy: -390.082 where: short stacking energy: -152.987 Base-Backbone interact. energy: 0.104 local terms energy: -157.184696 where: bonds (distance) C4'-P energy: -29.039 bonds (distance) P-C4' energy: -27.402 flat angles C4'-P-C4' energy: -33.746 flat angles P-C4'-P energy: -22.428 tors. eta vs tors. theta energy: -44.570 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -558.186169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.186169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.800030 (E_RNA) where: Base-Base interactions energy: -407.473 where: short stacking energy: -163.097 Base-Backbone interact. energy: -0.070 local terms energy: -151.257770 where: bonds (distance) C4'-P energy: -21.718 bonds (distance) P-C4' energy: -31.755 flat angles C4'-P-C4' energy: -35.646 flat angles P-C4'-P energy: -19.418 tors. eta vs tors. theta energy: -42.720 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: 1, replica: 6 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -695.393936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.393936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.854831 (E_RNA) where: Base-Base interactions energy: -485.174 where: short stacking energy: -199.826 Base-Backbone interact. energy: -0.649 local terms energy: -210.032262 where: bonds (distance) C4'-P energy: -31.211 bonds (distance) P-C4' energy: -36.692 flat angles C4'-P-C4' energy: -46.006 flat angles P-C4'-P energy: -33.652 tors. eta vs tors. theta energy: -62.471 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: 3 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -688.921875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.921875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.124264 (E_RNA) where: Base-Base interactions energy: -483.008 where: short stacking energy: -199.334 Base-Backbone interact. energy: -1.162 local terms energy: -204.954375 where: bonds (distance) C4'-P energy: -35.129 bonds (distance) P-C4' energy: -36.207 flat angles C4'-P-C4' energy: -42.395 flat angles P-C4'-P energy: -31.549 tors. eta vs tors. theta energy: -59.674 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: 2 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -674.404213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.404213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.275039 (E_RNA) where: Base-Base interactions energy: -482.632 where: short stacking energy: -195.927 Base-Backbone interact. energy: -0.028 local terms energy: -192.614819 where: bonds (distance) C4'-P energy: -40.167 bonds (distance) P-C4' energy: -36.346 flat angles C4'-P-C4' energy: -36.347 flat angles P-C4'-P energy: -23.237 tors. eta vs tors. theta energy: -56.518 Dist. restrs. and SS energy: 0.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -668.506205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.506205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.658990 (E_RNA) where: Base-Base interactions energy: -479.664 where: short stacking energy: -196.345 Base-Backbone interact. energy: -0.270 local terms energy: -188.724813 where: bonds (distance) C4'-P energy: -25.637 bonds (distance) P-C4' energy: -39.794 flat angles C4'-P-C4' energy: -36.228 flat angles P-C4'-P energy: -26.856 tors. eta vs tors. theta energy: -60.210 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: 5, replica: 10 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -648.315365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.315365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.620994 (E_RNA) where: Base-Base interactions energy: -455.400 where: short stacking energy: -186.813 Base-Backbone interact. energy: -0.332 local terms energy: -192.889265 where: bonds (distance) C4'-P energy: -38.994 bonds (distance) P-C4' energy: -28.382 flat angles C4'-P-C4' energy: -38.125 flat angles P-C4'-P energy: -26.600 tors. eta vs tors. theta energy: -60.789 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: 1 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -613.729196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.729196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.346486 (E_RNA) where: Base-Base interactions energy: -427.770 where: short stacking energy: -173.900 Base-Backbone interact. energy: -0.270 local terms energy: -186.305947 where: bonds (distance) C4'-P energy: -30.248 bonds (distance) P-C4' energy: -42.358 flat angles C4'-P-C4' energy: -33.107 flat angles P-C4'-P energy: -26.097 tors. eta vs tors. theta energy: -54.497 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: 7, replica: 8 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -619.377543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.377543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.673444 (E_RNA) where: Base-Base interactions energy: -428.097 where: short stacking energy: -177.067 Base-Backbone interact. energy: -0.022 local terms energy: -191.554322 where: bonds (distance) C4'-P energy: -34.524 bonds (distance) P-C4' energy: -36.571 flat angles C4'-P-C4' energy: -42.406 flat angles P-C4'-P energy: -25.929 tors. eta vs tors. theta energy: -52.123 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: 8, replica: 7 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -568.936381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.936381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.429959 (E_RNA) where: Base-Base interactions energy: -403.859 where: short stacking energy: -158.453 Base-Backbone interact. energy: -0.049 local terms energy: -165.521368 where: bonds (distance) C4'-P energy: -34.214 bonds (distance) P-C4' energy: -29.772 flat angles C4'-P-C4' energy: -31.761 flat angles P-C4'-P energy: -19.078 tors. eta vs tors. theta energy: -50.696 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: 9 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -580.415149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.415149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.991413 (E_RNA) where: Base-Base interactions energy: -399.412 where: short stacking energy: -156.939 Base-Backbone interact. energy: -0.440 local terms energy: -181.139039 where: bonds (distance) C4'-P energy: -31.601 bonds (distance) P-C4' energy: -35.353 flat angles C4'-P-C4' energy: -39.895 flat angles P-C4'-P energy: -24.851 tors. eta vs tors. theta energy: -49.440 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: 10, replica: 5 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -556.019679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.019679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.516869 (E_RNA) where: Base-Base interactions energy: -409.426 where: short stacking energy: -147.615 Base-Backbone interact. energy: -0.303 local terms energy: -146.788281 where: bonds (distance) C4'-P energy: -29.492 bonds (distance) P-C4' energy: -27.127 flat angles C4'-P-C4' energy: -26.207 flat angles P-C4'-P energy: -20.012 tors. eta vs tors. theta energy: -43.950 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: 3 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -695.279599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.279599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.574239 (E_RNA) where: Base-Base interactions energy: -486.860 where: short stacking energy: -188.648 Base-Backbone interact. energy: -0.356 local terms energy: -208.358389 where: bonds (distance) C4'-P energy: -30.611 bonds (distance) P-C4' energy: -39.113 flat angles C4'-P-C4' energy: -38.710 flat angles P-C4'-P energy: -37.409 tors. eta vs tors. theta energy: -62.515 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -708.155235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.155235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.628547 (E_RNA) where: Base-Base interactions energy: -499.375 where: short stacking energy: -209.145 Base-Backbone interact. energy: -0.091 local terms energy: -209.162388 where: bonds (distance) C4'-P energy: -34.844 bonds (distance) P-C4' energy: -39.994 flat angles C4'-P-C4' energy: -42.371 flat angles P-C4'-P energy: -28.368 tors. eta vs tors. theta energy: -63.585 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: 4 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -685.875050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.875050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.248194 (E_RNA) where: Base-Base interactions energy: -481.221 where: short stacking energy: -186.411 Base-Backbone interact. energy: -0.085 local terms energy: -204.942258 where: bonds (distance) C4'-P energy: -32.666 bonds (distance) P-C4' energy: -38.154 flat angles C4'-P-C4' energy: -44.111 flat angles P-C4'-P energy: -30.617 tors. eta vs tors. theta energy: -59.394 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: 386 Temperature: 1.050000 Total energy: -665.556776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.556776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.576516 (E_RNA) where: Base-Base interactions energy: -470.372 where: short stacking energy: -204.068 Base-Backbone interact. energy: -0.344 local terms energy: -195.860470 where: bonds (distance) C4'-P energy: -26.610 bonds (distance) P-C4' energy: -35.769 flat angles C4'-P-C4' energy: -41.924 flat angles P-C4'-P energy: -29.047 tors. eta vs tors. theta energy: -62.510 Dist. restrs. and SS energy: 1.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -650.922889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.922889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.942959 (E_RNA) where: Base-Base interactions energy: -454.081 where: short stacking energy: -185.523 Base-Backbone interact. energy: -0.358 local terms energy: -197.503618 where: bonds (distance) C4'-P energy: -39.219 bonds (distance) P-C4' energy: -31.173 flat angles C4'-P-C4' energy: -41.114 flat angles P-C4'-P energy: -28.869 tors. eta vs tors. theta energy: -57.129 Dist. restrs. and SS energy: 1.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -599.784694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.784694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.248065 (E_RNA) where: Base-Base interactions energy: -419.995 where: short stacking energy: -168.637 Base-Backbone interact. energy: -0.875 local terms energy: -179.377612 where: bonds (distance) C4'-P energy: -29.588 bonds (distance) P-C4' energy: -42.572 flat angles C4'-P-C4' energy: -39.394 flat angles P-C4'-P energy: -18.770 tors. eta vs tors. theta energy: -49.053 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: 7 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -653.819727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.819727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.234890 (E_RNA) where: Base-Base interactions energy: -464.701 where: short stacking energy: -199.069 Base-Backbone interact. energy: 1.050 local terms energy: -190.583941 where: bonds (distance) C4'-P energy: -31.248 bonds (distance) P-C4' energy: -32.908 flat angles C4'-P-C4' energy: -38.688 flat angles P-C4'-P energy: -28.431 tors. eta vs tors. theta energy: -59.309 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: 8, replica: 8 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -599.211854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.211854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.692528 (E_RNA) where: Base-Base interactions energy: -424.258 where: short stacking energy: -164.445 Base-Backbone interact. energy: 0.341 local terms energy: -175.776036 where: bonds (distance) C4'-P energy: -29.841 bonds (distance) P-C4' energy: -27.325 flat angles C4'-P-C4' energy: -35.010 flat angles P-C4'-P energy: -31.880 tors. eta vs tors. theta energy: -51.719 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -536.201845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.201845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.155909 (E_RNA) where: Base-Base interactions energy: -397.294 where: short stacking energy: -161.663 Base-Backbone interact. energy: 0.093 local terms energy: -139.955292 where: bonds (distance) C4'-P energy: -24.508 bonds (distance) P-C4' energy: -28.178 flat angles C4'-P-C4' energy: -27.408 flat angles P-C4'-P energy: -17.584 tors. eta vs tors. theta energy: -42.278 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: 10, replica: 5 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -540.116920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.116920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.638488 (E_RNA) where: Base-Base interactions energy: -385.063 where: short stacking energy: -141.105 Base-Backbone interact. energy: -1.456 local terms energy: -154.118972 where: bonds (distance) C4'-P energy: -23.949 bonds (distance) P-C4' energy: -35.067 flat angles C4'-P-C4' energy: -37.473 flat angles P-C4'-P energy: -20.566 tors. eta vs tors. theta energy: -37.064 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: 3 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -704.285726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.285726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.714392 (E_RNA) where: Base-Base interactions energy: -499.474 where: short stacking energy: -211.706 Base-Backbone interact. energy: -0.463 local terms energy: -204.777171 where: bonds (distance) C4'-P energy: -32.876 bonds (distance) P-C4' energy: -37.408 flat angles C4'-P-C4' energy: -41.910 flat angles P-C4'-P energy: -26.468 tors. eta vs tors. theta energy: -66.115 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: 2, replica: 4 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -689.981618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.981618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.357366 (E_RNA) where: Base-Base interactions energy: -482.679 where: short stacking energy: -197.744 Base-Backbone interact. energy: -0.085 local terms energy: -207.593074 where: bonds (distance) C4'-P energy: -35.088 bonds (distance) P-C4' energy: -41.042 flat angles C4'-P-C4' energy: -40.876 flat angles P-C4'-P energy: -28.479 tors. eta vs tors. theta energy: -62.108 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: 3, replica: 6 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -688.489608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.489608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.242588 (E_RNA) where: Base-Base interactions energy: -484.142 where: short stacking energy: -195.170 Base-Backbone interact. energy: -0.254 local terms energy: -204.846243 where: bonds (distance) C4'-P energy: -30.222 bonds (distance) P-C4' energy: -34.637 flat angles C4'-P-C4' energy: -45.213 flat angles P-C4'-P energy: -31.706 tors. eta vs tors. theta energy: -63.067 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -663.031462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.031462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.777127 (E_RNA) where: Base-Base interactions energy: -476.074 where: short stacking energy: -189.839 Base-Backbone interact. energy: -0.176 local terms energy: -188.527021 where: bonds (distance) C4'-P energy: -29.785 bonds (distance) P-C4' energy: -28.614 flat angles C4'-P-C4' energy: -37.391 flat angles P-C4'-P energy: -33.003 tors. eta vs tors. theta energy: -59.734 Dist. restrs. and SS energy: 1.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -654.452905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.452905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.735812 (E_RNA) where: Base-Base interactions energy: -458.524 where: short stacking energy: -186.357 Base-Backbone interact. energy: -0.073 local terms energy: -196.138795 where: bonds (distance) C4'-P energy: -32.912 bonds (distance) P-C4' energy: -37.340 flat angles C4'-P-C4' energy: -40.963 flat angles P-C4'-P energy: -26.986 tors. eta vs tors. theta energy: -57.938 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: 1 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -613.952217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.952217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.118901 (E_RNA) where: Base-Base interactions energy: -431.849 where: short stacking energy: -175.790 Base-Backbone interact. energy: -0.672 local terms energy: -181.598432 where: bonds (distance) C4'-P energy: -36.721 bonds (distance) P-C4' energy: -30.937 flat angles C4'-P-C4' energy: -36.741 flat angles P-C4'-P energy: -23.032 tors. eta vs tors. theta energy: -54.167 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -627.889211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.889211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.249743 (E_RNA) where: Base-Base interactions energy: -444.258 where: short stacking energy: -184.091 Base-Backbone interact. energy: 0.345 local terms energy: -184.337114 where: bonds (distance) C4'-P energy: -32.667 bonds (distance) P-C4' energy: -34.335 flat angles C4'-P-C4' energy: -37.264 flat angles P-C4'-P energy: -25.429 tors. eta vs tors. theta energy: -54.641 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: 8 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -581.803043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.803043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.301348 (E_RNA) where: Base-Base interactions energy: -419.294 where: short stacking energy: -162.325 Base-Backbone interact. energy: -0.406 local terms energy: -162.601562 where: bonds (distance) C4'-P energy: -32.366 bonds (distance) P-C4' energy: -25.934 flat angles C4'-P-C4' energy: -35.055 flat angles P-C4'-P energy: -21.064 tors. eta vs tors. theta energy: -48.183 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: 387 Temperature: 1.300000 Total energy: -549.834414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.834414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.547997 (E_RNA) where: Base-Base interactions energy: -400.330 where: short stacking energy: -172.192 Base-Backbone interact. energy: -0.746 local terms energy: -151.472650 where: bonds (distance) C4'-P energy: -25.872 bonds (distance) P-C4' energy: -20.693 flat angles C4'-P-C4' energy: -36.827 flat angles P-C4'-P energy: -20.367 tors. eta vs tors. theta energy: -47.713 Dist. restrs. and SS energy: 2.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -542.104695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.104695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.464968 (E_RNA) where: Base-Base interactions energy: -375.396 where: short stacking energy: -143.999 Base-Backbone interact. energy: -0.936 local terms energy: -166.132497 where: bonds (distance) C4'-P energy: -28.832 bonds (distance) P-C4' energy: -38.741 flat angles C4'-P-C4' energy: -33.544 flat angles P-C4'-P energy: -21.049 tors. eta vs tors. theta energy: -43.966 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: 1, replica: 4 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -702.374863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.374863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.049428 (E_RNA) where: Base-Base interactions energy: -484.906 where: short stacking energy: -199.056 Base-Backbone interact. energy: -0.303 local terms energy: -217.841142 where: bonds (distance) C4'-P energy: -37.770 bonds (distance) P-C4' energy: -41.213 flat angles C4'-P-C4' energy: -43.939 flat angles P-C4'-P energy: -32.382 tors. eta vs tors. theta energy: -62.538 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -689.217268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.217268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.791680 (E_RNA) where: Base-Base interactions energy: -479.432 where: short stacking energy: -205.349 Base-Backbone interact. energy: -0.835 local terms energy: -209.524889 where: bonds (distance) C4'-P energy: -39.413 bonds (distance) P-C4' energy: -33.407 flat angles C4'-P-C4' energy: -43.484 flat angles P-C4'-P energy: -29.115 tors. eta vs tors. theta energy: -64.107 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -681.065704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.065704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.374741 (E_RNA) where: Base-Base interactions energy: -482.637 where: short stacking energy: -204.555 Base-Backbone interact. energy: 0.071 local terms energy: -198.809009 where: bonds (distance) C4'-P energy: -35.516 bonds (distance) P-C4' energy: -35.694 flat angles C4'-P-C4' energy: -39.423 flat angles P-C4'-P energy: -31.132 tors. eta vs tors. theta energy: -57.045 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: 388 Temperature: 1.050000 Total energy: -670.866170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.866170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.529252 (E_RNA) where: Base-Base interactions energy: -469.305 where: short stacking energy: -195.824 Base-Backbone interact. energy: -0.012 local terms energy: -202.212682 where: bonds (distance) C4'-P energy: -34.124 bonds (distance) P-C4' energy: -31.700 flat angles C4'-P-C4' energy: -43.103 flat angles P-C4'-P energy: -30.408 tors. eta vs tors. theta energy: -62.877 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -649.765472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.765472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.243694 (E_RNA) where: Base-Base interactions energy: -462.007 where: short stacking energy: -190.847 Base-Backbone interact. energy: -0.611 local terms energy: -187.625861 where: bonds (distance) C4'-P energy: -35.904 bonds (distance) P-C4' energy: -29.650 flat angles C4'-P-C4' energy: -39.639 flat angles P-C4'-P energy: -20.150 tors. eta vs tors. theta energy: -62.283 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: 6, replica: 1 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -625.172851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.172851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.215738 (E_RNA) where: Base-Base interactions energy: -432.568 where: short stacking energy: -181.477 Base-Backbone interact. energy: -1.232 local terms energy: -192.415376 where: bonds (distance) C4'-P energy: -35.311 bonds (distance) P-C4' energy: -32.794 flat angles C4'-P-C4' energy: -41.932 flat angles P-C4'-P energy: -27.414 tors. eta vs tors. theta energy: -54.965 Dist. restrs. and SS energy: 1.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -619.670312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.670312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.335467 (E_RNA) where: Base-Base interactions energy: -439.909 where: short stacking energy: -175.363 Base-Backbone interact. energy: -0.109 local terms energy: -180.318183 where: bonds (distance) C4'-P energy: -28.397 bonds (distance) P-C4' energy: -36.641 flat angles C4'-P-C4' energy: -37.905 flat angles P-C4'-P energy: -21.540 tors. eta vs tors. theta energy: -55.834 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -587.524503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.524503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.233379 (E_RNA) where: Base-Base interactions energy: -417.102 where: short stacking energy: -177.876 Base-Backbone interact. energy: -0.150 local terms energy: -170.981244 where: bonds (distance) C4'-P energy: -24.533 bonds (distance) P-C4' energy: -38.377 flat angles C4'-P-C4' energy: -38.067 flat angles P-C4'-P energy: -23.424 tors. eta vs tors. theta energy: -46.581 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: 5 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -589.798040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.798040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.210071 (E_RNA) where: Base-Base interactions energy: -415.329 where: short stacking energy: -165.892 Base-Backbone interact. energy: -0.872 local terms energy: -179.009585 where: bonds (distance) C4'-P energy: -33.243 bonds (distance) P-C4' energy: -32.104 flat angles C4'-P-C4' energy: -39.608 flat angles P-C4'-P energy: -24.919 tors. eta vs tors. theta energy: -49.135 Dist. restrs. and SS energy: 5.412 (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: 9 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -545.322331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.322331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.444116 (E_RNA) where: Base-Base interactions energy: -405.299 where: short stacking energy: -147.888 Base-Backbone interact. energy: 0.378 local terms energy: -141.522530 where: bonds (distance) C4'-P energy: -27.758 bonds (distance) P-C4' energy: -28.998 flat angles C4'-P-C4' energy: -32.972 flat angles P-C4'-P energy: -11.524 tors. eta vs tors. theta energy: -40.271 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: 1, replica: 4 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -695.451775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.451775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.719420 (E_RNA) where: Base-Base interactions energy: -488.362 where: short stacking energy: -196.224 Base-Backbone interact. energy: -0.117 local terms energy: -207.241137 where: bonds (distance) C4'-P energy: -32.545 bonds (distance) P-C4' energy: -39.495 flat angles C4'-P-C4' energy: -43.442 flat angles P-C4'-P energy: -33.357 tors. eta vs tors. theta energy: -58.403 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: 2, replica: 6 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -687.325649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.325649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.764368 (E_RNA) where: Base-Base interactions energy: -484.975 where: short stacking energy: -205.819 Base-Backbone interact. energy: -0.020 local terms energy: -202.768848 where: bonds (distance) C4'-P energy: -33.679 bonds (distance) P-C4' energy: -37.010 flat angles C4'-P-C4' energy: -43.696 flat angles P-C4'-P energy: -23.463 tors. eta vs tors. theta energy: -64.921 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -681.831056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.831056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.419780 (E_RNA) where: Base-Base interactions energy: -479.089 where: short stacking energy: -191.305 Base-Backbone interact. energy: -0.214 local terms energy: -203.116495 where: bonds (distance) C4'-P energy: -36.218 bonds (distance) P-C4' energy: -34.555 flat angles C4'-P-C4' energy: -44.878 flat angles P-C4'-P energy: -25.660 tors. eta vs tors. theta energy: -61.805 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -668.063594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.063594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.845217 (E_RNA) where: Base-Base interactions energy: -471.432 where: short stacking energy: -185.289 Base-Backbone interact. energy: -0.234 local terms energy: -198.179826 where: bonds (distance) C4'-P energy: -31.809 bonds (distance) P-C4' energy: -41.708 flat angles C4'-P-C4' energy: -35.304 flat angles P-C4'-P energy: -28.863 tors. eta vs tors. theta energy: -60.495 Dist. restrs. and SS energy: 1.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -653.010775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.010775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.354228 (E_RNA) where: Base-Base interactions energy: -467.745 where: short stacking energy: -187.803 Base-Backbone interact. energy: -0.371 local terms energy: -185.238489 where: bonds (distance) C4'-P energy: -23.219 bonds (distance) P-C4' energy: -35.722 flat angles C4'-P-C4' energy: -41.408 flat angles P-C4'-P energy: -27.467 tors. eta vs tors. theta energy: -57.423 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: 6, replica: 7 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -634.067302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.067302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.768278 (E_RNA) where: Base-Base interactions energy: -458.752 where: short stacking energy: -192.461 Base-Backbone interact. energy: 0.205 local terms energy: -176.220908 where: bonds (distance) C4'-P energy: -23.420 bonds (distance) P-C4' energy: -34.654 flat angles C4'-P-C4' energy: -41.919 flat angles P-C4'-P energy: -24.570 tors. eta vs tors. theta energy: -51.658 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -604.117967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.117967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.770231 (E_RNA) where: Base-Base interactions energy: -416.240 where: short stacking energy: -169.481 Base-Backbone interact. energy: -0.759 local terms energy: -187.772021 where: bonds (distance) C4'-P energy: -32.686 bonds (distance) P-C4' energy: -44.681 flat angles C4'-P-C4' energy: -36.838 flat angles P-C4'-P energy: -22.583 tors. eta vs tors. theta energy: -50.983 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: 389 Temperature: 1.250000 Total energy: -596.561769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.561769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.388708 (E_RNA) where: Base-Base interactions energy: -420.651 where: short stacking energy: -167.016 Base-Backbone interact. energy: -0.528 local terms energy: -177.209996 where: bonds (distance) C4'-P energy: -37.425 bonds (distance) P-C4' energy: -33.730 flat angles C4'-P-C4' energy: -35.428 flat angles P-C4'-P energy: -24.493 tors. eta vs tors. theta energy: -46.134 Dist. restrs. and SS energy: 1.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -574.145773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.145773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.472784 (E_RNA) where: Base-Base interactions energy: -419.159 where: short stacking energy: -157.534 Base-Backbone interact. energy: -0.792 local terms energy: -154.522153 where: bonds (distance) C4'-P energy: -24.736 bonds (distance) P-C4' energy: -24.127 flat angles C4'-P-C4' energy: -31.654 flat angles P-C4'-P energy: -24.468 tors. eta vs tors. theta energy: -49.538 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: 10, replica: 9 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -565.679876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.679876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.159769 (E_RNA) where: Base-Base interactions energy: -421.933 where: short stacking energy: -166.233 Base-Backbone interact. energy: -0.166 local terms energy: -144.060949 where: bonds (distance) C4'-P energy: -23.769 bonds (distance) P-C4' energy: -18.843 flat angles C4'-P-C4' energy: -29.368 flat angles P-C4'-P energy: -28.147 tors. eta vs tors. theta energy: -43.935 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: 1, replica: 6 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -694.920031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.920031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.331651 (E_RNA) where: Base-Base interactions energy: -487.375 where: short stacking energy: -203.630 Base-Backbone interact. energy: 2.016 local terms energy: -209.972021 where: bonds (distance) C4'-P energy: -41.416 bonds (distance) P-C4' energy: -35.769 flat angles C4'-P-C4' energy: -42.052 flat angles P-C4'-P energy: -31.005 tors. eta vs tors. theta energy: -59.730 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: 4 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -696.315784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.315784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.771543 (E_RNA) where: Base-Base interactions energy: -485.481 where: short stacking energy: -207.312 Base-Backbone interact. energy: 0.488 local terms energy: -211.778843 where: bonds (distance) C4'-P energy: -36.732 bonds (distance) P-C4' energy: -37.531 flat angles C4'-P-C4' energy: -41.957 flat angles P-C4'-P energy: -29.931 tors. eta vs tors. theta energy: -65.628 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -694.137237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.137237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.588370 (E_RNA) where: Base-Base interactions energy: -493.534 where: short stacking energy: -200.348 Base-Backbone interact. energy: -0.117 local terms energy: -200.937478 where: bonds (distance) C4'-P energy: -34.202 bonds (distance) P-C4' energy: -30.557 flat angles C4'-P-C4' energy: -45.614 flat angles P-C4'-P energy: -28.962 tors. eta vs tors. theta energy: -61.602 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: 2 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -672.758796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.758796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.123709 (E_RNA) where: Base-Base interactions energy: -479.785 where: short stacking energy: -207.798 Base-Backbone interact. energy: -0.178 local terms energy: -193.161100 where: bonds (distance) C4'-P energy: -33.501 bonds (distance) P-C4' energy: -26.085 flat angles C4'-P-C4' energy: -39.428 flat angles P-C4'-P energy: -26.052 tors. eta vs tors. theta energy: -68.094 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: 5, replica: 7 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -656.508203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.508203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.064786 (E_RNA) where: Base-Base interactions energy: -462.548 where: short stacking energy: -195.297 Base-Backbone interact. energy: 1.095 local terms energy: -195.611154 where: bonds (distance) C4'-P energy: -30.769 bonds (distance) P-C4' energy: -35.791 flat angles C4'-P-C4' energy: -38.968 flat angles P-C4'-P energy: -31.507 tors. eta vs tors. theta energy: -58.576 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: 6, replica: 10 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -651.439499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.439499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.613719 (E_RNA) where: Base-Base interactions energy: -465.880 where: short stacking energy: -188.852 Base-Backbone interact. energy: -0.992 local terms energy: -184.741926 where: bonds (distance) C4'-P energy: -28.199 bonds (distance) P-C4' energy: -37.189 flat angles C4'-P-C4' energy: -32.401 flat angles P-C4'-P energy: -30.037 tors. eta vs tors. theta energy: -56.916 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: 1 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -604.384813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.384813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.557042 (E_RNA) where: Base-Base interactions energy: -431.665 where: short stacking energy: -176.707 Base-Backbone interact. energy: -0.596 local terms energy: -172.296555 where: bonds (distance) C4'-P energy: -36.700 bonds (distance) P-C4' energy: -22.062 flat angles C4'-P-C4' energy: -38.766 flat angles P-C4'-P energy: -26.426 tors. eta vs tors. theta energy: -48.342 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -607.008616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.008616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.640662 (E_RNA) where: Base-Base interactions energy: -439.333 where: short stacking energy: -177.775 Base-Backbone interact. energy: -0.195 local terms energy: -168.112925 where: bonds (distance) C4'-P energy: -33.613 bonds (distance) P-C4' energy: -28.653 flat angles C4'-P-C4' energy: -35.847 flat angles P-C4'-P energy: -15.165 tors. eta vs tors. theta energy: -54.835 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: 9, replica: 9 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -590.378876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.378876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.579700 (E_RNA) where: Base-Base interactions energy: -416.661 where: short stacking energy: -163.475 Base-Backbone interact. energy: 0.053 local terms energy: -173.971480 where: bonds (distance) C4'-P energy: -24.641 bonds (distance) P-C4' energy: -28.024 flat angles C4'-P-C4' energy: -43.794 flat angles P-C4'-P energy: -20.506 tors. eta vs tors. theta energy: -57.007 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: 8 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -559.055755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.055755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.744596 (E_RNA) where: Base-Base interactions energy: -398.349 where: short stacking energy: -168.456 Base-Backbone interact. energy: -0.126 local terms energy: -161.270226 where: bonds (distance) C4'-P energy: -23.003 bonds (distance) P-C4' energy: -32.875 flat angles C4'-P-C4' energy: -36.932 flat angles P-C4'-P energy: -20.230 tors. eta vs tors. theta energy: -48.230 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: 1, replica: 6 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -707.152938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.152938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.646503 (E_RNA) where: Base-Base interactions energy: -496.294 where: short stacking energy: -204.815 Base-Backbone interact. energy: -0.205 local terms energy: -211.147699 where: bonds (distance) C4'-P energy: -39.963 bonds (distance) P-C4' energy: -34.211 flat angles C4'-P-C4' energy: -43.784 flat angles P-C4'-P energy: -26.037 tors. eta vs tors. theta energy: -67.152 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: 4 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -696.873367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.873367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.533578 (E_RNA) where: Base-Base interactions energy: -498.037 where: short stacking energy: -197.458 Base-Backbone interact. energy: -0.041 local terms energy: -199.455822 where: bonds (distance) C4'-P energy: -34.002 bonds (distance) P-C4' energy: -28.705 flat angles C4'-P-C4' energy: -38.964 flat angles P-C4'-P energy: -36.328 tors. eta vs tors. theta energy: -61.457 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -688.366085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.366085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.580381 (E_RNA) where: Base-Base interactions energy: -490.625 where: short stacking energy: -206.080 Base-Backbone interact. energy: -0.061 local terms energy: -197.894078 where: bonds (distance) C4'-P energy: -28.640 bonds (distance) P-C4' energy: -37.583 flat angles C4'-P-C4' energy: -43.619 flat angles P-C4'-P energy: -23.469 tors. eta vs tors. theta energy: -64.583 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: 391 Temperature: 1.050000 Total energy: -666.116453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.116453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.667839 (E_RNA) where: Base-Base interactions energy: -468.634 where: short stacking energy: -188.921 Base-Backbone interact. energy: -0.317 local terms energy: -197.716933 where: bonds (distance) C4'-P energy: -37.165 bonds (distance) P-C4' energy: -32.572 flat angles C4'-P-C4' energy: -38.238 flat angles P-C4'-P energy: -30.844 tors. eta vs tors. theta energy: -58.898 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -648.179826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.179826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.481564 (E_RNA) where: Base-Base interactions energy: -457.529 where: short stacking energy: -185.988 Base-Backbone interact. energy: -0.144 local terms energy: -190.807941 where: bonds (distance) C4'-P energy: -31.110 bonds (distance) P-C4' energy: -32.293 flat angles C4'-P-C4' energy: -39.967 flat angles P-C4'-P energy: -25.135 tors. eta vs tors. theta energy: -62.302 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: 6, replica: 10 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -652.418652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.418652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.887947 (E_RNA) where: Base-Base interactions energy: -461.140 where: short stacking energy: -183.015 Base-Backbone interact. energy: -0.544 local terms energy: -191.204364 where: bonds (distance) C4'-P energy: -29.901 bonds (distance) P-C4' energy: -42.161 flat angles C4'-P-C4' energy: -38.401 flat angles P-C4'-P energy: -24.150 tors. eta vs tors. theta energy: -56.591 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: 391 Temperature: 1.200000 Total energy: -611.033736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.033736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.853873 (E_RNA) where: Base-Base interactions energy: -442.462 where: short stacking energy: -168.484 Base-Backbone interact. energy: -1.220 local terms energy: -168.171867 where: bonds (distance) C4'-P energy: -21.682 bonds (distance) P-C4' energy: -38.020 flat angles C4'-P-C4' energy: -32.806 flat angles P-C4'-P energy: -24.700 tors. eta vs tors. theta energy: -50.964 Dist. restrs. and SS energy: 0.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -619.323011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.323011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.464481 (E_RNA) where: Base-Base interactions energy: -446.870 where: short stacking energy: -175.379 Base-Backbone interact. energy: -0.481 local terms energy: -173.113584 where: bonds (distance) C4'-P energy: -28.447 bonds (distance) P-C4' energy: -26.627 flat angles C4'-P-C4' energy: -35.020 flat angles P-C4'-P energy: -24.750 tors. eta vs tors. theta energy: -58.270 Dist. restrs. and SS energy: 1.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -582.067449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.067449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.354316 (E_RNA) where: Base-Base interactions energy: -413.599 where: short stacking energy: -164.045 Base-Backbone interact. energy: -0.109 local terms energy: -168.646250 where: bonds (distance) C4'-P energy: -26.853 bonds (distance) P-C4' energy: -32.031 flat angles C4'-P-C4' energy: -38.198 flat angles P-C4'-P energy: -20.200 tors. eta vs tors. theta energy: -51.364 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: 8 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -573.230066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.230066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.355563 (E_RNA) where: Base-Base interactions energy: -422.868 where: short stacking energy: -169.164 Base-Backbone interact. energy: 0.092 local terms energy: -151.579823 where: bonds (distance) C4'-P energy: -32.347 bonds (distance) P-C4' energy: -21.037 flat angles C4'-P-C4' energy: -26.644 flat angles P-C4'-P energy: -21.722 tors. eta vs tors. theta energy: -49.830 Dist. restrs. and SS energy: 1.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -711.479143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.479143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.072883 (E_RNA) where: Base-Base interactions energy: -497.635 where: short stacking energy: -203.140 Base-Backbone interact. energy: 0.511 local terms energy: -214.948731 where: bonds (distance) C4'-P energy: -34.947 bonds (distance) P-C4' energy: -43.797 flat angles C4'-P-C4' energy: -40.106 flat angles P-C4'-P energy: -31.952 tors. eta vs tors. theta energy: -64.147 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: 392 Temperature: 0.950000 Total energy: -704.293627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.293627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.763158 (E_RNA) where: Base-Base interactions energy: -496.987 where: short stacking energy: -194.688 Base-Backbone interact. energy: -0.002 local terms energy: -207.773643 where: bonds (distance) C4'-P energy: -30.764 bonds (distance) P-C4' energy: -36.378 flat angles C4'-P-C4' energy: -50.520 flat angles P-C4'-P energy: -26.876 tors. eta vs tors. theta energy: -63.235 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -684.707643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.707643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.333801 (E_RNA) where: Base-Base interactions energy: -484.676 where: short stacking energy: -200.460 Base-Backbone interact. energy: -0.650 local terms energy: -200.006852 where: bonds (distance) C4'-P energy: -32.094 bonds (distance) P-C4' energy: -33.752 flat angles C4'-P-C4' energy: -44.317 flat angles P-C4'-P energy: -24.486 tors. eta vs tors. theta energy: -65.358 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -679.404143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.404143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.881536 (E_RNA) where: Base-Base interactions energy: -467.342 where: short stacking energy: -208.033 Base-Backbone interact. energy: -0.074 local terms energy: -212.466234 where: bonds (distance) C4'-P energy: -37.275 bonds (distance) P-C4' energy: -34.091 flat angles C4'-P-C4' energy: -41.880 flat angles P-C4'-P energy: -34.585 tors. eta vs tors. theta energy: -64.635 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -655.429147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.429147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.601198 (E_RNA) where: Base-Base interactions energy: -464.256 where: short stacking energy: -194.573 Base-Backbone interact. energy: -0.074 local terms energy: -191.271159 where: bonds (distance) C4'-P energy: -33.887 bonds (distance) P-C4' energy: -32.078 flat angles C4'-P-C4' energy: -40.985 flat angles P-C4'-P energy: -26.631 tors. eta vs tors. theta energy: -57.689 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: 6, replica: 2 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -659.289902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.289902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.852636 (E_RNA) where: Base-Base interactions energy: -469.130 where: short stacking energy: -184.901 Base-Backbone interact. energy: -0.713 local terms energy: -190.009773 where: bonds (distance) C4'-P energy: -37.003 bonds (distance) P-C4' energy: -40.565 flat angles C4'-P-C4' energy: -33.352 flat angles P-C4'-P energy: -22.252 tors. eta vs tors. theta energy: -56.838 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: 5 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -637.992663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.992663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.581893 (E_RNA) where: Base-Base interactions energy: -448.338 where: short stacking energy: -189.707 Base-Backbone interact. energy: -0.162 local terms energy: -190.081048 where: bonds (distance) C4'-P energy: -35.271 bonds (distance) P-C4' energy: -30.479 flat angles C4'-P-C4' energy: -37.969 flat angles P-C4'-P energy: -24.096 tors. eta vs tors. theta energy: -62.266 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -591.436518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.436518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.801942 (E_RNA) where: Base-Base interactions energy: -424.169 where: short stacking energy: -166.836 Base-Backbone interact. energy: -0.474 local terms energy: -167.159664 where: bonds (distance) C4'-P energy: -19.932 bonds (distance) P-C4' energy: -37.937 flat angles C4'-P-C4' energy: -33.963 flat angles P-C4'-P energy: -29.630 tors. eta vs tors. theta energy: -45.697 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: 9 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -600.367815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.367815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.675893 (E_RNA) where: Base-Base interactions energy: -431.973 where: short stacking energy: -173.393 Base-Backbone interact. energy: -0.279 local terms energy: -168.424056 where: bonds (distance) C4'-P energy: -34.598 bonds (distance) P-C4' energy: -29.297 flat angles C4'-P-C4' energy: -34.652 flat angles P-C4'-P energy: -10.696 tors. eta vs tors. theta energy: -59.181 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: 8 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -587.414780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.414780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.001998 (E_RNA) where: Base-Base interactions energy: -421.187 where: short stacking energy: -165.485 Base-Backbone interact. energy: -0.225 local terms energy: -166.589921 where: bonds (distance) C4'-P energy: -18.307 bonds (distance) P-C4' energy: -27.169 flat angles C4'-P-C4' energy: -39.648 flat angles P-C4'-P energy: -26.013 tors. eta vs tors. theta energy: -55.452 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: 1, replica: 4 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -710.480845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.480845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.362018 (E_RNA) where: Base-Base interactions energy: -505.432 where: short stacking energy: -208.902 Base-Backbone interact. energy: -0.100 local terms energy: -205.830583 where: bonds (distance) C4'-P energy: -36.146 bonds (distance) P-C4' energy: -31.835 flat angles C4'-P-C4' energy: -48.454 flat angles P-C4'-P energy: -28.756 tors. eta vs tors. theta energy: -60.639 Dist. restrs. and SS energy: 0.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -686.910840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.910840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.417026 (E_RNA) where: Base-Base interactions energy: -468.022 where: short stacking energy: -180.661 Base-Backbone interact. energy: -0.311 local terms energy: -219.083695 where: bonds (distance) C4'-P energy: -36.298 bonds (distance) P-C4' energy: -42.401 flat angles C4'-P-C4' energy: -48.122 flat angles P-C4'-P energy: -34.383 tors. eta vs tors. theta energy: -57.880 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -683.269157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.269157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.321245 (E_RNA) where: Base-Base interactions energy: -492.372 where: short stacking energy: -216.516 Base-Backbone interact. energy: -0.174 local terms energy: -190.775039 where: bonds (distance) C4'-P energy: -31.371 bonds (distance) P-C4' energy: -26.802 flat angles C4'-P-C4' energy: -43.003 flat angles P-C4'-P energy: -23.485 tors. eta vs tors. theta energy: -66.114 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: 7 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -671.065637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.065637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.576972 (E_RNA) where: Base-Base interactions energy: -464.807 where: short stacking energy: -195.541 Base-Backbone interact. energy: -0.021 local terms energy: -206.748770 where: bonds (distance) C4'-P energy: -35.620 bonds (distance) P-C4' energy: -41.402 flat angles C4'-P-C4' energy: -38.862 flat angles P-C4'-P energy: -28.971 tors. eta vs tors. theta energy: -61.894 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: 393 Temperature: 1.100000 Total energy: -660.261760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.261760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.533156 (E_RNA) where: Base-Base interactions energy: -464.810 where: short stacking energy: -200.460 Base-Backbone interact. energy: 1.943 local terms energy: -197.666737 where: bonds (distance) C4'-P energy: -35.689 bonds (distance) P-C4' energy: -32.337 flat angles C4'-P-C4' energy: -40.781 flat angles P-C4'-P energy: -26.418 tors. eta vs tors. theta energy: -62.443 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -653.009314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.009314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.576566 (E_RNA) where: Base-Base interactions energy: -468.066 where: short stacking energy: -180.484 Base-Backbone interact. energy: -0.053 local terms energy: -185.457573 where: bonds (distance) C4'-P energy: -28.740 bonds (distance) P-C4' energy: -38.619 flat angles C4'-P-C4' energy: -34.426 flat angles P-C4'-P energy: -21.675 tors. eta vs tors. theta energy: -61.996 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: 7, replica: 2 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -621.122034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.122034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.775053 (E_RNA) where: Base-Base interactions energy: -451.697 where: short stacking energy: -180.301 Base-Backbone interact. energy: -0.233 local terms energy: -169.844588 where: bonds (distance) C4'-P energy: -33.157 bonds (distance) P-C4' energy: -32.673 flat angles C4'-P-C4' energy: -30.028 flat angles P-C4'-P energy: -22.535 tors. eta vs tors. theta energy: -51.452 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: 8, replica: 1 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -591.859814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.859814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.640412 (E_RNA) where: Base-Base interactions energy: -407.233 where: short stacking energy: -157.589 Base-Backbone interact. energy: -0.849 local terms energy: -184.558000 where: bonds (distance) C4'-P energy: -40.423 bonds (distance) P-C4' energy: -31.027 flat angles C4'-P-C4' energy: -39.546 flat angles P-C4'-P energy: -29.185 tors. eta vs tors. theta energy: -44.377 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: 393 Temperature: 1.300000 Total energy: -572.399143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.399143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.025998 (E_RNA) where: Base-Base interactions energy: -402.769 where: short stacking energy: -144.384 Base-Backbone interact. energy: -0.778 local terms energy: -169.478209 where: bonds (distance) C4'-P energy: -38.508 bonds (distance) P-C4' energy: -27.537 flat angles C4'-P-C4' energy: -37.992 flat angles P-C4'-P energy: -23.349 tors. eta vs tors. theta energy: -42.093 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: 8 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -595.995866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.995866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.897777 (E_RNA) where: Base-Base interactions energy: -419.228 where: short stacking energy: -158.727 Base-Backbone interact. energy: -0.727 local terms energy: -176.942224 where: bonds (distance) C4'-P energy: -25.771 bonds (distance) P-C4' energy: -37.288 flat angles C4'-P-C4' energy: -35.676 flat angles P-C4'-P energy: -29.982 tors. eta vs tors. theta energy: -48.225 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: 3 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -700.079842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.079842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.599315 (E_RNA) where: Base-Base interactions energy: -487.487 where: short stacking energy: -203.550 Base-Backbone interact. energy: -0.132 local terms energy: -212.979867 where: bonds (distance) C4'-P energy: -37.925 bonds (distance) P-C4' energy: -38.082 flat angles C4'-P-C4' energy: -41.934 flat angles P-C4'-P energy: -33.669 tors. eta vs tors. theta energy: -61.370 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -689.186082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.186082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.370258 (E_RNA) where: Base-Base interactions energy: -483.536 where: short stacking energy: -210.917 Base-Backbone interact. energy: -0.054 local terms energy: -205.780281 where: bonds (distance) C4'-P energy: -32.030 bonds (distance) P-C4' energy: -38.933 flat angles C4'-P-C4' energy: -41.056 flat angles P-C4'-P energy: -30.111 tors. eta vs tors. theta energy: -63.650 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: 7 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -686.229098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.229098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.675542 (E_RNA) where: Base-Base interactions energy: -481.632 where: short stacking energy: -196.143 Base-Backbone interact. energy: -0.005 local terms energy: -205.038599 where: bonds (distance) C4'-P energy: -38.047 bonds (distance) P-C4' energy: -31.428 flat angles C4'-P-C4' energy: -43.632 flat angles P-C4'-P energy: -29.698 tors. eta vs tors. theta energy: -62.234 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: 6 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -674.008207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.008207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.285510 (E_RNA) where: Base-Base interactions energy: -476.784 where: short stacking energy: -193.723 Base-Backbone interact. energy: -0.020 local terms energy: -197.481670 where: bonds (distance) C4'-P energy: -34.977 bonds (distance) P-C4' energy: -38.030 flat angles C4'-P-C4' energy: -32.374 flat angles P-C4'-P energy: -33.531 tors. eta vs tors. theta energy: -58.570 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: 10 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -675.610668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.610668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.687841 (E_RNA) where: Base-Base interactions energy: -479.296 where: short stacking energy: -202.284 Base-Backbone interact. energy: -0.001 local terms energy: -196.391105 where: bonds (distance) C4'-P energy: -34.168 bonds (distance) P-C4' energy: -27.708 flat angles C4'-P-C4' energy: -41.681 flat angles P-C4'-P energy: -28.048 tors. eta vs tors. theta energy: -64.786 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: 6, replica: 5 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -649.273689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.273689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.132915 (E_RNA) where: Base-Base interactions energy: -458.300 where: short stacking energy: -193.327 Base-Backbone interact. energy: -0.019 local terms energy: -191.814051 where: bonds (distance) C4'-P energy: -33.140 bonds (distance) P-C4' energy: -32.693 flat angles C4'-P-C4' energy: -41.167 flat angles P-C4'-P energy: -22.700 tors. eta vs tors. theta energy: -62.114 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: 7, replica: 2 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -617.662560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.662560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.010969 (E_RNA) where: Base-Base interactions energy: -446.979 where: short stacking energy: -185.107 Base-Backbone interact. energy: -0.226 local terms energy: -170.806056 where: bonds (distance) C4'-P energy: -23.233 bonds (distance) P-C4' energy: -30.156 flat angles C4'-P-C4' energy: -34.410 flat angles P-C4'-P energy: -26.314 tors. eta vs tors. theta energy: -56.692 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: 8, replica: 1 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -583.050200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.050200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.607738 (E_RNA) where: Base-Base interactions energy: -415.704 where: short stacking energy: -156.468 Base-Backbone interact. energy: -1.089 local terms energy: -166.814964 where: bonds (distance) C4'-P energy: -28.315 bonds (distance) P-C4' energy: -27.851 flat angles C4'-P-C4' energy: -39.404 flat angles P-C4'-P energy: -29.647 tors. eta vs tors. theta energy: -41.598 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: 8 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -609.782955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.782955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.495221 (E_RNA) where: Base-Base interactions energy: -438.455 where: short stacking energy: -165.517 Base-Backbone interact. energy: -0.292 local terms energy: -171.748109 where: bonds (distance) C4'-P energy: -22.000 bonds (distance) P-C4' energy: -31.635 flat angles C4'-P-C4' energy: -39.913 flat angles P-C4'-P energy: -27.110 tors. eta vs tors. theta energy: -51.090 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: 9 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -547.004629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.004629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.850723 (E_RNA) where: Base-Base interactions energy: -374.312 where: short stacking energy: -141.511 Base-Backbone interact. energy: -1.307 local terms energy: -173.232054 where: bonds (distance) C4'-P energy: -41.417 bonds (distance) P-C4' energy: -32.703 flat angles C4'-P-C4' energy: -37.481 flat angles P-C4'-P energy: -22.427 tors. eta vs tors. theta energy: -39.204 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: 1, replica: 3 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -713.705787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.705787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.119819 (E_RNA) where: Base-Base interactions energy: -509.592 where: short stacking energy: -202.074 Base-Backbone interact. energy: -0.846 local terms energy: -203.681192 where: bonds (distance) C4'-P energy: -35.603 bonds (distance) P-C4' energy: -38.989 flat angles C4'-P-C4' energy: -39.242 flat angles P-C4'-P energy: -24.156 tors. eta vs tors. theta energy: -65.692 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: 2, replica: 7 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -693.173926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.173926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.332756 (E_RNA) where: Base-Base interactions energy: -491.017 where: short stacking energy: -205.821 Base-Backbone interact. energy: -0.014 local terms energy: -202.301289 where: bonds (distance) C4'-P energy: -30.499 bonds (distance) P-C4' energy: -36.448 flat angles C4'-P-C4' energy: -44.214 flat angles P-C4'-P energy: -28.709 tors. eta vs tors. theta energy: -62.432 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -677.032867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.032867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.291908 (E_RNA) where: Base-Base interactions energy: -469.096 where: short stacking energy: -202.006 Base-Backbone interact. energy: -0.050 local terms energy: -208.145216 where: bonds (distance) C4'-P energy: -40.871 bonds (distance) P-C4' energy: -30.506 flat angles C4'-P-C4' energy: -43.183 flat angles P-C4'-P energy: -29.368 tors. eta vs tors. theta energy: -64.217 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: 10 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -668.527989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.527989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.786683 (E_RNA) where: Base-Base interactions energy: -463.141 where: short stacking energy: -193.475 Base-Backbone interact. energy: -0.035 local terms energy: -205.609945 where: bonds (distance) C4'-P energy: -39.034 bonds (distance) P-C4' energy: -33.580 flat angles C4'-P-C4' energy: -42.391 flat angles P-C4'-P energy: -29.401 tors. eta vs tors. theta energy: -61.203 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: 6 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -666.718404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.718404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.860147 (E_RNA) where: Base-Base interactions energy: -467.549 where: short stacking energy: -191.939 Base-Backbone interact. energy: -0.297 local terms energy: -199.013656 where: bonds (distance) C4'-P energy: -36.791 bonds (distance) P-C4' energy: -34.231 flat angles C4'-P-C4' energy: -38.803 flat angles P-C4'-P energy: -33.209 tors. eta vs tors. theta energy: -55.980 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -654.841399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.841399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.557215 (E_RNA) where: Base-Base interactions energy: -459.312 where: short stacking energy: -179.394 Base-Backbone interact. energy: -0.508 local terms energy: -195.737193 where: bonds (distance) C4'-P energy: -36.185 bonds (distance) P-C4' energy: -38.644 flat angles C4'-P-C4' energy: -38.843 flat angles P-C4'-P energy: -23.522 tors. eta vs tors. theta energy: -58.543 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -639.233790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.233790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.326362 (E_RNA) where: Base-Base interactions energy: -451.051 where: short stacking energy: -185.199 Base-Backbone interact. energy: 1.176 local terms energy: -189.451117 where: bonds (distance) C4'-P energy: -39.140 bonds (distance) P-C4' energy: -30.121 flat angles C4'-P-C4' energy: -36.715 flat angles P-C4'-P energy: -28.202 tors. eta vs tors. theta energy: -55.274 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: 8, replica: 8 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -631.550736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.550736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.842721 (E_RNA) where: Base-Base interactions energy: -451.740 where: short stacking energy: -178.747 Base-Backbone interact. energy: 1.030 local terms energy: -181.132151 where: bonds (distance) C4'-P energy: -24.790 bonds (distance) P-C4' energy: -34.732 flat angles C4'-P-C4' energy: -42.289 flat angles P-C4'-P energy: -25.340 tors. eta vs tors. theta energy: -53.982 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: 1 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -569.962101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.962101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.333434 (E_RNA) where: Base-Base interactions energy: -401.893 where: short stacking energy: -159.588 Base-Backbone interact. energy: -0.811 local terms energy: -167.629543 where: bonds (distance) C4'-P energy: -19.580 bonds (distance) P-C4' energy: -34.854 flat angles C4'-P-C4' energy: -32.301 flat angles P-C4'-P energy: -27.444 tors. eta vs tors. theta energy: -53.451 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: 9 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -562.689421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.689421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.992057 (E_RNA) where: Base-Base interactions energy: -397.685 where: short stacking energy: -162.770 Base-Backbone interact. energy: -0.287 local terms energy: -165.019885 where: bonds (distance) C4'-P energy: -32.470 bonds (distance) P-C4' energy: -21.972 flat angles C4'-P-C4' energy: -28.632 flat angles P-C4'-P energy: -28.245 tors. eta vs tors. theta energy: -53.701 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: 1, replica: 7 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -710.259304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.259304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.442357 (E_RNA) where: Base-Base interactions energy: -504.003 where: short stacking energy: -201.577 Base-Backbone interact. energy: -0.282 local terms energy: -206.157257 where: bonds (distance) C4'-P energy: -31.375 bonds (distance) P-C4' energy: -41.721 flat angles C4'-P-C4' energy: -41.984 flat angles P-C4'-P energy: -30.111 tors. eta vs tors. theta energy: -60.967 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: 3 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -688.778247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.778247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.809706 (E_RNA) where: Base-Base interactions energy: -490.494 where: short stacking energy: -200.512 Base-Backbone interact. energy: -0.247 local terms energy: -199.068939 where: bonds (distance) C4'-P energy: -29.803 bonds (distance) P-C4' energy: -35.672 flat angles C4'-P-C4' energy: -42.764 flat angles P-C4'-P energy: -28.607 tors. eta vs tors. theta energy: -62.223 Dist. restrs. and SS energy: 1.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -677.812233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.812233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.099887 (E_RNA) where: Base-Base interactions energy: -480.355 where: short stacking energy: -199.062 Base-Backbone interact. energy: -0.038 local terms energy: -197.707156 where: bonds (distance) C4'-P energy: -33.132 bonds (distance) P-C4' energy: -38.660 flat angles C4'-P-C4' energy: -39.275 flat angles P-C4'-P energy: -25.361 tors. eta vs tors. theta energy: -61.280 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: 4, replica: 4 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -677.263342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.263342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.102757 (E_RNA) where: Base-Base interactions energy: -477.653 where: short stacking energy: -207.534 Base-Backbone interact. energy: -0.074 local terms energy: -200.376065 where: bonds (distance) C4'-P energy: -34.339 bonds (distance) P-C4' energy: -34.473 flat angles C4'-P-C4' energy: -41.517 flat angles P-C4'-P energy: -25.626 tors. eta vs tors. theta energy: -64.422 Dist. restrs. and SS energy: 0.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -652.842121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.842121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.135981 (E_RNA) where: Base-Base interactions energy: -463.633 where: short stacking energy: -191.668 Base-Backbone interact. energy: -0.207 local terms energy: -189.295995 where: bonds (distance) C4'-P energy: -38.251 bonds (distance) P-C4' energy: -21.748 flat angles C4'-P-C4' energy: -40.956 flat angles P-C4'-P energy: -27.617 tors. eta vs tors. theta energy: -60.723 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -632.610117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.610117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.162674 (E_RNA) where: Base-Base interactions energy: -459.380 where: short stacking energy: -178.648 Base-Backbone interact. energy: 0.091 local terms energy: -173.873538 where: bonds (distance) C4'-P energy: -33.154 bonds (distance) P-C4' energy: -31.811 flat angles C4'-P-C4' energy: -34.231 flat angles P-C4'-P energy: -23.698 tors. eta vs tors. theta energy: -50.980 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: 8 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -632.563222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.563222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.008292 (E_RNA) where: Base-Base interactions energy: -453.899 where: short stacking energy: -184.714 Base-Backbone interact. energy: -0.307 local terms energy: -178.801627 where: bonds (distance) C4'-P energy: -28.248 bonds (distance) P-C4' energy: -32.842 flat angles C4'-P-C4' energy: -37.358 flat angles P-C4'-P energy: -25.082 tors. eta vs tors. theta energy: -55.272 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -636.201057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.201057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.740120 (E_RNA) where: Base-Base interactions energy: -452.151 where: short stacking energy: -192.079 Base-Backbone interact. energy: -0.021 local terms energy: -184.567571 where: bonds (distance) C4'-P energy: -34.016 bonds (distance) P-C4' energy: -32.772 flat angles C4'-P-C4' energy: -40.112 flat angles P-C4'-P energy: -20.112 tors. eta vs tors. theta energy: -57.556 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: 9, replica: 9 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -569.132748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.132748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.958073 (E_RNA) where: Base-Base interactions energy: -406.027 where: short stacking energy: -159.062 Base-Backbone interact. energy: -0.361 local terms energy: -163.569294 where: bonds (distance) C4'-P energy: -31.257 bonds (distance) P-C4' energy: -34.097 flat angles C4'-P-C4' energy: -32.437 flat angles P-C4'-P energy: -22.420 tors. eta vs tors. theta energy: -43.359 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: 10, replica: 1 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -570.080739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.080739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.289751 (E_RNA) where: Base-Base interactions energy: -408.432 where: short stacking energy: -166.620 Base-Backbone interact. energy: -0.327 local terms energy: -161.530857 where: bonds (distance) C4'-P energy: -35.700 bonds (distance) P-C4' energy: -29.455 flat angles C4'-P-C4' energy: -27.836 flat angles P-C4'-P energy: -25.002 tors. eta vs tors. theta energy: -43.538 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: 1, replica: 7 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -720.222134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.222134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.484426 (E_RNA) where: Base-Base interactions energy: -510.592 where: short stacking energy: -210.500 Base-Backbone interact. energy: -0.792 local terms energy: -209.100754 where: bonds (distance) C4'-P energy: -38.238 bonds (distance) P-C4' energy: -34.588 flat angles C4'-P-C4' energy: -45.381 flat angles P-C4'-P energy: -30.292 tors. eta vs tors. theta energy: -60.602 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -687.690047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.690047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.324776 (E_RNA) where: Base-Base interactions energy: -490.253 where: short stacking energy: -198.190 Base-Backbone interact. energy: -0.040 local terms energy: -198.032037 where: bonds (distance) C4'-P energy: -38.366 bonds (distance) P-C4' energy: -35.569 flat angles C4'-P-C4' energy: -41.218 flat angles P-C4'-P energy: -27.219 tors. eta vs tors. theta energy: -55.660 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: 3, replica: 3 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -677.214372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.214372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.658346 (E_RNA) where: Base-Base interactions energy: -476.557 where: short stacking energy: -192.481 Base-Backbone interact. energy: -0.578 local terms energy: -200.523667 where: bonds (distance) C4'-P energy: -36.546 bonds (distance) P-C4' energy: -35.117 flat angles C4'-P-C4' energy: -41.744 flat angles P-C4'-P energy: -26.464 tors. eta vs tors. theta energy: -60.652 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -667.041480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.041480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.462724 (E_RNA) where: Base-Base interactions energy: -468.490 where: short stacking energy: -189.864 Base-Backbone interact. energy: -0.168 local terms energy: -198.805022 where: bonds (distance) C4'-P energy: -37.529 bonds (distance) P-C4' energy: -32.696 flat angles C4'-P-C4' energy: -41.707 flat angles P-C4'-P energy: -30.002 tors. eta vs tors. theta energy: -56.871 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -679.062812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.062812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.342359 (E_RNA) where: Base-Base interactions energy: -481.270 where: short stacking energy: -184.348 Base-Backbone interact. energy: -0.081 local terms energy: -197.991481 where: bonds (distance) C4'-P energy: -40.209 bonds (distance) P-C4' energy: -37.399 flat angles C4'-P-C4' energy: -39.305 flat angles P-C4'-P energy: -22.179 tors. eta vs tors. theta energy: -58.899 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: 6, replica: 8 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -655.101400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.101400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.758081 (E_RNA) where: Base-Base interactions energy: -459.394 where: short stacking energy: -184.356 Base-Backbone interact. energy: -0.174 local terms energy: -196.190574 where: bonds (distance) C4'-P energy: -39.976 bonds (distance) P-C4' energy: -31.736 flat angles C4'-P-C4' energy: -35.867 flat angles P-C4'-P energy: -25.984 tors. eta vs tors. theta energy: -62.628 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: 7, replica: 2 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -635.152546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.152546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.581413 (E_RNA) where: Base-Base interactions energy: -450.107 where: short stacking energy: -175.203 Base-Backbone interact. energy: -1.041 local terms energy: -184.433432 where: bonds (distance) C4'-P energy: -32.085 bonds (distance) P-C4' energy: -35.874 flat angles C4'-P-C4' energy: -31.918 flat angles P-C4'-P energy: -26.961 tors. eta vs tors. theta energy: -57.596 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: 397 Temperature: 1.250000 Total energy: -624.260220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.260220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.745107 (E_RNA) where: Base-Base interactions energy: -447.690 where: short stacking energy: -183.774 Base-Backbone interact. energy: -0.111 local terms energy: -176.943871 where: bonds (distance) C4'-P energy: -26.906 bonds (distance) P-C4' energy: -38.860 flat angles C4'-P-C4' energy: -34.883 flat angles P-C4'-P energy: -19.961 tors. eta vs tors. theta energy: -56.334 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: 397 Temperature: 1.300000 Total energy: -570.539428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.539428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.004372 (E_RNA) where: Base-Base interactions energy: -413.141 where: short stacking energy: -165.513 Base-Backbone interact. energy: -0.281 local terms energy: -157.581961 where: bonds (distance) C4'-P energy: -22.167 bonds (distance) P-C4' energy: -32.182 flat angles C4'-P-C4' energy: -32.584 flat angles P-C4'-P energy: -24.077 tors. eta vs tors. theta energy: -46.573 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -573.929418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.929418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.921468 (E_RNA) where: Base-Base interactions energy: -417.884 where: short stacking energy: -165.107 Base-Backbone interact. energy: -0.306 local terms energy: -156.731605 where: bonds (distance) C4'-P energy: -32.736 bonds (distance) P-C4' energy: -35.198 flat angles C4'-P-C4' energy: -24.728 flat angles P-C4'-P energy: -14.092 tors. eta vs tors. theta energy: -49.976 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: 1, replica: 10 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -702.504962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.504962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.611555 (E_RNA) where: Base-Base interactions energy: -487.665 where: short stacking energy: -199.200 Base-Backbone interact. energy: -0.107 local terms energy: -214.839185 where: bonds (distance) C4'-P energy: -43.165 bonds (distance) P-C4' energy: -35.726 flat angles C4'-P-C4' energy: -44.174 flat angles P-C4'-P energy: -25.871 tors. eta vs tors. theta energy: -65.904 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: 7 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -704.850581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.850581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.579914 (E_RNA) where: Base-Base interactions energy: -493.335 where: short stacking energy: -204.990 Base-Backbone interact. energy: -0.408 local terms energy: -211.837492 where: bonds (distance) C4'-P energy: -40.238 bonds (distance) P-C4' energy: -41.087 flat angles C4'-P-C4' energy: -42.122 flat angles P-C4'-P energy: -24.604 tors. eta vs tors. theta energy: -63.788 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: 6 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -694.910418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.910418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.728508 (E_RNA) where: Base-Base interactions energy: -476.977 where: short stacking energy: -189.027 Base-Backbone interact. energy: 0.323 local terms energy: -219.074584 where: bonds (distance) C4'-P energy: -40.273 bonds (distance) P-C4' energy: -40.958 flat angles C4'-P-C4' energy: -41.501 flat angles P-C4'-P energy: -33.125 tors. eta vs tors. theta energy: -63.218 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: 4, replica: 3 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -669.095905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.095905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.074954 (E_RNA) where: Base-Base interactions energy: -465.835 where: short stacking energy: -188.397 Base-Backbone interact. energy: -0.573 local terms energy: -204.667334 where: bonds (distance) C4'-P energy: -38.060 bonds (distance) P-C4' energy: -41.018 flat angles C4'-P-C4' energy: -39.826 flat angles P-C4'-P energy: -21.899 tors. eta vs tors. theta energy: -63.864 Dist. restrs. and SS energy: 1.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -657.596453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.596453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.874192 (E_RNA) where: Base-Base interactions energy: -467.222 where: short stacking energy: -189.494 Base-Backbone interact. energy: -0.341 local terms energy: -190.312058 where: bonds (distance) C4'-P energy: -35.535 bonds (distance) P-C4' energy: -29.889 flat angles C4'-P-C4' energy: -41.749 flat angles P-C4'-P energy: -26.267 tors. eta vs tors. theta energy: -56.872 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: 8 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -639.345504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.345504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.991662 (E_RNA) where: Base-Base interactions energy: -454.605 where: short stacking energy: -184.334 Base-Backbone interact. energy: -0.206 local terms energy: -185.180834 where: bonds (distance) C4'-P energy: -32.265 bonds (distance) P-C4' energy: -37.268 flat angles C4'-P-C4' energy: -33.309 flat angles P-C4'-P energy: -24.740 tors. eta vs tors. theta energy: -57.600 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: 7, replica: 5 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -632.137060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.137060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.630521 (E_RNA) where: Base-Base interactions energy: -452.724 where: short stacking energy: -182.090 Base-Backbone interact. energy: -0.233 local terms energy: -179.673937 where: bonds (distance) C4'-P energy: -29.248 bonds (distance) P-C4' energy: -29.887 flat angles C4'-P-C4' energy: -38.872 flat angles P-C4'-P energy: -27.311 tors. eta vs tors. theta energy: -54.355 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: 8, replica: 2 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -608.122687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.122687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.425386 (E_RNA) where: Base-Base interactions energy: -430.716 where: short stacking energy: -168.335 Base-Backbone interact. energy: 0.341 local terms energy: -178.050346 where: bonds (distance) C4'-P energy: -31.710 bonds (distance) P-C4' energy: -34.352 flat angles C4'-P-C4' energy: -40.723 flat angles P-C4'-P energy: -20.406 tors. eta vs tors. theta energy: -50.860 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: 9, replica: 9 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -579.279017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.279017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.111653 (E_RNA) where: Base-Base interactions energy: -405.267 where: short stacking energy: -163.527 Base-Backbone interact. energy: 0.021 local terms energy: -174.865458 where: bonds (distance) C4'-P energy: -29.772 bonds (distance) P-C4' energy: -29.075 flat angles C4'-P-C4' energy: -35.728 flat angles P-C4'-P energy: -28.313 tors. eta vs tors. theta energy: -51.978 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: 1 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -584.190047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.190047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.724332 (E_RNA) where: Base-Base interactions energy: -417.880 where: short stacking energy: -162.720 Base-Backbone interact. energy: -0.153 local terms energy: -166.691790 where: bonds (distance) C4'-P energy: -27.071 bonds (distance) P-C4' energy: -33.129 flat angles C4'-P-C4' energy: -27.954 flat angles P-C4'-P energy: -26.356 tors. eta vs tors. theta energy: -52.182 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: 1, replica: 10 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -710.106266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.106266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.750992 (E_RNA) where: Base-Base interactions energy: -499.339 where: short stacking energy: -202.321 Base-Backbone interact. energy: -0.260 local terms energy: -211.152131 where: bonds (distance) C4'-P energy: -40.058 bonds (distance) P-C4' energy: -43.247 flat angles C4'-P-C4' energy: -42.502 flat angles P-C4'-P energy: -24.587 tors. eta vs tors. theta energy: -60.759 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -695.628003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.628003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.216934 (E_RNA) where: Base-Base interactions energy: -485.884 where: short stacking energy: -193.021 Base-Backbone interact. energy: -1.260 local terms energy: -209.072760 where: bonds (distance) C4'-P energy: -37.310 bonds (distance) P-C4' energy: -44.535 flat angles C4'-P-C4' energy: -43.050 flat angles P-C4'-P energy: -23.662 tors. eta vs tors. theta energy: -60.516 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -683.806814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.806814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.129187 (E_RNA) where: Base-Base interactions energy: -473.385 where: short stacking energy: -195.623 Base-Backbone interact. energy: -0.061 local terms energy: -210.683389 where: bonds (distance) C4'-P energy: -40.472 bonds (distance) P-C4' energy: -38.503 flat angles C4'-P-C4' energy: -41.027 flat angles P-C4'-P energy: -33.195 tors. eta vs tors. theta energy: -57.486 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: 4 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -661.927309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.927309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.984489 (E_RNA) where: Base-Base interactions energy: -462.265 where: short stacking energy: -198.937 Base-Backbone interact. energy: -0.027 local terms energy: -199.691603 where: bonds (distance) C4'-P energy: -33.534 bonds (distance) P-C4' energy: -33.217 flat angles C4'-P-C4' energy: -41.449 flat angles P-C4'-P energy: -27.068 tors. eta vs tors. theta energy: -64.423 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: 3 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -656.424812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.424812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.007110 (E_RNA) where: Base-Base interactions energy: -465.054 where: short stacking energy: -197.611 Base-Backbone interact. energy: -0.084 local terms energy: -191.868790 where: bonds (distance) C4'-P energy: -37.075 bonds (distance) P-C4' energy: -28.790 flat angles C4'-P-C4' energy: -40.889 flat angles P-C4'-P energy: -23.724 tors. eta vs tors. theta energy: -61.391 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: 399 Temperature: 1.150000 Total energy: -639.423103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.423103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.231053 (E_RNA) where: Base-Base interactions energy: -448.954 where: short stacking energy: -187.742 Base-Backbone interact. energy: 0.003 local terms energy: -191.279480 where: bonds (distance) C4'-P energy: -30.976 bonds (distance) P-C4' energy: -38.209 flat angles C4'-P-C4' energy: -31.565 flat angles P-C4'-P energy: -33.373 tors. eta vs tors. theta energy: -57.156 Dist. restrs. and SS energy: 0.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -638.024013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.024013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.970505 (E_RNA) where: Base-Base interactions energy: -447.971 where: short stacking energy: -180.096 Base-Backbone interact. energy: -0.034 local terms energy: -190.965527 where: bonds (distance) C4'-P energy: -36.294 bonds (distance) P-C4' energy: -30.306 flat angles C4'-P-C4' energy: -41.477 flat angles P-C4'-P energy: -26.418 tors. eta vs tors. theta energy: -56.471 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: 8, replica: 9 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -562.336829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.336829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.395055 (E_RNA) where: Base-Base interactions energy: -401.419 where: short stacking energy: -164.341 Base-Backbone interact. energy: -0.468 local terms energy: -160.508580 where: bonds (distance) C4'-P energy: -21.188 bonds (distance) P-C4' energy: -29.986 flat angles C4'-P-C4' energy: -35.430 flat angles P-C4'-P energy: -29.853 tors. eta vs tors. theta energy: -44.051 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: 9, replica: 2 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -614.140610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.140610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.562660 (E_RNA) where: Base-Base interactions energy: -447.808 where: short stacking energy: -172.883 Base-Backbone interact. energy: -0.319 local terms energy: -166.435799 where: bonds (distance) C4'-P energy: -18.134 bonds (distance) P-C4' energy: -32.597 flat angles C4'-P-C4' energy: -36.785 flat angles P-C4'-P energy: -28.008 tors. eta vs tors. theta energy: -50.911 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -557.853467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.853467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.920987 (E_RNA) where: Base-Base interactions energy: -384.395 where: short stacking energy: -147.465 Base-Backbone interact. energy: -0.247 local terms energy: -174.278973 where: bonds (distance) C4'-P energy: -30.335 bonds (distance) P-C4' energy: -31.715 flat angles C4'-P-C4' energy: -40.186 flat angles P-C4'-P energy: -33.672 tors. eta vs tors. theta energy: -38.371 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: 1, replica: 10 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -706.131419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.131419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.510131 (E_RNA) where: Base-Base interactions energy: -495.445 where: short stacking energy: -196.226 Base-Backbone interact. energy: -0.178 local terms energy: -210.886676 where: bonds (distance) C4'-P energy: -37.761 bonds (distance) P-C4' energy: -36.679 flat angles C4'-P-C4' energy: -44.868 flat angles P-C4'-P energy: -27.923 tors. eta vs tors. theta energy: -63.655 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: 2, replica: 7 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -692.802735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.802735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.239579 (E_RNA) where: Base-Base interactions energy: -487.936 where: short stacking energy: -209.794 Base-Backbone interact. energy: 1.139 local terms energy: -206.443061 where: bonds (distance) C4'-P energy: -33.787 bonds (distance) P-C4' energy: -35.615 flat angles C4'-P-C4' energy: -42.043 flat angles P-C4'-P energy: -33.174 tors. eta vs tors. theta energy: -61.825 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: 6 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -693.817918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.817918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.232372 (E_RNA) where: Base-Base interactions energy: -486.004 where: short stacking energy: -201.496 Base-Backbone interact. energy: -0.032 local terms energy: -208.196763 where: bonds (distance) C4'-P energy: -36.708 bonds (distance) P-C4' energy: -38.325 flat angles C4'-P-C4' energy: -41.257 flat angles P-C4'-P energy: -26.673 tors. eta vs tors. theta energy: -65.233 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -659.606757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.606757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.966623 (E_RNA) where: Base-Base interactions energy: -460.904 where: short stacking energy: -183.565 Base-Backbone interact. energy: -0.552 local terms energy: -198.510427 where: bonds (distance) C4'-P energy: -39.107 bonds (distance) P-C4' energy: -32.886 flat angles C4'-P-C4' energy: -45.573 flat angles P-C4'-P energy: -26.597 tors. eta vs tors. theta energy: -54.348 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: 5 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -680.008841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.008841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.311697 (E_RNA) where: Base-Base interactions energy: -475.326 where: short stacking energy: -200.880 Base-Backbone interact. energy: -0.357 local terms energy: -204.628363 where: bonds (distance) C4'-P energy: -31.432 bonds (distance) P-C4' energy: -35.838 flat angles C4'-P-C4' energy: -41.985 flat angles P-C4'-P energy: -31.578 tors. eta vs tors. theta energy: -63.796 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: 6, replica: 3 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -654.871399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.871399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.781642 (E_RNA) where: Base-Base interactions energy: -457.810 where: short stacking energy: -186.805 Base-Backbone interact. energy: 0.347 local terms energy: -198.318652 where: bonds (distance) C4'-P energy: -31.319 bonds (distance) P-C4' energy: -36.420 flat angles C4'-P-C4' energy: -40.883 flat angles P-C4'-P energy: -28.791 tors. eta vs tors. theta energy: -60.907 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: 7, replica: 8 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -639.209114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.209114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.301011 (E_RNA) where: Base-Base interactions energy: -460.650 where: short stacking energy: -190.791 Base-Backbone interact. energy: 0.602 local terms energy: -179.252125 where: bonds (distance) C4'-P energy: -34.020 bonds (distance) P-C4' energy: -34.423 flat angles C4'-P-C4' energy: -34.999 flat angles P-C4'-P energy: -20.329 tors. eta vs tors. theta energy: -55.481 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -570.387616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.387616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.742134 (E_RNA) where: Base-Base interactions energy: -392.208 where: short stacking energy: -153.957 Base-Backbone interact. energy: -0.301 local terms energy: -179.233506 where: bonds (distance) C4'-P energy: -30.515 bonds (distance) P-C4' energy: -31.518 flat angles C4'-P-C4' energy: -42.302 flat angles P-C4'-P energy: -29.717 tors. eta vs tors. theta energy: -45.181 Dist. restrs. and SS energy: 1.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -598.910819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.910819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.123685 (E_RNA) where: Base-Base interactions energy: -431.328 where: short stacking energy: -174.702 Base-Backbone interact. energy: -0.023 local terms energy: -167.773083 where: bonds (distance) C4'-P energy: -24.212 bonds (distance) P-C4' energy: -38.586 flat angles C4'-P-C4' energy: -35.194 flat angles P-C4'-P energy: -18.172 tors. eta vs tors. theta energy: -51.609 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -592.713814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.713814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.007199 (E_RNA) where: Base-Base interactions energy: -430.013 where: short stacking energy: -161.989 Base-Backbone interact. energy: -1.343 local terms energy: -161.651152 where: bonds (distance) C4'-P energy: -29.155 bonds (distance) P-C4' energy: -29.206 flat angles C4'-P-C4' energy: -29.451 flat angles P-C4'-P energy: -28.433 tors. eta vs tors. theta energy: -45.406 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: 1, replica: 10 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -696.709602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.709602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.843493 (E_RNA) where: Base-Base interactions energy: -488.493 where: short stacking energy: -204.148 Base-Backbone interact. energy: -0.145 local terms energy: -208.205490 where: bonds (distance) C4'-P energy: -32.054 bonds (distance) P-C4' energy: -41.585 flat angles C4'-P-C4' energy: -43.446 flat angles P-C4'-P energy: -30.071 tors. eta vs tors. theta energy: -61.050 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: 7 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -696.853105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.853105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.212596 (E_RNA) where: Base-Base interactions energy: -495.414 where: short stacking energy: -201.726 Base-Backbone interact. energy: 0.224 local terms energy: -202.022927 where: bonds (distance) C4'-P energy: -35.250 bonds (distance) P-C4' energy: -35.960 flat angles C4'-P-C4' energy: -39.704 flat angles P-C4'-P energy: -30.760 tors. eta vs tors. theta energy: -60.349 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: 3, replica: 6 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -678.197802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.197802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.310027 (E_RNA) where: Base-Base interactions energy: -467.815 where: short stacking energy: -181.032 Base-Backbone interact. energy: 0.699 local terms energy: -211.194700 where: bonds (distance) C4'-P energy: -36.330 bonds (distance) P-C4' energy: -36.522 flat angles C4'-P-C4' energy: -46.543 flat angles P-C4'-P energy: -31.715 tors. eta vs tors. theta energy: -60.085 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: 4, replica: 5 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -657.236314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.236314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.515191 (E_RNA) where: Base-Base interactions energy: -461.738 where: short stacking energy: -193.168 Base-Backbone interact. energy: -0.063 local terms energy: -195.713978 where: bonds (distance) C4'-P energy: -36.977 bonds (distance) P-C4' energy: -39.572 flat angles C4'-P-C4' energy: -36.965 flat angles P-C4'-P energy: -23.024 tors. eta vs tors. theta energy: -59.175 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: 4 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -651.675999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.675999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.835655 (E_RNA) where: Base-Base interactions energy: -456.719 where: short stacking energy: -193.200 Base-Backbone interact. energy: -0.020 local terms energy: -196.097039 where: bonds (distance) C4'-P energy: -33.625 bonds (distance) P-C4' energy: -33.625 flat angles C4'-P-C4' energy: -41.154 flat angles P-C4'-P energy: -28.109 tors. eta vs tors. theta energy: -59.584 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: 8 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -651.592799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.592799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.290957 (E_RNA) where: Base-Base interactions energy: -457.243 where: short stacking energy: -196.840 Base-Backbone interact. energy: -0.067 local terms energy: -194.981132 where: bonds (distance) C4'-P energy: -26.201 bonds (distance) P-C4' energy: -27.379 flat angles C4'-P-C4' energy: -42.498 flat angles P-C4'-P energy: -32.848 tors. eta vs tors. theta energy: -66.056 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -633.368904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.368904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.826575 (E_RNA) where: Base-Base interactions energy: -457.750 where: short stacking energy: -182.057 Base-Backbone interact. energy: 1.100 local terms energy: -177.176201 where: bonds (distance) C4'-P energy: -25.680 bonds (distance) P-C4' energy: -36.232 flat angles C4'-P-C4' energy: -33.807 flat angles P-C4'-P energy: -21.342 tors. eta vs tors. theta energy: -60.116 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -586.077656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.077656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.672335 (E_RNA) where: Base-Base interactions energy: -416.363 where: short stacking energy: -163.228 Base-Backbone interact. energy: -0.077 local terms energy: -171.233114 where: bonds (distance) C4'-P energy: -26.821 bonds (distance) P-C4' energy: -31.051 flat angles C4'-P-C4' energy: -41.140 flat angles P-C4'-P energy: -22.428 tors. eta vs tors. theta energy: -49.793 Dist. restrs. and SS energy: 1.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -572.218339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.218339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.707819 (E_RNA) where: Base-Base interactions energy: -408.959 where: short stacking energy: -158.539 Base-Backbone interact. energy: -0.242 local terms energy: -163.506645 where: bonds (distance) C4'-P energy: -27.370 bonds (distance) P-C4' energy: -34.607 flat angles C4'-P-C4' energy: -33.618 flat angles P-C4'-P energy: -22.831 tors. eta vs tors. theta energy: -45.080 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -577.331870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.331870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.926295 (E_RNA) where: Base-Base interactions energy: -418.953 where: short stacking energy: -174.003 Base-Backbone interact. energy: -0.159 local terms energy: -158.814471 where: bonds (distance) C4'-P energy: -28.989 bonds (distance) P-C4' energy: -20.113 flat angles C4'-P-C4' energy: -35.801 flat angles P-C4'-P energy: -21.221 tors. eta vs tors. theta energy: -52.690 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: 10 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -696.660853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.660853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.808419 (E_RNA) where: Base-Base interactions energy: -493.619 where: short stacking energy: -207.793 Base-Backbone interact. energy: -0.260 local terms energy: -202.929383 where: bonds (distance) C4'-P energy: -34.208 bonds (distance) P-C4' energy: -37.218 flat angles C4'-P-C4' energy: -43.628 flat angles P-C4'-P energy: -25.453 tors. eta vs tors. theta energy: -62.421 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -695.683241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.683241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.955080 (E_RNA) where: Base-Base interactions energy: -488.694 where: short stacking energy: -186.021 Base-Backbone interact. energy: -0.217 local terms energy: -207.044291 where: bonds (distance) C4'-P energy: -40.094 bonds (distance) P-C4' energy: -34.345 flat angles C4'-P-C4' energy: -42.978 flat angles P-C4'-P energy: -31.867 tors. eta vs tors. theta energy: -57.761 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: 5 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -668.665658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.665658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.763120 (E_RNA) where: Base-Base interactions energy: -468.273 where: short stacking energy: -195.823 Base-Backbone interact. energy: -0.107 local terms energy: -201.383111 where: bonds (distance) C4'-P energy: -32.752 bonds (distance) P-C4' energy: -34.082 flat angles C4'-P-C4' energy: -39.699 flat angles P-C4'-P energy: -33.671 tors. eta vs tors. theta energy: -61.179 Dist. restrs. and SS energy: 1.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -671.395619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.395619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.506523 (E_RNA) where: Base-Base interactions energy: -478.085 where: short stacking energy: -192.070 Base-Backbone interact. energy: -0.300 local terms energy: -193.121279 where: bonds (distance) C4'-P energy: -24.341 bonds (distance) P-C4' energy: -37.181 flat angles C4'-P-C4' energy: -43.597 flat angles P-C4'-P energy: -28.702 tors. eta vs tors. theta energy: -59.300 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: 5, replica: 8 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -673.988835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.988835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.479882 (E_RNA) where: Base-Base interactions energy: -468.744 where: short stacking energy: -193.658 Base-Backbone interact. energy: -0.256 local terms energy: -205.480454 where: bonds (distance) C4'-P energy: -37.788 bonds (distance) P-C4' energy: -28.595 flat angles C4'-P-C4' energy: -44.148 flat angles P-C4'-P energy: -29.170 tors. eta vs tors. theta energy: -65.779 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: 4 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -643.013405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.013405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.939380 (E_RNA) where: Base-Base interactions energy: -455.659 where: short stacking energy: -197.333 Base-Backbone interact. energy: 0.730 local terms energy: -190.010734 where: bonds (distance) C4'-P energy: -24.613 bonds (distance) P-C4' energy: -36.319 flat angles C4'-P-C4' energy: -41.352 flat angles P-C4'-P energy: -25.129 tors. eta vs tors. theta energy: -62.597 Dist. restrs. and SS energy: 1.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -626.730842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.730842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.507211 (E_RNA) where: Base-Base interactions energy: -460.414 where: short stacking energy: -185.802 Base-Backbone interact. energy: -0.248 local terms energy: -167.845541 where: bonds (distance) C4'-P energy: -31.644 bonds (distance) P-C4' energy: -24.656 flat angles C4'-P-C4' energy: -38.546 flat angles P-C4'-P energy: -21.734 tors. eta vs tors. theta energy: -51.266 Dist. restrs. and SS energy: 1.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -598.203879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.203879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.340719 (E_RNA) where: Base-Base interactions energy: -419.873 where: short stacking energy: -169.451 Base-Backbone interact. energy: -0.380 local terms energy: -178.088485 where: bonds (distance) C4'-P energy: -33.553 bonds (distance) P-C4' energy: -32.879 flat angles C4'-P-C4' energy: -34.310 flat angles P-C4'-P energy: -25.107 tors. eta vs tors. theta energy: -52.241 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: 9, replica: 1 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -574.367321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.367321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.267443 (E_RNA) where: Base-Base interactions energy: -412.152 where: short stacking energy: -159.185 Base-Backbone interact. energy: -0.375 local terms energy: -162.740007 where: bonds (distance) C4'-P energy: -25.783 bonds (distance) P-C4' energy: -21.345 flat angles C4'-P-C4' energy: -32.963 flat angles P-C4'-P energy: -28.608 tors. eta vs tors. theta energy: -54.041 Dist. restrs. and SS energy: 0.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -590.582815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.582815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.964309 (E_RNA) where: Base-Base interactions energy: -426.178 where: short stacking energy: -172.491 Base-Backbone interact. energy: -0.146 local terms energy: -164.641150 where: bonds (distance) C4'-P energy: -21.809 bonds (distance) P-C4' energy: -32.318 flat angles C4'-P-C4' energy: -35.631 flat angles P-C4'-P energy: -26.739 tors. eta vs tors. theta energy: -48.144 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -707.069105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.069105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.360378 (E_RNA) where: Base-Base interactions energy: -502.925 where: short stacking energy: -212.243 Base-Backbone interact. energy: -0.016 local terms energy: -204.419154 where: bonds (distance) C4'-P energy: -36.336 bonds (distance) P-C4' energy: -40.083 flat angles C4'-P-C4' energy: -43.554 flat angles P-C4'-P energy: -21.827 tors. eta vs tors. theta energy: -62.619 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -694.973109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.973109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.089692 (E_RNA) where: Base-Base interactions energy: -481.002 where: short stacking energy: -202.012 Base-Backbone interact. energy: -0.077 local terms energy: -214.010856 where: bonds (distance) C4'-P energy: -36.250 bonds (distance) P-C4' energy: -39.096 flat angles C4'-P-C4' energy: -44.077 flat angles P-C4'-P energy: -32.886 tors. eta vs tors. theta energy: -61.702 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: 5 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -679.741251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.741251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.921104 (E_RNA) where: Base-Base interactions energy: -471.165 where: short stacking energy: -202.778 Base-Backbone interact. energy: -0.094 local terms energy: -208.661602 where: bonds (distance) C4'-P energy: -34.761 bonds (distance) P-C4' energy: -40.146 flat angles C4'-P-C4' energy: -39.539 flat angles P-C4'-P energy: -31.648 tors. eta vs tors. theta energy: -62.567 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: 4, replica: 6 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -671.605986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.605986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.081874 (E_RNA) where: Base-Base interactions energy: -479.611 where: short stacking energy: -197.026 Base-Backbone interact. energy: -0.018 local terms energy: -192.452683 where: bonds (distance) C4'-P energy: -34.715 bonds (distance) P-C4' energy: -32.942 flat angles C4'-P-C4' energy: -42.751 flat angles P-C4'-P energy: -18.601 tors. eta vs tors. theta energy: -63.443 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: 5, replica: 8 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -667.249845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.249845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.531968 (E_RNA) where: Base-Base interactions energy: -469.742 where: short stacking energy: -190.474 Base-Backbone interact. energy: -0.062 local terms energy: -197.728458 where: bonds (distance) C4'-P energy: -35.243 bonds (distance) P-C4' energy: -35.902 flat angles C4'-P-C4' energy: -42.045 flat angles P-C4'-P energy: -21.453 tors. eta vs tors. theta energy: -63.085 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -648.455806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.455806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.846929 (E_RNA) where: Base-Base interactions energy: -447.581 where: short stacking energy: -180.030 Base-Backbone interact. energy: -0.045 local terms energy: -201.221051 where: bonds (distance) C4'-P energy: -34.261 bonds (distance) P-C4' energy: -34.984 flat angles C4'-P-C4' energy: -37.345 flat angles P-C4'-P energy: -33.929 tors. eta vs tors. theta energy: -60.703 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -621.998201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.998201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.060532 (E_RNA) where: Base-Base interactions energy: -430.769 where: short stacking energy: -181.561 Base-Backbone interact. energy: -0.346 local terms energy: -192.945358 where: bonds (distance) C4'-P energy: -37.877 bonds (distance) P-C4' energy: -31.227 flat angles C4'-P-C4' energy: -42.298 flat angles P-C4'-P energy: -26.964 tors. eta vs tors. theta energy: -54.580 Dist. restrs. and SS energy: 2.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -577.921694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.921694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.319058 (E_RNA) where: Base-Base interactions energy: -408.692 where: short stacking energy: -163.881 Base-Backbone interact. energy: 0.502 local terms energy: -170.129215 where: bonds (distance) C4'-P energy: -34.391 bonds (distance) P-C4' energy: -33.249 flat angles C4'-P-C4' energy: -33.713 flat angles P-C4'-P energy: -24.785 tors. eta vs tors. theta energy: -43.992 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: 9, replica: 3 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -597.649561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.649561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.658407 (E_RNA) where: Base-Base interactions energy: -412.023 where: short stacking energy: -168.583 Base-Backbone interact. energy: -0.113 local terms energy: -186.522653 where: bonds (distance) C4'-P energy: -39.667 bonds (distance) P-C4' energy: -32.568 flat angles C4'-P-C4' energy: -38.960 flat angles P-C4'-P energy: -17.998 tors. eta vs tors. theta energy: -57.330 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: 10, replica: 9 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -583.181664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.181664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.791018 (E_RNA) where: Base-Base interactions energy: -405.384 where: short stacking energy: -163.412 Base-Backbone interact. energy: -1.111 local terms energy: -177.295204 where: bonds (distance) C4'-P energy: -33.979 bonds (distance) P-C4' energy: -27.988 flat angles C4'-P-C4' energy: -36.888 flat angles P-C4'-P energy: -25.653 tors. eta vs tors. theta energy: -52.787 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: 404 Temperature: 0.900000 Total energy: -693.095613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.095613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.413018 (E_RNA) where: Base-Base interactions energy: -493.496 where: short stacking energy: -203.310 Base-Backbone interact. energy: -0.090 local terms energy: -199.826283 where: bonds (distance) C4'-P energy: -36.049 bonds (distance) P-C4' energy: -37.324 flat angles C4'-P-C4' energy: -45.508 flat angles P-C4'-P energy: -25.041 tors. eta vs tors. theta energy: -55.905 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: 10 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -695.705512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.705512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.103647 (E_RNA) where: Base-Base interactions energy: -496.838 where: short stacking energy: -203.241 Base-Backbone interact. energy: -0.280 local terms energy: -198.985410 where: bonds (distance) C4'-P energy: -36.670 bonds (distance) P-C4' energy: -28.675 flat angles C4'-P-C4' energy: -45.925 flat angles P-C4'-P energy: -25.248 tors. eta vs tors. theta energy: -62.467 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: 3, replica: 6 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -679.690172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.690172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.334654 (E_RNA) where: Base-Base interactions energy: -469.303 where: short stacking energy: -199.080 Base-Backbone interact. energy: 2.170 local terms energy: -213.201921 where: bonds (distance) C4'-P energy: -35.631 bonds (distance) P-C4' energy: -36.920 flat angles C4'-P-C4' energy: -44.807 flat angles P-C4'-P energy: -31.828 tors. eta vs tors. theta energy: -64.016 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -656.742867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.742867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.274422 (E_RNA) where: Base-Base interactions energy: -456.876 where: short stacking energy: -182.094 Base-Backbone interact. energy: -0.501 local terms energy: -199.897146 where: bonds (distance) C4'-P energy: -36.929 bonds (distance) P-C4' energy: -33.528 flat angles C4'-P-C4' energy: -42.028 flat angles P-C4'-P energy: -27.301 tors. eta vs tors. theta energy: -60.110 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -665.357366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.357366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.599395 (E_RNA) where: Base-Base interactions energy: -464.119 where: short stacking energy: -199.255 Base-Backbone interact. energy: -0.525 local terms energy: -200.954966 where: bonds (distance) C4'-P energy: -33.391 bonds (distance) P-C4' energy: -39.630 flat angles C4'-P-C4' energy: -39.595 flat angles P-C4'-P energy: -24.498 tors. eta vs tors. theta energy: -63.841 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: 6, replica: 8 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -650.212743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.212743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.424284 (E_RNA) where: Base-Base interactions energy: -456.378 where: short stacking energy: -190.640 Base-Backbone interact. energy: -0.104 local terms energy: -193.941990 where: bonds (distance) C4'-P energy: -38.023 bonds (distance) P-C4' energy: -27.519 flat angles C4'-P-C4' energy: -42.384 flat angles P-C4'-P energy: -25.595 tors. eta vs tors. theta energy: -60.421 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: 1 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -598.814194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.814194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.507460 (E_RNA) where: Base-Base interactions energy: -419.367 where: short stacking energy: -176.226 Base-Backbone interact. energy: -0.059 local terms energy: -180.081680 where: bonds (distance) C4'-P energy: -28.430 bonds (distance) P-C4' energy: -34.972 flat angles C4'-P-C4' energy: -36.755 flat angles P-C4'-P energy: -27.337 tors. eta vs tors. theta energy: -52.587 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: 2 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -610.174377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.174377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.519052 (E_RNA) where: Base-Base interactions energy: -426.971 where: short stacking energy: -167.563 Base-Backbone interact. energy: -0.351 local terms energy: -183.197145 where: bonds (distance) C4'-P energy: -32.653 bonds (distance) P-C4' energy: -25.717 flat angles C4'-P-C4' energy: -41.747 flat angles P-C4'-P energy: -27.030 tors. eta vs tors. theta energy: -56.050 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: 9, replica: 9 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -588.643257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.643257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.128476 (E_RNA) where: Base-Base interactions energy: -426.965 where: short stacking energy: -184.678 Base-Backbone interact. energy: 3.027 local terms energy: -165.191005 where: bonds (distance) C4'-P energy: -27.912 bonds (distance) P-C4' energy: -27.905 flat angles C4'-P-C4' energy: -27.510 flat angles P-C4'-P energy: -21.367 tors. eta vs tors. theta energy: -60.497 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: 10, replica: 3 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -592.401770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.401770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.600839 (E_RNA) where: Base-Base interactions energy: -419.250 where: short stacking energy: -169.740 Base-Backbone interact. energy: 0.051 local terms energy: -173.401103 where: bonds (distance) C4'-P energy: -36.938 bonds (distance) P-C4' energy: -31.308 flat angles C4'-P-C4' energy: -31.613 flat angles P-C4'-P energy: -26.439 tors. eta vs tors. theta energy: -47.103 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: 1, replica: 7 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -701.056949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.056949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.343286 (E_RNA) where: Base-Base interactions energy: -495.382 where: short stacking energy: -212.845 Base-Backbone interact. energy: 0.117 local terms energy: -206.078483 where: bonds (distance) C4'-P energy: -33.185 bonds (distance) P-C4' energy: -31.752 flat angles C4'-P-C4' energy: -44.715 flat angles P-C4'-P energy: -31.644 tors. eta vs tors. theta energy: -64.782 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: 6 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -690.502117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.502117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.061342 (E_RNA) where: Base-Base interactions energy: -479.777 where: short stacking energy: -204.486 Base-Backbone interact. energy: -0.133 local terms energy: -211.150784 where: bonds (distance) C4'-P energy: -37.058 bonds (distance) P-C4' energy: -37.747 flat angles C4'-P-C4' energy: -42.474 flat angles P-C4'-P energy: -29.428 tors. eta vs tors. theta energy: -64.444 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: 3, replica: 10 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -681.395656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.395656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.147615 (E_RNA) where: Base-Base interactions energy: -469.308 where: short stacking energy: -198.450 Base-Backbone interact. energy: -0.414 local terms energy: -212.425218 where: bonds (distance) C4'-P energy: -40.321 bonds (distance) P-C4' energy: -38.431 flat angles C4'-P-C4' energy: -40.051 flat angles P-C4'-P energy: -30.492 tors. eta vs tors. theta energy: -63.130 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: 4, replica: 5 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -666.410201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.410201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.737945 (E_RNA) where: Base-Base interactions energy: -464.861 where: short stacking energy: -192.136 Base-Backbone interact. energy: -0.039 local terms energy: -201.837671 where: bonds (distance) C4'-P energy: -26.663 bonds (distance) P-C4' energy: -34.942 flat angles C4'-P-C4' energy: -41.240 flat angles P-C4'-P energy: -34.336 tors. eta vs tors. theta energy: -64.657 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: 4 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -650.409558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.409558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.766973 (E_RNA) where: Base-Base interactions energy: -452.208 where: short stacking energy: -187.880 Base-Backbone interact. energy: -0.823 local terms energy: -197.736017 where: bonds (distance) C4'-P energy: -37.028 bonds (distance) P-C4' energy: -38.191 flat angles C4'-P-C4' energy: -38.791 flat angles P-C4'-P energy: -28.459 tors. eta vs tors. theta energy: -55.268 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: 8 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -647.332731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.332731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.481080 (E_RNA) where: Base-Base interactions energy: -461.433 where: short stacking energy: -189.062 Base-Backbone interact. energy: -0.033 local terms energy: -186.015538 where: bonds (distance) C4'-P energy: -32.791 bonds (distance) P-C4' energy: -25.304 flat angles C4'-P-C4' energy: -38.421 flat angles P-C4'-P energy: -32.116 tors. eta vs tors. theta energy: -57.384 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: 1 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -586.397403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.397403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.851246 (E_RNA) where: Base-Base interactions energy: -419.897 where: short stacking energy: -159.178 Base-Backbone interact. energy: -1.563 local terms energy: -165.391264 where: bonds (distance) C4'-P energy: -32.596 bonds (distance) P-C4' energy: -31.838 flat angles C4'-P-C4' energy: -38.269 flat angles P-C4'-P energy: -14.129 tors. eta vs tors. theta energy: -48.560 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -626.387735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.387735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.523344 (E_RNA) where: Base-Base interactions energy: -446.922 where: short stacking energy: -175.004 Base-Backbone interact. energy: -0.984 local terms energy: -179.617503 where: bonds (distance) C4'-P energy: -35.696 bonds (distance) P-C4' energy: -32.333 flat angles C4'-P-C4' energy: -38.136 flat angles P-C4'-P energy: -11.387 tors. eta vs tors. theta energy: -62.066 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: 9, replica: 9 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -571.494930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.494930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.476624 (E_RNA) where: Base-Base interactions energy: -406.263 where: short stacking energy: -173.014 Base-Backbone interact. energy: -0.105 local terms energy: -166.108867 where: bonds (distance) C4'-P energy: -32.801 bonds (distance) P-C4' energy: -21.923 flat angles C4'-P-C4' energy: -37.898 flat angles P-C4'-P energy: -25.293 tors. eta vs tors. theta energy: -48.194 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: 3 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -607.526126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.526126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.259666 (E_RNA) where: Base-Base interactions energy: -434.812 where: short stacking energy: -173.023 Base-Backbone interact. energy: -0.111 local terms energy: -173.336730 where: bonds (distance) C4'-P energy: -27.536 bonds (distance) P-C4' energy: -29.819 flat angles C4'-P-C4' energy: -39.725 flat angles P-C4'-P energy: -20.159 tors. eta vs tors. theta energy: -56.098 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: 1, replica: 6 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -700.086496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.086496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.425551 (E_RNA) where: Base-Base interactions energy: -497.696 where: short stacking energy: -213.012 Base-Backbone interact. energy: -0.036 local terms energy: -202.693555 where: bonds (distance) C4'-P energy: -33.406 bonds (distance) P-C4' energy: -35.557 flat angles C4'-P-C4' energy: -43.208 flat angles P-C4'-P energy: -29.051 tors. eta vs tors. theta energy: -61.472 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: 7 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -693.532226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.532226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.692170 (E_RNA) where: Base-Base interactions energy: -495.190 where: short stacking energy: -213.295 Base-Backbone interact. energy: -0.283 local terms energy: -198.219168 where: bonds (distance) C4'-P energy: -39.532 bonds (distance) P-C4' energy: -33.407 flat angles C4'-P-C4' energy: -38.979 flat angles P-C4'-P energy: -23.734 tors. eta vs tors. theta energy: -62.568 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: 10 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -685.253876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.253876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.531356 (E_RNA) where: Base-Base interactions energy: -478.000 where: short stacking energy: -195.160 Base-Backbone interact. energy: -0.684 local terms energy: -206.847162 where: bonds (distance) C4'-P energy: -33.101 bonds (distance) P-C4' energy: -36.775 flat angles C4'-P-C4' energy: -43.537 flat angles P-C4'-P energy: -31.422 tors. eta vs tors. theta energy: -62.013 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: 4, replica: 5 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -661.688107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.688107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.395251 (E_RNA) where: Base-Base interactions energy: -461.694 where: short stacking energy: -192.725 Base-Backbone interact. energy: -0.861 local terms energy: -199.840643 where: bonds (distance) C4'-P energy: -35.834 bonds (distance) P-C4' energy: -37.600 flat angles C4'-P-C4' energy: -38.651 flat angles P-C4'-P energy: -28.307 tors. eta vs tors. theta energy: -59.449 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: 8 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -658.112618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.112618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.630369 (E_RNA) where: Base-Base interactions energy: -455.415 where: short stacking energy: -194.014 Base-Backbone interact. energy: -0.359 local terms energy: -202.856241 where: bonds (distance) C4'-P energy: -34.660 bonds (distance) P-C4' energy: -32.187 flat angles C4'-P-C4' energy: -42.881 flat angles P-C4'-P energy: -33.135 tors. eta vs tors. theta energy: -59.993 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -633.339364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.339364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.954721 (E_RNA) where: Base-Base interactions energy: -444.661 where: short stacking energy: -186.518 Base-Backbone interact. energy: -0.209 local terms energy: -189.084246 where: bonds (distance) C4'-P energy: -30.521 bonds (distance) P-C4' energy: -38.189 flat angles C4'-P-C4' energy: -35.972 flat angles P-C4'-P energy: -26.841 tors. eta vs tors. theta energy: -57.562 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: 7, replica: 1 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -627.681246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.681246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.614249 (E_RNA) where: Base-Base interactions energy: -448.204 where: short stacking energy: -178.755 Base-Backbone interact. energy: -0.331 local terms energy: -180.079250 where: bonds (distance) C4'-P energy: -32.902 bonds (distance) P-C4' energy: -27.286 flat angles C4'-P-C4' energy: -38.948 flat angles P-C4'-P energy: -23.954 tors. eta vs tors. theta energy: -56.989 Dist. restrs. and SS energy: 0.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -620.904888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.904888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.090681 (E_RNA) where: Base-Base interactions energy: -445.981 where: short stacking energy: -182.473 Base-Backbone interact. energy: -0.663 local terms energy: -174.446928 where: bonds (distance) C4'-P energy: -22.324 bonds (distance) P-C4' energy: -31.893 flat angles C4'-P-C4' energy: -38.487 flat angles P-C4'-P energy: -24.339 tors. eta vs tors. theta energy: -57.403 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: 3 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -588.851349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.851349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.716087 (E_RNA) where: Base-Base interactions energy: -430.913 where: short stacking energy: -175.601 Base-Backbone interact. energy: -0.345 local terms energy: -158.458306 where: bonds (distance) C4'-P energy: -27.101 bonds (distance) P-C4' energy: -21.381 flat angles C4'-P-C4' energy: -35.104 flat angles P-C4'-P energy: -20.833 tors. eta vs tors. theta energy: -54.040 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: 10, replica: 9 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -604.441821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.441821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.575601 (E_RNA) where: Base-Base interactions energy: -426.283 where: short stacking energy: -172.660 Base-Backbone interact. energy: -0.110 local terms energy: -178.182782 where: bonds (distance) C4'-P energy: -35.396 bonds (distance) P-C4' energy: -35.522 flat angles C4'-P-C4' energy: -32.709 flat angles P-C4'-P energy: -21.258 tors. eta vs tors. theta energy: -53.298 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: 6 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -700.241291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.241291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.763617 (E_RNA) where: Base-Base interactions energy: -487.794 where: short stacking energy: -205.687 Base-Backbone interact. energy: -0.117 local terms energy: -212.852853 where: bonds (distance) C4'-P energy: -35.127 bonds (distance) P-C4' energy: -40.510 flat angles C4'-P-C4' energy: -42.925 flat angles P-C4'-P energy: -29.611 tors. eta vs tors. theta energy: -64.678 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: 7 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -696.983723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.983723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.834472 (E_RNA) where: Base-Base interactions energy: -482.033 where: short stacking energy: -197.906 Base-Backbone interact. energy: -0.113 local terms energy: -215.687866 where: bonds (distance) C4'-P energy: -38.949 bonds (distance) P-C4' energy: -31.013 flat angles C4'-P-C4' energy: -43.253 flat angles P-C4'-P energy: -35.093 tors. eta vs tors. theta energy: -67.380 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: 3, replica: 10 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -682.133816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.133816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.736859 (E_RNA) where: Base-Base interactions energy: -477.526 where: short stacking energy: -205.815 Base-Backbone interact. energy: -0.073 local terms energy: -205.138742 where: bonds (distance) C4'-P energy: -34.984 bonds (distance) P-C4' energy: -37.405 flat angles C4'-P-C4' energy: -40.524 flat angles P-C4'-P energy: -28.876 tors. eta vs tors. theta energy: -63.350 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -677.527509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.527509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.218025 (E_RNA) where: Base-Base interactions energy: -472.476 where: short stacking energy: -200.793 Base-Backbone interact. energy: -0.360 local terms energy: -205.382111 where: bonds (distance) C4'-P energy: -32.291 bonds (distance) P-C4' energy: -36.502 flat angles C4'-P-C4' energy: -34.246 flat angles P-C4'-P energy: -34.143 tors. eta vs tors. theta energy: -68.199 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -652.291039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.291039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.520002 (E_RNA) where: Base-Base interactions energy: -455.115 where: short stacking energy: -180.427 Base-Backbone interact. energy: -0.006 local terms energy: -197.399076 where: bonds (distance) C4'-P energy: -36.637 bonds (distance) P-C4' energy: -37.046 flat angles C4'-P-C4' energy: -40.169 flat angles P-C4'-P energy: -27.130 tors. eta vs tors. theta energy: -56.416 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: 4 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -637.738335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.738335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.409737 (E_RNA) where: Base-Base interactions energy: -450.906 where: short stacking energy: -187.806 Base-Backbone interact. energy: -0.087 local terms energy: -187.415986 where: bonds (distance) C4'-P energy: -33.674 bonds (distance) P-C4' energy: -34.499 flat angles C4'-P-C4' energy: -36.339 flat angles P-C4'-P energy: -25.882 tors. eta vs tors. theta energy: -57.023 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: 7, replica: 1 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -608.121068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.121068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.527246 (E_RNA) where: Base-Base interactions energy: -412.283 where: short stacking energy: -168.877 Base-Backbone interact. energy: -0.725 local terms energy: -195.519331 where: bonds (distance) C4'-P energy: -33.270 bonds (distance) P-C4' energy: -41.658 flat angles C4'-P-C4' energy: -39.673 flat angles P-C4'-P energy: -26.965 tors. eta vs tors. theta energy: -53.953 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -610.886650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.886650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.235076 (E_RNA) where: Base-Base interactions energy: -437.818 where: short stacking energy: -165.937 Base-Backbone interact. energy: -0.297 local terms energy: -173.119579 where: bonds (distance) C4'-P energy: -28.108 bonds (distance) P-C4' energy: -29.376 flat angles C4'-P-C4' energy: -33.214 flat angles P-C4'-P energy: -30.330 tors. eta vs tors. theta energy: -52.092 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: 2 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -599.263536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.263536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.497388 (E_RNA) where: Base-Base interactions energy: -419.822 where: short stacking energy: -167.383 Base-Backbone interact. energy: -0.268 local terms energy: -179.407179 where: bonds (distance) C4'-P energy: -30.715 bonds (distance) P-C4' energy: -34.631 flat angles C4'-P-C4' energy: -37.878 flat angles P-C4'-P energy: -22.975 tors. eta vs tors. theta energy: -53.207 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: 10, replica: 9 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -569.440958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.440958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.199297 (E_RNA) where: Base-Base interactions energy: -377.291 where: short stacking energy: -154.320 Base-Backbone interact. energy: -0.235 local terms energy: -192.672987 where: bonds (distance) C4'-P energy: -29.001 bonds (distance) P-C4' energy: -43.224 flat angles C4'-P-C4' energy: -37.917 flat angles P-C4'-P energy: -30.421 tors. eta vs tors. theta energy: -52.110 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: 1, replica: 7 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -709.403242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.403242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.571023 (E_RNA) where: Base-Base interactions energy: -490.291 where: short stacking energy: -207.640 Base-Backbone interact. energy: 0.139 local terms energy: -219.418706 where: bonds (distance) C4'-P energy: -39.545 bonds (distance) P-C4' energy: -41.281 flat angles C4'-P-C4' energy: -45.299 flat angles P-C4'-P energy: -26.408 tors. eta vs tors. theta energy: -66.887 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -690.299282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.299282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.770037 (E_RNA) where: Base-Base interactions energy: -477.505 where: short stacking energy: -190.033 Base-Backbone interact. energy: -0.061 local terms energy: -213.203913 where: bonds (distance) C4'-P energy: -39.506 bonds (distance) P-C4' energy: -39.283 flat angles C4'-P-C4' energy: -44.294 flat angles P-C4'-P energy: -30.026 tors. eta vs tors. theta energy: -60.094 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -686.523521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.523521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.700662 (E_RNA) where: Base-Base interactions energy: -476.544 where: short stacking energy: -207.059 Base-Backbone interact. energy: -0.089 local terms energy: -210.068201 where: bonds (distance) C4'-P energy: -37.140 bonds (distance) P-C4' energy: -28.479 flat angles C4'-P-C4' energy: -46.863 flat angles P-C4'-P energy: -32.017 tors. eta vs tors. theta energy: -65.570 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: 4, replica: 10 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -674.126210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.126210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.518192 (E_RNA) where: Base-Base interactions energy: -474.192 where: short stacking energy: -201.837 Base-Backbone interact. energy: 0.637 local terms energy: -200.962877 where: bonds (distance) C4'-P energy: -28.040 bonds (distance) P-C4' energy: -31.653 flat angles C4'-P-C4' energy: -44.715 flat angles P-C4'-P energy: -33.105 tors. eta vs tors. theta energy: -63.450 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -643.460112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.460112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.747854 (E_RNA) where: Base-Base interactions energy: -468.308 where: short stacking energy: -192.420 Base-Backbone interact. energy: -0.056 local terms energy: -175.384397 where: bonds (distance) C4'-P energy: -30.485 bonds (distance) P-C4' energy: -26.703 flat angles C4'-P-C4' energy: -36.968 flat angles P-C4'-P energy: -25.306 tors. eta vs tors. theta energy: -55.922 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: 6, replica: 5 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -630.124102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.124102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.257124 (E_RNA) where: Base-Base interactions energy: -448.320 where: short stacking energy: -186.507 Base-Backbone interact. energy: 0.066 local terms energy: -183.003832 where: bonds (distance) C4'-P energy: -37.174 bonds (distance) P-C4' energy: -26.683 flat angles C4'-P-C4' energy: -39.358 flat angles P-C4'-P energy: -21.685 tors. eta vs tors. theta energy: -58.103 Dist. restrs. and SS energy: 1.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -618.244727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.244727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.804041 (E_RNA) where: Base-Base interactions energy: -429.731 where: short stacking energy: -180.627 Base-Backbone interact. energy: -0.634 local terms energy: -188.439070 where: bonds (distance) C4'-P energy: -31.747 bonds (distance) P-C4' energy: -38.487 flat angles C4'-P-C4' energy: -41.864 flat angles P-C4'-P energy: -23.978 tors. eta vs tors. theta energy: -52.364 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -604.481924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.481924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.825857 (E_RNA) where: Base-Base interactions energy: -435.280 where: short stacking energy: -177.368 Base-Backbone interact. energy: -0.032 local terms energy: -169.513380 where: bonds (distance) C4'-P energy: -32.677 bonds (distance) P-C4' energy: -21.761 flat angles C4'-P-C4' energy: -36.886 flat angles P-C4'-P energy: -23.036 tors. eta vs tors. theta energy: -55.154 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: 2 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -598.006244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.006244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.272165 (E_RNA) where: Base-Base interactions energy: -435.946 where: short stacking energy: -179.181 Base-Backbone interact. energy: -0.236 local terms energy: -162.090453 where: bonds (distance) C4'-P energy: -31.373 bonds (distance) P-C4' energy: -22.267 flat angles C4'-P-C4' energy: -31.753 flat angles P-C4'-P energy: -25.843 tors. eta vs tors. theta energy: -50.855 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: 10, replica: 9 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -567.821217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.821217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.070530 (E_RNA) where: Base-Base interactions energy: -399.233 where: short stacking energy: -147.276 Base-Backbone interact. energy: -0.340 local terms energy: -168.498101 where: bonds (distance) C4'-P energy: -37.436 bonds (distance) P-C4' energy: -26.194 flat angles C4'-P-C4' energy: -33.968 flat angles P-C4'-P energy: -24.221 tors. eta vs tors. theta energy: -46.679 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: 1, replica: 7 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -717.190679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.190679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.542637 (E_RNA) where: Base-Base interactions energy: -509.365 where: short stacking energy: -210.168 Base-Backbone interact. energy: -0.129 local terms energy: -208.048208 where: bonds (distance) C4'-P energy: -34.364 bonds (distance) P-C4' energy: -37.981 flat angles C4'-P-C4' energy: -43.026 flat angles P-C4'-P energy: -28.433 tors. eta vs tors. theta energy: -64.245 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: 8 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -697.160977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.160977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.687626 (E_RNA) where: Base-Base interactions energy: -475.467 where: short stacking energy: -207.591 Base-Backbone interact. energy: -0.227 local terms energy: -221.992954 where: bonds (distance) C4'-P energy: -39.675 bonds (distance) P-C4' energy: -37.415 flat angles C4'-P-C4' energy: -46.511 flat angles P-C4'-P energy: -31.510 tors. eta vs tors. theta energy: -66.882 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -687.531095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.531095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.135153 (E_RNA) where: Base-Base interactions energy: -484.066 where: short stacking energy: -207.354 Base-Backbone interact. energy: -0.007 local terms energy: -204.062381 where: bonds (distance) C4'-P energy: -38.229 bonds (distance) P-C4' energy: -29.117 flat angles C4'-P-C4' energy: -45.073 flat angles P-C4'-P energy: -27.382 tors. eta vs tors. theta energy: -64.262 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -662.980017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.980017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.315445 (E_RNA) where: Base-Base interactions energy: -475.152 where: short stacking energy: -205.474 Base-Backbone interact. energy: 0.701 local terms energy: -188.864127 where: bonds (distance) C4'-P energy: -28.984 bonds (distance) P-C4' energy: -27.786 flat angles C4'-P-C4' energy: -39.769 flat angles P-C4'-P energy: -26.551 tors. eta vs tors. theta energy: -65.774 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: 4 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -660.670191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.670191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.731795 (E_RNA) where: Base-Base interactions energy: -477.950 where: short stacking energy: -194.500 Base-Backbone interact. energy: -0.355 local terms energy: -183.426846 where: bonds (distance) C4'-P energy: -26.301 bonds (distance) P-C4' energy: -31.416 flat angles C4'-P-C4' energy: -44.160 flat angles P-C4'-P energy: -23.138 tors. eta vs tors. theta energy: -58.413 Dist. restrs. and SS energy: 1.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -623.607574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.607574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.678892 (E_RNA) where: Base-Base interactions energy: -439.625 where: short stacking energy: -167.416 Base-Backbone interact. energy: -0.421 local terms energy: -184.633509 where: bonds (distance) C4'-P energy: -38.926 bonds (distance) P-C4' energy: -34.080 flat angles C4'-P-C4' energy: -35.073 flat angles P-C4'-P energy: -29.032 tors. eta vs tors. theta energy: -47.523 Dist. restrs. and SS energy: 1.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -596.375277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.375277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.984043 (E_RNA) where: Base-Base interactions energy: -421.115 where: short stacking energy: -174.098 Base-Backbone interact. energy: -0.749 local terms energy: -175.120124 where: bonds (distance) C4'-P energy: -26.590 bonds (distance) P-C4' energy: -35.560 flat angles C4'-P-C4' energy: -35.482 flat angles P-C4'-P energy: -24.683 tors. eta vs tors. theta energy: -52.804 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -626.228375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.228375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.675185 (E_RNA) where: Base-Base interactions energy: -458.975 where: short stacking energy: -171.846 Base-Backbone interact. energy: -0.276 local terms energy: -167.423741 where: bonds (distance) C4'-P energy: -35.987 bonds (distance) P-C4' energy: -34.663 flat angles C4'-P-C4' energy: -29.353 flat angles P-C4'-P energy: -15.057 tors. eta vs tors. theta energy: -52.365 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -581.842929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.842929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.506029 (E_RNA) where: Base-Base interactions energy: -407.370 where: short stacking energy: -162.759 Base-Backbone interact. energy: -0.539 local terms energy: -174.597245 where: bonds (distance) C4'-P energy: -29.066 bonds (distance) P-C4' energy: -28.519 flat angles C4'-P-C4' energy: -40.252 flat angles P-C4'-P energy: -22.152 tors. eta vs tors. theta energy: -54.607 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: 9 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -552.854857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.854857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.375971 (E_RNA) where: Base-Base interactions energy: -398.172 where: short stacking energy: -161.267 Base-Backbone interact. energy: -0.380 local terms energy: -154.823463 where: bonds (distance) C4'-P energy: -31.626 bonds (distance) P-C4' energy: -28.263 flat angles C4'-P-C4' energy: -29.630 flat angles P-C4'-P energy: -22.665 tors. eta vs tors. theta energy: -42.641 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: 7 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -728.930480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.930480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.199096 (E_RNA) where: Base-Base interactions energy: -505.404 where: short stacking energy: -221.526 Base-Backbone interact. energy: 1.244 local terms energy: -225.039214 where: bonds (distance) C4'-P energy: -38.211 bonds (distance) P-C4' energy: -38.033 flat angles C4'-P-C4' energy: -47.176 flat angles P-C4'-P energy: -35.605 tors. eta vs tors. theta energy: -66.014 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -688.002538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.002538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.457849 (E_RNA) where: Base-Base interactions energy: -476.302 where: short stacking energy: -197.807 Base-Backbone interact. energy: -1.464 local terms energy: -210.691638 where: bonds (distance) C4'-P energy: -33.772 bonds (distance) P-C4' energy: -41.762 flat angles C4'-P-C4' energy: -45.730 flat angles P-C4'-P energy: -29.262 tors. eta vs tors. theta energy: -60.165 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: 6 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -679.849878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.849878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.933942 (E_RNA) where: Base-Base interactions energy: -476.487 where: short stacking energy: -194.298 Base-Backbone interact. energy: -0.629 local terms energy: -203.817450 where: bonds (distance) C4'-P energy: -31.552 bonds (distance) P-C4' energy: -33.655 flat angles C4'-P-C4' energy: -40.614 flat angles P-C4'-P energy: -33.187 tors. eta vs tors. theta energy: -64.809 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: 4, replica: 10 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -673.826314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.826314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.350499 (E_RNA) where: Base-Base interactions energy: -477.964 where: short stacking energy: -196.500 Base-Backbone interact. energy: -0.113 local terms energy: -196.273860 where: bonds (distance) C4'-P energy: -29.723 bonds (distance) P-C4' energy: -33.240 flat angles C4'-P-C4' energy: -39.582 flat angles P-C4'-P energy: -28.753 tors. eta vs tors. theta energy: -64.976 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -664.490581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.490581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.707185 (E_RNA) where: Base-Base interactions energy: -455.782 where: short stacking energy: -191.201 Base-Backbone interact. energy: -0.483 local terms energy: -208.442350 where: bonds (distance) C4'-P energy: -38.704 bonds (distance) P-C4' energy: -37.763 flat angles C4'-P-C4' energy: -40.461 flat angles P-C4'-P energy: -29.473 tors. eta vs tors. theta energy: -62.041 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: 5 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -628.952370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.952370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.411252 (E_RNA) where: Base-Base interactions energy: -454.430 where: short stacking energy: -181.511 Base-Backbone interact. energy: -0.056 local terms energy: -174.925436 where: bonds (distance) C4'-P energy: -23.608 bonds (distance) P-C4' energy: -29.273 flat angles C4'-P-C4' energy: -36.010 flat angles P-C4'-P energy: -29.594 tors. eta vs tors. theta energy: -56.441 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: 410 Temperature: 1.200000 Total energy: -620.409293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.409293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.093717 (E_RNA) where: Base-Base interactions energy: -439.305 where: short stacking energy: -174.993 Base-Backbone interact. energy: -0.038 local terms energy: -181.749959 where: bonds (distance) C4'-P energy: -27.445 bonds (distance) P-C4' energy: -35.435 flat angles C4'-P-C4' energy: -37.191 flat angles P-C4'-P energy: -24.325 tors. eta vs tors. theta energy: -57.354 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: 1 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -607.033385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.033385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.581037 (E_RNA) where: Base-Base interactions energy: -416.090 where: short stacking energy: -159.119 Base-Backbone interact. energy: 0.834 local terms energy: -192.325044 where: bonds (distance) C4'-P energy: -33.065 bonds (distance) P-C4' energy: -36.099 flat angles C4'-P-C4' energy: -37.761 flat angles P-C4'-P energy: -28.796 tors. eta vs tors. theta energy: -56.604 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: 9, replica: 2 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -621.117770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.117770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.562581 (E_RNA) where: Base-Base interactions energy: -428.880 where: short stacking energy: -181.543 Base-Backbone interact. energy: -0.118 local terms energy: -193.564352 where: bonds (distance) C4'-P energy: -39.844 bonds (distance) P-C4' energy: -31.675 flat angles C4'-P-C4' energy: -41.793 flat angles P-C4'-P energy: -20.635 tors. eta vs tors. theta energy: -59.616 Dist. restrs. and SS energy: 1.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -551.467777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.467777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.919558 (E_RNA) where: Base-Base interactions energy: -390.192 where: short stacking energy: -161.551 Base-Backbone interact. energy: -0.690 local terms energy: -161.038078 where: bonds (distance) C4'-P energy: -22.673 bonds (distance) P-C4' energy: -38.939 flat angles C4'-P-C4' energy: -33.490 flat angles P-C4'-P energy: -26.116 tors. eta vs tors. theta energy: -39.820 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: 411 Temperature: 0.900000 Total energy: -709.590226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.590226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.853908 (E_RNA) where: Base-Base interactions energy: -501.290 where: short stacking energy: -211.024 Base-Backbone interact. energy: -0.052 local terms energy: -208.511744 where: bonds (distance) C4'-P energy: -34.921 bonds (distance) P-C4' energy: -40.665 flat angles C4'-P-C4' energy: -41.711 flat angles P-C4'-P energy: -28.876 tors. eta vs tors. theta energy: -62.339 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: 6 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -694.606962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.606962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.830203 (E_RNA) where: Base-Base interactions energy: -483.724 where: short stacking energy: -207.245 Base-Backbone interact. energy: 0.006 local terms energy: -211.112739 where: bonds (distance) C4'-P energy: -36.133 bonds (distance) P-C4' energy: -34.243 flat angles C4'-P-C4' energy: -44.314 flat angles P-C4'-P energy: -31.549 tors. eta vs tors. theta energy: -64.873 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: 8 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -680.873221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.873221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.281450 (E_RNA) where: Base-Base interactions energy: -473.229 where: short stacking energy: -201.517 Base-Backbone interact. energy: -0.338 local terms energy: -207.713750 where: bonds (distance) C4'-P energy: -35.444 bonds (distance) P-C4' energy: -35.940 flat angles C4'-P-C4' energy: -42.640 flat angles P-C4'-P energy: -29.378 tors. eta vs tors. theta energy: -64.311 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: 411 Temperature: 1.050000 Total energy: -664.018498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.018498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.149761 (E_RNA) where: Base-Base interactions energy: -476.206 where: short stacking energy: -189.788 Base-Backbone interact. energy: -0.162 local terms energy: -187.781704 where: bonds (distance) C4'-P energy: -26.343 bonds (distance) P-C4' energy: -30.234 flat angles C4'-P-C4' energy: -44.566 flat angles P-C4'-P energy: -25.619 tors. eta vs tors. theta energy: -61.021 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: 4 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -666.542649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.542649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.695594 (E_RNA) where: Base-Base interactions energy: -458.108 where: short stacking energy: -189.657 Base-Backbone interact. energy: -0.132 local terms energy: -208.455362 where: bonds (distance) C4'-P energy: -37.925 bonds (distance) P-C4' energy: -37.060 flat angles C4'-P-C4' energy: -41.583 flat angles P-C4'-P energy: -32.772 tors. eta vs tors. theta energy: -59.116 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -626.484313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.484313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.230939 (E_RNA) where: Base-Base interactions energy: -453.806 where: short stacking energy: -185.303 Base-Backbone interact. energy: -0.194 local terms energy: -173.231351 where: bonds (distance) C4'-P energy: -31.193 bonds (distance) P-C4' energy: -19.340 flat angles C4'-P-C4' energy: -38.990 flat angles P-C4'-P energy: -29.103 tors. eta vs tors. theta energy: -54.606 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -606.344463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.344463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.910374 (E_RNA) where: Base-Base interactions energy: -433.151 where: short stacking energy: -168.419 Base-Backbone interact. energy: -0.574 local terms energy: -174.185736 where: bonds (distance) C4'-P energy: -24.436 bonds (distance) P-C4' energy: -38.963 flat angles C4'-P-C4' energy: -34.105 flat angles P-C4'-P energy: -19.743 tors. eta vs tors. theta energy: -56.939 Dist. restrs. and SS energy: 1.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -611.890935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.890935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.031163 (E_RNA) where: Base-Base interactions energy: -436.790 where: short stacking energy: -175.984 Base-Backbone interact. energy: 0.446 local terms energy: -176.687477 where: bonds (distance) C4'-P energy: -36.638 bonds (distance) P-C4' energy: -31.530 flat angles C4'-P-C4' energy: -29.084 flat angles P-C4'-P energy: -19.283 tors. eta vs tors. theta energy: -60.151 Dist. restrs. and SS energy: 1.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -580.448723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.448723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.901812 (E_RNA) where: Base-Base interactions energy: -406.853 where: short stacking energy: -160.278 Base-Backbone interact. energy: -0.245 local terms energy: -173.803931 where: bonds (distance) C4'-P energy: -28.104 bonds (distance) P-C4' energy: -30.982 flat angles C4'-P-C4' energy: -40.462 flat angles P-C4'-P energy: -19.911 tors. eta vs tors. theta energy: -54.344 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: 9 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -550.822420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.822420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.165509 (E_RNA) where: Base-Base interactions energy: -390.953 where: short stacking energy: -147.086 Base-Backbone interact. energy: 0.011 local terms energy: -160.224117 where: bonds (distance) C4'-P energy: -16.839 bonds (distance) P-C4' energy: -38.931 flat angles C4'-P-C4' energy: -37.984 flat angles P-C4'-P energy: -23.577 tors. eta vs tors. theta energy: -42.893 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: 6 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -706.234204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.234204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.364063 (E_RNA) where: Base-Base interactions energy: -489.342 where: short stacking energy: -201.634 Base-Backbone interact. energy: -0.018 local terms energy: -217.003819 where: bonds (distance) C4'-P energy: -35.468 bonds (distance) P-C4' energy: -36.324 flat angles C4'-P-C4' energy: -41.985 flat angles P-C4'-P energy: -37.084 tors. eta vs tors. theta energy: -66.142 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: 2, replica: 7 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -704.680167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.680167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.635818 (E_RNA) where: Base-Base interactions energy: -505.375 where: short stacking energy: -208.274 Base-Backbone interact. energy: -0.065 local terms energy: -200.195475 where: bonds (distance) C4'-P energy: -34.963 bonds (distance) P-C4' energy: -29.505 flat angles C4'-P-C4' energy: -44.430 flat angles P-C4'-P energy: -29.846 tors. eta vs tors. theta energy: -61.452 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: 8 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -690.176887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.176887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.619512 (E_RNA) where: Base-Base interactions energy: -487.757 where: short stacking energy: -211.961 Base-Backbone interact. energy: -0.048 local terms energy: -202.814160 where: bonds (distance) C4'-P energy: -30.376 bonds (distance) P-C4' energy: -38.965 flat angles C4'-P-C4' energy: -36.952 flat angles P-C4'-P energy: -34.681 tors. eta vs tors. theta energy: -61.840 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: 4, replica: 10 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -667.640790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.640790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.864170 (E_RNA) where: Base-Base interactions energy: -483.132 where: short stacking energy: -195.431 Base-Backbone interact. energy: 0.649 local terms energy: -185.381258 where: bonds (distance) C4'-P energy: -28.484 bonds (distance) P-C4' energy: -32.662 flat angles C4'-P-C4' energy: -34.470 flat angles P-C4'-P energy: -30.050 tors. eta vs tors. theta energy: -59.715 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: 3 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -639.528202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.528202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.973217 (E_RNA) where: Base-Base interactions energy: -441.960 where: short stacking energy: -179.051 Base-Backbone interact. energy: -0.024 local terms energy: -197.989544 where: bonds (distance) C4'-P energy: -37.535 bonds (distance) P-C4' energy: -38.959 flat angles C4'-P-C4' energy: -38.627 flat angles P-C4'-P energy: -24.759 tors. eta vs tors. theta energy: -58.110 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: 6, replica: 4 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -644.909325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.909325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.199097 (E_RNA) where: Base-Base interactions energy: -454.121 where: short stacking energy: -177.119 Base-Backbone interact. energy: -0.545 local terms energy: -190.532995 where: bonds (distance) C4'-P energy: -33.612 bonds (distance) P-C4' energy: -35.107 flat angles C4'-P-C4' energy: -39.246 flat angles P-C4'-P energy: -26.422 tors. eta vs tors. theta energy: -56.147 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: 7, replica: 2 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -633.070563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.070563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.682688 (E_RNA) where: Base-Base interactions energy: -440.363 where: short stacking energy: -189.721 Base-Backbone interact. energy: -0.033 local terms energy: -193.286413 where: bonds (distance) C4'-P energy: -34.083 bonds (distance) P-C4' energy: -35.201 flat angles C4'-P-C4' energy: -37.763 flat angles P-C4'-P energy: -28.517 tors. eta vs tors. theta energy: -57.723 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: 8, replica: 5 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -591.699670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.699670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.420264 (E_RNA) where: Base-Base interactions energy: -415.669 where: short stacking energy: -174.498 Base-Backbone interact. energy: -0.048 local terms energy: -176.703193 where: bonds (distance) C4'-P energy: -32.757 bonds (distance) P-C4' energy: -33.495 flat angles C4'-P-C4' energy: -37.878 flat angles P-C4'-P energy: -24.281 tors. eta vs tors. theta energy: -48.293 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: 9, replica: 1 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -542.804716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.804716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.580909 (E_RNA) where: Base-Base interactions energy: -393.447 where: short stacking energy: -158.891 Base-Backbone interact. energy: -0.403 local terms energy: -149.730741 where: bonds (distance) C4'-P energy: -20.993 bonds (distance) P-C4' energy: -30.756 flat angles C4'-P-C4' energy: -37.755 flat angles P-C4'-P energy: -22.337 tors. eta vs tors. theta energy: -37.889 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: 9 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -548.584681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.584681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.073884 (E_RNA) where: Base-Base interactions energy: -377.020 where: short stacking energy: -147.046 Base-Backbone interact. energy: -1.204 local terms energy: -170.849779 where: bonds (distance) C4'-P energy: -38.936 bonds (distance) P-C4' energy: -24.650 flat angles C4'-P-C4' energy: -38.361 flat angles P-C4'-P energy: -31.169 tors. eta vs tors. theta energy: -37.735 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: 413 Temperature: 0.900000 Total energy: -734.408269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.408269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.759361 (E_RNA) where: Base-Base interactions energy: -502.463 where: short stacking energy: -211.242 Base-Backbone interact. energy: -0.002 local terms energy: -232.293697 where: bonds (distance) C4'-P energy: -40.759 bonds (distance) P-C4' energy: -44.978 flat angles C4'-P-C4' energy: -45.825 flat angles P-C4'-P energy: -34.222 tors. eta vs tors. theta energy: -66.510 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: 8 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -707.153151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.153151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.394232 (E_RNA) where: Base-Base interactions energy: -488.425 where: short stacking energy: -214.753 Base-Backbone interact. energy: -0.002 local terms energy: -218.967908 where: bonds (distance) C4'-P energy: -37.811 bonds (distance) P-C4' energy: -37.312 flat angles C4'-P-C4' energy: -45.367 flat angles P-C4'-P energy: -32.549 tors. eta vs tors. theta energy: -65.930 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: 7 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -686.576128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.576128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.699552 (E_RNA) where: Base-Base interactions energy: -484.584 where: short stacking energy: -205.554 Base-Backbone interact. energy: -0.305 local terms energy: -201.810477 where: bonds (distance) C4'-P energy: -35.152 bonds (distance) P-C4' energy: -39.293 flat angles C4'-P-C4' energy: -37.502 flat angles P-C4'-P energy: -25.471 tors. eta vs tors. theta energy: -64.393 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: 413 Temperature: 1.050000 Total energy: -675.742094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.742094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.503760 (E_RNA) where: Base-Base interactions energy: -478.410 where: short stacking energy: -194.851 Base-Backbone interact. energy: -0.024 local terms energy: -198.070157 where: bonds (distance) C4'-P energy: -32.430 bonds (distance) P-C4' energy: -37.352 flat angles C4'-P-C4' energy: -39.570 flat angles P-C4'-P energy: -31.149 tors. eta vs tors. theta energy: -57.569 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -669.843302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.843302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.195534 (E_RNA) where: Base-Base interactions energy: -471.541 where: short stacking energy: -201.455 Base-Backbone interact. energy: -0.789 local terms energy: -197.865329 where: bonds (distance) C4'-P energy: -31.092 bonds (distance) P-C4' energy: -25.845 flat angles C4'-P-C4' energy: -46.683 flat angles P-C4'-P energy: -31.871 tors. eta vs tors. theta energy: -62.374 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -644.573575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.573575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.727874 (E_RNA) where: Base-Base interactions energy: -454.209 where: short stacking energy: -179.105 Base-Backbone interact. energy: -0.351 local terms energy: -190.167762 where: bonds (distance) C4'-P energy: -39.148 bonds (distance) P-C4' energy: -37.101 flat angles C4'-P-C4' energy: -38.341 flat angles P-C4'-P energy: -23.969 tors. eta vs tors. theta energy: -51.609 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: 7, replica: 4 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -626.825640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.825640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.520962 (E_RNA) where: Base-Base interactions energy: -438.646 where: short stacking energy: -173.981 Base-Backbone interact. energy: 1.599 local terms energy: -190.474162 where: bonds (distance) C4'-P energy: -29.534 bonds (distance) P-C4' energy: -31.803 flat angles C4'-P-C4' energy: -43.259 flat angles P-C4'-P energy: -29.592 tors. eta vs tors. theta energy: -56.286 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -598.180166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.180166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.686725 (E_RNA) where: Base-Base interactions energy: -419.647 where: short stacking energy: -178.585 Base-Backbone interact. energy: 1.345 local terms energy: -180.384942 where: bonds (distance) C4'-P energy: -34.222 bonds (distance) P-C4' energy: -37.471 flat angles C4'-P-C4' energy: -34.384 flat angles P-C4'-P energy: -24.053 tors. eta vs tors. theta energy: -50.254 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -567.158674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.158674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.636541 (E_RNA) where: Base-Base interactions energy: -400.167 where: short stacking energy: -162.025 Base-Backbone interact. energy: -0.447 local terms energy: -167.021876 where: bonds (distance) C4'-P energy: -32.489 bonds (distance) P-C4' energy: -24.685 flat angles C4'-P-C4' energy: -42.228 flat angles P-C4'-P energy: -19.338 tors. eta vs tors. theta energy: -48.283 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: 10, replica: 9 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -553.237567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.237567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.557202 (E_RNA) where: Base-Base interactions energy: -399.280 where: short stacking energy: -160.239 Base-Backbone interact. energy: -0.527 local terms energy: -153.750524 where: bonds (distance) C4'-P energy: -29.748 bonds (distance) P-C4' energy: -29.649 flat angles C4'-P-C4' energy: -39.265 flat angles P-C4'-P energy: -11.624 tors. eta vs tors. theta energy: -43.464 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: 1, replica: 8 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -717.499794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.499794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.660879 (E_RNA) where: Base-Base interactions energy: -492.656 where: short stacking energy: -215.501 Base-Backbone interact. energy: -2.423 local terms energy: -222.581422 where: bonds (distance) C4'-P energy: -38.690 bonds (distance) P-C4' energy: -39.993 flat angles C4'-P-C4' energy: -41.978 flat angles P-C4'-P energy: -34.501 tors. eta vs tors. theta energy: -67.420 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: 6 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -698.571615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.571615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.051302 (E_RNA) where: Base-Base interactions energy: -482.681 where: short stacking energy: -205.606 Base-Backbone interact. energy: -0.877 local terms energy: -215.493129 where: bonds (distance) C4'-P energy: -35.658 bonds (distance) P-C4' energy: -39.674 flat angles C4'-P-C4' energy: -43.971 flat angles P-C4'-P energy: -29.717 tors. eta vs tors. theta energy: -66.473 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -690.886462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.886462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.542461 (E_RNA) where: Base-Base interactions energy: -484.631 where: short stacking energy: -208.142 Base-Backbone interact. energy: -0.009 local terms energy: -206.901983 where: bonds (distance) C4'-P energy: -36.781 bonds (distance) P-C4' energy: -39.462 flat angles C4'-P-C4' energy: -39.757 flat angles P-C4'-P energy: -26.311 tors. eta vs tors. theta energy: -64.590 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -695.787028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.787028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.033402 (E_RNA) where: Base-Base interactions energy: -494.060 where: short stacking energy: -206.188 Base-Backbone interact. energy: -0.128 local terms energy: -201.845331 where: bonds (distance) C4'-P energy: -31.246 bonds (distance) P-C4' energy: -34.962 flat angles C4'-P-C4' energy: -41.790 flat angles P-C4'-P energy: -28.025 tors. eta vs tors. theta energy: -65.822 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: 3 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -656.992061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.992061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.157042 (E_RNA) where: Base-Base interactions energy: -456.098 where: short stacking energy: -185.970 Base-Backbone interact. energy: -0.077 local terms energy: -200.981181 where: bonds (distance) C4'-P energy: -37.206 bonds (distance) P-C4' energy: -36.767 flat angles C4'-P-C4' energy: -36.403 flat angles P-C4'-P energy: -23.816 tors. eta vs tors. theta energy: -66.789 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: 6, replica: 2 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -643.171123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.171123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.503284 (E_RNA) where: Base-Base interactions energy: -455.904 where: short stacking energy: -189.307 Base-Backbone interact. energy: -0.127 local terms energy: -187.472357 where: bonds (distance) C4'-P energy: -32.339 bonds (distance) P-C4' energy: -34.511 flat angles C4'-P-C4' energy: -40.585 flat angles P-C4'-P energy: -23.786 tors. eta vs tors. theta energy: -56.251 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: 414 Temperature: 1.200000 Total energy: -628.504456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.504456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.039300 (E_RNA) where: Base-Base interactions energy: -449.196 where: short stacking energy: -187.265 Base-Backbone interact. energy: -0.374 local terms energy: -179.468952 where: bonds (distance) C4'-P energy: -26.904 bonds (distance) P-C4' energy: -32.743 flat angles C4'-P-C4' energy: -38.724 flat angles P-C4'-P energy: -24.065 tors. eta vs tors. theta energy: -57.033 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: 5 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -562.821864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.821864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.248143 (E_RNA) where: Base-Base interactions energy: -405.822 where: short stacking energy: -155.730 Base-Backbone interact. energy: -0.353 local terms energy: -157.072355 where: bonds (distance) C4'-P energy: -27.880 bonds (distance) P-C4' energy: -27.054 flat angles C4'-P-C4' energy: -36.356 flat angles P-C4'-P energy: -23.858 tors. eta vs tors. theta energy: -41.925 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: 9, replica: 1 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -547.571863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.571863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.296317 (E_RNA) where: Base-Base interactions energy: -396.193 where: short stacking energy: -157.901 Base-Backbone interact. energy: 0.236 local terms energy: -152.339013 where: bonds (distance) C4'-P energy: -29.806 bonds (distance) P-C4' energy: -27.089 flat angles C4'-P-C4' energy: -23.246 flat angles P-C4'-P energy: -26.213 tors. eta vs tors. theta energy: -45.984 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: 10, replica: 9 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -565.628246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.628246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.408475 (E_RNA) where: Base-Base interactions energy: -399.500 where: short stacking energy: -159.386 Base-Backbone interact. energy: -0.117 local terms energy: -166.791008 where: bonds (distance) C4'-P energy: -25.201 bonds (distance) P-C4' energy: -35.288 flat angles C4'-P-C4' energy: -34.907 flat angles P-C4'-P energy: -23.348 tors. eta vs tors. theta energy: -48.047 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: 8 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -716.126615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.126615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.749782 (E_RNA) where: Base-Base interactions energy: -499.409 where: short stacking energy: -211.929 Base-Backbone interact. energy: -0.012 local terms energy: -217.328504 where: bonds (distance) C4'-P energy: -38.557 bonds (distance) P-C4' energy: -40.304 flat angles C4'-P-C4' energy: -41.831 flat angles P-C4'-P energy: -32.874 tors. eta vs tors. theta energy: -63.763 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: 10 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -691.071921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.071921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.486728 (E_RNA) where: Base-Base interactions energy: -470.571 where: short stacking energy: -195.913 Base-Backbone interact. energy: -0.048 local terms energy: -220.867150 where: bonds (distance) C4'-P energy: -42.752 bonds (distance) P-C4' energy: -39.230 flat angles C4'-P-C4' energy: -43.280 flat angles P-C4'-P energy: -31.788 tors. eta vs tors. theta energy: -63.817 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -698.126040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.126040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.312480 (E_RNA) where: Base-Base interactions energy: -483.007 where: short stacking energy: -204.233 Base-Backbone interact. energy: -0.548 local terms energy: -214.756935 where: bonds (distance) C4'-P energy: -37.968 bonds (distance) P-C4' energy: -38.034 flat angles C4'-P-C4' energy: -41.378 flat angles P-C4'-P energy: -32.203 tors. eta vs tors. theta energy: -65.174 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: 3 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -667.723270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.723270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.945854 (E_RNA) where: Base-Base interactions energy: -473.659 where: short stacking energy: -206.519 Base-Backbone interact. energy: -0.046 local terms energy: -194.240600 where: bonds (distance) C4'-P energy: -29.595 bonds (distance) P-C4' energy: -31.223 flat angles C4'-P-C4' energy: -40.219 flat angles P-C4'-P energy: -29.912 tors. eta vs tors. theta energy: -63.292 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: 415 Temperature: 1.100000 Total energy: -643.682489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.682489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.134194 (E_RNA) where: Base-Base interactions energy: -466.966 where: short stacking energy: -185.164 Base-Backbone interact. energy: -0.171 local terms energy: -176.997425 where: bonds (distance) C4'-P energy: -30.479 bonds (distance) P-C4' energy: -32.099 flat angles C4'-P-C4' energy: -38.082 flat angles P-C4'-P energy: -23.247 tors. eta vs tors. theta energy: -53.091 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -633.926633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.926633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.407909 (E_RNA) where: Base-Base interactions energy: -444.574 where: short stacking energy: -194.358 Base-Backbone interact. energy: -0.039 local terms energy: -189.795251 where: bonds (distance) C4'-P energy: -31.473 bonds (distance) P-C4' energy: -39.373 flat angles C4'-P-C4' energy: -38.325 flat angles P-C4'-P energy: -27.729 tors. eta vs tors. theta energy: -52.897 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: 2 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -629.453938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.453938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.973871 (E_RNA) where: Base-Base interactions energy: -441.205 where: short stacking energy: -187.976 Base-Backbone interact. energy: 0.279 local terms energy: -189.047442 where: bonds (distance) C4'-P energy: -29.773 bonds (distance) P-C4' energy: -31.716 flat angles C4'-P-C4' energy: -41.572 flat angles P-C4'-P energy: -24.363 tors. eta vs tors. theta energy: -61.623 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: 8, replica: 5 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -573.120706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.120706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.852534 (E_RNA) where: Base-Base interactions energy: -411.667 where: short stacking energy: -166.721 Base-Backbone interact. energy: -0.450 local terms energy: -161.735551 where: bonds (distance) C4'-P energy: -33.466 bonds (distance) P-C4' energy: -33.865 flat angles C4'-P-C4' energy: -32.178 flat angles P-C4'-P energy: -24.010 tors. eta vs tors. theta energy: -38.217 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -585.732145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.732145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.084181 (E_RNA) where: Base-Base interactions energy: -435.121 where: short stacking energy: -175.328 Base-Backbone interact. energy: -0.456 local terms energy: -150.506498 where: bonds (distance) C4'-P energy: -29.300 bonds (distance) P-C4' energy: -27.814 flat angles C4'-P-C4' energy: -32.723 flat angles P-C4'-P energy: -16.545 tors. eta vs tors. theta energy: -44.124 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: 10, replica: 9 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -562.548218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.548218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.306239 (E_RNA) where: Base-Base interactions energy: -416.560 where: short stacking energy: -160.895 Base-Backbone interact. energy: -0.600 local terms energy: -146.145367 where: bonds (distance) C4'-P energy: -19.235 bonds (distance) P-C4' energy: -36.526 flat angles C4'-P-C4' energy: -27.815 flat angles P-C4'-P energy: -22.679 tors. eta vs tors. theta energy: -39.891 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: 1, replica: 8 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -704.940984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.940984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.934454 (E_RNA) where: Base-Base interactions energy: -482.851 where: short stacking energy: -198.058 Base-Backbone interact. energy: -0.746 local terms energy: -222.338303 where: bonds (distance) C4'-P energy: -38.465 bonds (distance) P-C4' energy: -42.619 flat angles C4'-P-C4' energy: -40.651 flat angles P-C4'-P energy: -34.791 tors. eta vs tors. theta energy: -65.813 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: 2, replica: 10 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -704.533803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.533803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.337097 (E_RNA) where: Base-Base interactions energy: -493.962 where: short stacking energy: -201.975 Base-Backbone interact. energy: -0.866 local terms energy: -210.508786 where: bonds (distance) C4'-P energy: -32.619 bonds (distance) P-C4' energy: -36.744 flat angles C4'-P-C4' energy: -47.098 flat angles P-C4'-P energy: -29.166 tors. eta vs tors. theta energy: -64.881 Dist. restrs. and SS energy: 0.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -674.537710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.537710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.678873 (E_RNA) where: Base-Base interactions energy: -469.892 where: short stacking energy: -212.789 Base-Backbone interact. energy: -0.001 local terms energy: -204.786596 where: bonds (distance) C4'-P energy: -34.525 bonds (distance) P-C4' energy: -37.035 flat angles C4'-P-C4' energy: -37.840 flat angles P-C4'-P energy: -29.482 tors. eta vs tors. theta energy: -65.905 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: 6 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -666.396456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.396456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.823004 (E_RNA) where: Base-Base interactions energy: -477.736 where: short stacking energy: -208.194 Base-Backbone interact. energy: -0.030 local terms energy: -189.057696 where: bonds (distance) C4'-P energy: -27.607 bonds (distance) P-C4' energy: -34.895 flat angles C4'-P-C4' energy: -40.418 flat angles P-C4'-P energy: -26.414 tors. eta vs tors. theta energy: -59.723 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: 7 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -658.776035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.776035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.887967 (E_RNA) where: Base-Base interactions energy: -458.139 where: short stacking energy: -191.238 Base-Backbone interact. energy: -0.012 local terms energy: -200.737738 where: bonds (distance) C4'-P energy: -34.766 bonds (distance) P-C4' energy: -36.432 flat angles C4'-P-C4' energy: -41.991 flat angles P-C4'-P energy: -29.060 tors. eta vs tors. theta energy: -58.490 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: 6, replica: 4 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -631.226547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.226547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.644019 (E_RNA) where: Base-Base interactions energy: -450.954 where: short stacking energy: -177.522 Base-Backbone interact. energy: -0.084 local terms energy: -180.606091 where: bonds (distance) C4'-P energy: -30.282 bonds (distance) P-C4' energy: -36.731 flat angles C4'-P-C4' energy: -37.203 flat angles P-C4'-P energy: -22.189 tors. eta vs tors. theta energy: -54.201 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: 2 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -637.813741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.813741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.982068 (E_RNA) where: Base-Base interactions energy: -457.220 where: short stacking energy: -183.268 Base-Backbone interact. energy: -0.111 local terms energy: -180.651528 where: bonds (distance) C4'-P energy: -25.465 bonds (distance) P-C4' energy: -31.112 flat angles C4'-P-C4' energy: -38.320 flat angles P-C4'-P energy: -33.060 tors. eta vs tors. theta energy: -52.694 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: 8, replica: 5 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -594.415690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.415690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.911782 (E_RNA) where: Base-Base interactions energy: -408.897 where: short stacking energy: -164.552 Base-Backbone interact. energy: 0.370 local terms energy: -186.384311 where: bonds (distance) C4'-P energy: -35.924 bonds (distance) P-C4' energy: -35.161 flat angles C4'-P-C4' energy: -39.828 flat angles P-C4'-P energy: -20.848 tors. eta vs tors. theta energy: -54.623 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: 9 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -559.162046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.162046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.465539 (E_RNA) where: Base-Base interactions energy: -399.881 where: short stacking energy: -151.658 Base-Backbone interact. energy: -0.244 local terms energy: -159.340616 where: bonds (distance) C4'-P energy: -30.231 bonds (distance) P-C4' energy: -31.182 flat angles C4'-P-C4' energy: -35.231 flat angles P-C4'-P energy: -17.647 tors. eta vs tors. theta energy: -45.049 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: 1 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -573.257744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.257744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.754218 (E_RNA) where: Base-Base interactions energy: -402.888 where: short stacking energy: -170.626 Base-Backbone interact. energy: -1.103 local terms energy: -169.762672 where: bonds (distance) C4'-P energy: -28.575 bonds (distance) P-C4' energy: -28.688 flat angles C4'-P-C4' energy: -34.711 flat angles P-C4'-P energy: -22.027 tors. eta vs tors. theta energy: -55.762 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: 1, replica: 8 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -703.910252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.910252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.400572 (E_RNA) where: Base-Base interactions energy: -493.274 where: short stacking energy: -215.254 Base-Backbone interact. energy: 1.452 local terms energy: -212.578737 where: bonds (distance) C4'-P energy: -32.057 bonds (distance) P-C4' energy: -39.674 flat angles C4'-P-C4' energy: -47.601 flat angles P-C4'-P energy: -23.345 tors. eta vs tors. theta energy: -69.903 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: 2, replica: 3 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -695.015330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.015330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.158055 (E_RNA) where: Base-Base interactions energy: -488.682 where: short stacking energy: -194.803 Base-Backbone interact. energy: -0.013 local terms energy: -206.462273 where: bonds (distance) C4'-P energy: -33.026 bonds (distance) P-C4' energy: -37.569 flat angles C4'-P-C4' energy: -38.955 flat angles P-C4'-P energy: -33.243 tors. eta vs tors. theta energy: -63.669 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: 10 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -689.295855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.295855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.259066 (E_RNA) where: Base-Base interactions energy: -488.122 where: short stacking energy: -206.427 Base-Backbone interact. energy: -0.062 local terms energy: -202.075223 where: bonds (distance) C4'-P energy: -31.848 bonds (distance) P-C4' energy: -36.683 flat angles C4'-P-C4' energy: -40.021 flat angles P-C4'-P energy: -27.942 tors. eta vs tors. theta energy: -65.580 Dist. restrs. and SS energy: 0.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -681.158335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.158335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.597422 (E_RNA) where: Base-Base interactions energy: -480.824 where: short stacking energy: -198.462 Base-Backbone interact. energy: -0.456 local terms energy: -201.318065 where: bonds (distance) C4'-P energy: -34.149 bonds (distance) P-C4' energy: -33.300 flat angles C4'-P-C4' energy: -42.385 flat angles P-C4'-P energy: -28.438 tors. eta vs tors. theta energy: -63.046 Dist. restrs. and SS energy: 1.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -665.716806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.716806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.499402 (E_RNA) where: Base-Base interactions energy: -475.326 where: short stacking energy: -191.350 Base-Backbone interact. energy: -0.282 local terms energy: -190.891359 where: bonds (distance) C4'-P energy: -38.747 bonds (distance) P-C4' energy: -32.579 flat angles C4'-P-C4' energy: -39.238 flat angles P-C4'-P energy: -26.298 tors. eta vs tors. theta energy: -54.029 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: 2 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -645.282153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.282153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.726123 (E_RNA) where: Base-Base interactions energy: -455.321 where: short stacking energy: -197.921 Base-Backbone interact. energy: -0.008 local terms energy: -190.397361 where: bonds (distance) C4'-P energy: -34.197 bonds (distance) P-C4' energy: -33.017 flat angles C4'-P-C4' energy: -37.352 flat angles P-C4'-P energy: -28.139 tors. eta vs tors. theta energy: -57.692 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: 7, replica: 4 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -624.718865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.718865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.183225 (E_RNA) where: Base-Base interactions energy: -435.387 where: short stacking energy: -178.691 Base-Backbone interact. energy: -0.285 local terms energy: -189.510893 where: bonds (distance) C4'-P energy: -36.777 bonds (distance) P-C4' energy: -33.621 flat angles C4'-P-C4' energy: -38.418 flat angles P-C4'-P energy: -24.006 tors. eta vs tors. theta energy: -56.688 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: 417 Temperature: 1.250000 Total energy: -584.992256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.992256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.403277 (E_RNA) where: Base-Base interactions energy: -429.183 where: short stacking energy: -169.342 Base-Backbone interact. energy: 0.619 local terms energy: -156.839054 where: bonds (distance) C4'-P energy: -19.813 bonds (distance) P-C4' energy: -27.356 flat angles C4'-P-C4' energy: -39.460 flat angles P-C4'-P energy: -19.755 tors. eta vs tors. theta energy: -50.455 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -577.096355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.096355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.547856 (E_RNA) where: Base-Base interactions energy: -404.530 where: short stacking energy: -153.118 Base-Backbone interact. energy: 2.606 local terms energy: -175.623025 where: bonds (distance) C4'-P energy: -39.458 bonds (distance) P-C4' energy: -34.712 flat angles C4'-P-C4' energy: -33.737 flat angles P-C4'-P energy: -25.054 tors. eta vs tors. theta energy: -42.662 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: 1 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -537.308844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.308844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.270303 (E_RNA) where: Base-Base interactions energy: -395.186 where: short stacking energy: -155.824 Base-Backbone interact. energy: -0.494 local terms energy: -142.590546 where: bonds (distance) C4'-P energy: -22.156 bonds (distance) P-C4' energy: -31.117 flat angles C4'-P-C4' energy: -32.511 flat angles P-C4'-P energy: -13.877 tors. eta vs tors. theta energy: -42.930 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: 1, replica: 8 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -713.212377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.212377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.398992 (E_RNA) where: Base-Base interactions energy: -491.437 where: short stacking energy: -214.406 Base-Backbone interact. energy: -0.037 local terms energy: -221.924703 where: bonds (distance) C4'-P energy: -37.228 bonds (distance) P-C4' energy: -41.556 flat angles C4'-P-C4' energy: -42.013 flat angles P-C4'-P energy: -32.812 tors. eta vs tors. theta energy: -68.315 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: 3 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -687.278824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.278824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.489491 (E_RNA) where: Base-Base interactions energy: -487.463 where: short stacking energy: -193.931 Base-Backbone interact. energy: -0.102 local terms energy: -199.924659 where: bonds (distance) C4'-P energy: -39.172 bonds (distance) P-C4' energy: -30.165 flat angles C4'-P-C4' energy: -39.707 flat angles P-C4'-P energy: -32.420 tors. eta vs tors. theta energy: -58.460 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -681.868434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.868434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.032037 (E_RNA) where: Base-Base interactions energy: -472.195 where: short stacking energy: -185.046 Base-Backbone interact. energy: -0.300 local terms energy: -209.537663 where: bonds (distance) C4'-P energy: -41.487 bonds (distance) P-C4' energy: -36.820 flat angles C4'-P-C4' energy: -42.501 flat angles P-C4'-P energy: -24.907 tors. eta vs tors. theta energy: -63.822 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: 6 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -676.544067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.544067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.078882 (E_RNA) where: Base-Base interactions energy: -482.473 where: short stacking energy: -192.534 Base-Backbone interact. energy: -0.898 local terms energy: -193.707801 where: bonds (distance) C4'-P energy: -33.975 bonds (distance) P-C4' energy: -36.979 flat angles C4'-P-C4' energy: -38.896 flat angles P-C4'-P energy: -20.894 tors. eta vs tors. theta energy: -62.964 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: 7 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -639.357098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.357098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.981801 (E_RNA) where: Base-Base interactions energy: -450.714 where: short stacking energy: -178.466 Base-Backbone interact. energy: -0.962 local terms energy: -188.306208 where: bonds (distance) C4'-P energy: -30.080 bonds (distance) P-C4' energy: -37.268 flat angles C4'-P-C4' energy: -45.847 flat angles P-C4'-P energy: -23.406 tors. eta vs tors. theta energy: -51.706 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: 6, replica: 2 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -651.486711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.486711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.184284 (E_RNA) where: Base-Base interactions energy: -469.303 where: short stacking energy: -176.259 Base-Backbone interact. energy: -0.210 local terms energy: -182.670699 where: bonds (distance) C4'-P energy: -38.094 bonds (distance) P-C4' energy: -26.432 flat angles C4'-P-C4' energy: -35.852 flat angles P-C4'-P energy: -24.586 tors. eta vs tors. theta energy: -57.707 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -595.514725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.514725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.892945 (E_RNA) where: Base-Base interactions energy: -423.769 where: short stacking energy: -167.770 Base-Backbone interact. energy: 0.945 local terms energy: -173.069574 where: bonds (distance) C4'-P energy: -38.502 bonds (distance) P-C4' energy: -32.151 flat angles C4'-P-C4' energy: -38.585 flat angles P-C4'-P energy: -20.722 tors. eta vs tors. theta energy: -43.110 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: 8, replica: 4 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -608.826170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.826170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.055495 (E_RNA) where: Base-Base interactions energy: -445.554 where: short stacking energy: -173.595 Base-Backbone interact. energy: -0.187 local terms energy: -164.313561 where: bonds (distance) C4'-P energy: -26.452 bonds (distance) P-C4' energy: -24.807 flat angles C4'-P-C4' energy: -32.969 flat angles P-C4'-P energy: -26.274 tors. eta vs tors. theta energy: -53.811 Dist. restrs. and SS energy: 1.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -598.033897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.033897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.986197 (E_RNA) where: Base-Base interactions energy: -417.796 where: short stacking energy: -171.599 Base-Backbone interact. energy: -0.609 local terms energy: -180.581743 where: bonds (distance) C4'-P energy: -33.527 bonds (distance) P-C4' energy: -32.778 flat angles C4'-P-C4' energy: -37.170 flat angles P-C4'-P energy: -24.425 tors. eta vs tors. theta energy: -52.683 Dist. restrs. and SS energy: 0.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -563.705644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.705644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.570974 (E_RNA) where: Base-Base interactions energy: -386.705 where: short stacking energy: -149.149 Base-Backbone interact. energy: -0.374 local terms energy: -177.492334 where: bonds (distance) C4'-P energy: -32.789 bonds (distance) P-C4' energy: -32.860 flat angles C4'-P-C4' energy: -33.489 flat angles P-C4'-P energy: -25.441 tors. eta vs tors. theta energy: -52.913 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: 1, replica: 8 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -708.107896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.107896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.396192 (E_RNA) where: Base-Base interactions energy: -499.862 where: short stacking energy: -210.983 Base-Backbone interact. energy: -0.026 local terms energy: -208.508096 where: bonds (distance) C4'-P energy: -33.707 bonds (distance) P-C4' energy: -39.754 flat angles C4'-P-C4' energy: -41.871 flat angles P-C4'-P energy: -31.174 tors. eta vs tors. theta energy: -62.002 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -703.255778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.255778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.461970 (E_RNA) where: Base-Base interactions energy: -494.627 where: short stacking energy: -210.394 Base-Backbone interact. energy: -0.011 local terms energy: -208.824612 where: bonds (distance) C4'-P energy: -35.850 bonds (distance) P-C4' energy: -36.131 flat angles C4'-P-C4' energy: -43.822 flat angles P-C4'-P energy: -26.929 tors. eta vs tors. theta energy: -66.093 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: 10 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -670.532829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.532829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.693811 (E_RNA) where: Base-Base interactions energy: -475.426 where: short stacking energy: -192.152 Base-Backbone interact. energy: -0.271 local terms energy: -194.996281 where: bonds (distance) C4'-P energy: -41.987 bonds (distance) P-C4' energy: -31.073 flat angles C4'-P-C4' energy: -41.797 flat angles P-C4'-P energy: -25.778 tors. eta vs tors. theta energy: -54.362 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: 4, replica: 6 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -672.769429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.769429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.215487 (E_RNA) where: Base-Base interactions energy: -478.063 where: short stacking energy: -213.279 Base-Backbone interact. energy: -0.266 local terms energy: -194.886919 where: bonds (distance) C4'-P energy: -31.415 bonds (distance) P-C4' energy: -34.382 flat angles C4'-P-C4' energy: -39.147 flat angles P-C4'-P energy: -23.832 tors. eta vs tors. theta energy: -66.111 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: 7 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -634.706272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.706272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.123286 (E_RNA) where: Base-Base interactions energy: -443.735 where: short stacking energy: -185.887 Base-Backbone interact. energy: -0.379 local terms energy: -191.009599 where: bonds (distance) C4'-P energy: -34.123 bonds (distance) P-C4' energy: -30.676 flat angles C4'-P-C4' energy: -39.392 flat angles P-C4'-P energy: -32.057 tors. eta vs tors. theta energy: -54.762 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: 6, replica: 2 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -656.932516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.932516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.335875 (E_RNA) where: Base-Base interactions energy: -462.805 where: short stacking energy: -196.054 Base-Backbone interact. energy: -0.311 local terms energy: -194.219690 where: bonds (distance) C4'-P energy: -30.913 bonds (distance) P-C4' energy: -38.839 flat angles C4'-P-C4' energy: -37.166 flat angles P-C4'-P energy: -25.658 tors. eta vs tors. theta energy: -61.643 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: 7, replica: 5 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -605.856446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.856446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.451492 (E_RNA) where: Base-Base interactions energy: -424.170 where: short stacking energy: -181.697 Base-Backbone interact. energy: -0.109 local terms energy: -182.172436 where: bonds (distance) C4'-P energy: -29.026 bonds (distance) P-C4' energy: -31.874 flat angles C4'-P-C4' energy: -40.748 flat angles P-C4'-P energy: -27.668 tors. eta vs tors. theta energy: -52.856 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: 8, replica: 4 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -593.365105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.365105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.714086 (E_RNA) where: Base-Base interactions energy: -432.569 where: short stacking energy: -182.410 Base-Backbone interact. energy: -0.008 local terms energy: -161.137076 where: bonds (distance) C4'-P energy: -30.051 bonds (distance) P-C4' energy: -28.669 flat angles C4'-P-C4' energy: -35.822 flat angles P-C4'-P energy: -16.900 tors. eta vs tors. theta energy: -49.695 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: 1 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -581.561258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.561258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.074153 (E_RNA) where: Base-Base interactions energy: -419.239 where: short stacking energy: -163.651 Base-Backbone interact. energy: -0.391 local terms energy: -162.443470 where: bonds (distance) C4'-P energy: -28.123 bonds (distance) P-C4' energy: -29.479 flat angles C4'-P-C4' energy: -34.852 flat angles P-C4'-P energy: -22.543 tors. eta vs tors. theta energy: -47.446 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: 9 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -574.065079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.065079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.928903 (E_RNA) where: Base-Base interactions energy: -421.585 where: short stacking energy: -167.964 Base-Backbone interact. energy: 1.201 local terms energy: -154.544165 where: bonds (distance) C4'-P energy: -21.119 bonds (distance) P-C4' energy: -29.614 flat angles C4'-P-C4' energy: -27.064 flat angles P-C4'-P energy: -21.607 tors. eta vs tors. theta energy: -55.140 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: 1, replica: 3 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -701.575704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.575704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.066290 (E_RNA) where: Base-Base interactions energy: -485.672 where: short stacking energy: -206.139 Base-Backbone interact. energy: -0.072 local terms energy: -216.322548 where: bonds (distance) C4'-P energy: -37.778 bonds (distance) P-C4' energy: -38.700 flat angles C4'-P-C4' energy: -39.772 flat angles P-C4'-P energy: -30.803 tors. eta vs tors. theta energy: -69.270 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: 8 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -695.496626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.496626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.011768 (E_RNA) where: Base-Base interactions energy: -483.956 where: short stacking energy: -207.480 Base-Backbone interact. energy: -1.040 local terms energy: -211.015507 where: bonds (distance) C4'-P energy: -36.994 bonds (distance) P-C4' energy: -38.306 flat angles C4'-P-C4' energy: -45.020 flat angles P-C4'-P energy: -29.294 tors. eta vs tors. theta energy: -61.402 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -680.363769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.363769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.659160 (E_RNA) where: Base-Base interactions energy: -485.728 where: short stacking energy: -206.312 Base-Backbone interact. energy: -0.098 local terms energy: -194.832867 where: bonds (distance) C4'-P energy: -23.890 bonds (distance) P-C4' energy: -35.840 flat angles C4'-P-C4' energy: -43.526 flat angles P-C4'-P energy: -29.884 tors. eta vs tors. theta energy: -61.693 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -683.850907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.850907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.322725 (E_RNA) where: Base-Base interactions energy: -483.996 where: short stacking energy: -194.031 Base-Backbone interact. energy: -0.049 local terms energy: -200.277438 where: bonds (distance) C4'-P energy: -29.171 bonds (distance) P-C4' energy: -36.495 flat angles C4'-P-C4' energy: -41.474 flat angles P-C4'-P energy: -31.398 tors. eta vs tors. theta energy: -61.738 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: 7 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -650.129075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.129075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.319386 (E_RNA) where: Base-Base interactions energy: -463.367 where: short stacking energy: -191.294 Base-Backbone interact. energy: -0.210 local terms energy: -186.742499 where: bonds (distance) C4'-P energy: -26.100 bonds (distance) P-C4' energy: -40.646 flat angles C4'-P-C4' energy: -37.373 flat angles P-C4'-P energy: -22.725 tors. eta vs tors. theta energy: -59.898 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: 2 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -638.924754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.924754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.040441 (E_RNA) where: Base-Base interactions energy: -430.872 where: short stacking energy: -182.593 Base-Backbone interact. energy: 1.257 local terms energy: -210.424951 where: bonds (distance) C4'-P energy: -39.799 bonds (distance) P-C4' energy: -40.246 flat angles C4'-P-C4' energy: -37.961 flat angles P-C4'-P energy: -32.804 tors. eta vs tors. theta energy: -59.615 Dist. restrs. and SS energy: 1.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -615.328303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.328303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.669843 (E_RNA) where: Base-Base interactions energy: -437.875 where: short stacking energy: -180.727 Base-Backbone interact. energy: -0.530 local terms energy: -177.264844 where: bonds (distance) C4'-P energy: -33.654 bonds (distance) P-C4' energy: -33.901 flat angles C4'-P-C4' energy: -34.682 flat angles P-C4'-P energy: -22.818 tors. eta vs tors. theta energy: -52.210 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: 4 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -602.015185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.015185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.790778 (E_RNA) where: Base-Base interactions energy: -424.494 where: short stacking energy: -161.923 Base-Backbone interact. energy: -0.410 local terms energy: -177.887028 where: bonds (distance) C4'-P energy: -34.850 bonds (distance) P-C4' energy: -32.080 flat angles C4'-P-C4' energy: -43.434 flat angles P-C4'-P energy: -23.054 tors. eta vs tors. theta energy: -44.469 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: 9, replica: 9 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -589.384963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.384963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.808381 (E_RNA) where: Base-Base interactions energy: -420.701 where: short stacking energy: -171.150 Base-Backbone interact. energy: -0.511 local terms energy: -168.596735 where: bonds (distance) C4'-P energy: -20.401 bonds (distance) P-C4' energy: -33.206 flat angles C4'-P-C4' energy: -37.277 flat angles P-C4'-P energy: -25.625 tors. eta vs tors. theta energy: -52.087 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: 1 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -549.335672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.335672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.776083 (E_RNA) where: Base-Base interactions energy: -376.809 where: short stacking energy: -152.140 Base-Backbone interact. energy: 0.306 local terms energy: -174.273452 where: bonds (distance) C4'-P energy: -38.817 bonds (distance) P-C4' energy: -27.311 flat angles C4'-P-C4' energy: -36.673 flat angles P-C4'-P energy: -23.960 tors. eta vs tors. theta energy: -47.512 Dist. restrs. and SS energy: 1.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -707.404849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.404849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.504230 (E_RNA) where: Base-Base interactions energy: -492.155 where: short stacking energy: -217.308 Base-Backbone interact. energy: -0.038 local terms energy: -215.310722 where: bonds (distance) C4'-P energy: -36.206 bonds (distance) P-C4' energy: -39.645 flat angles C4'-P-C4' energy: -41.634 flat angles P-C4'-P energy: -29.732 tors. eta vs tors. theta energy: -68.094 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: 8 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -685.985669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.985669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.545924 (E_RNA) where: Base-Base interactions energy: -490.592 where: short stacking energy: -204.220 Base-Backbone interact. energy: 0.697 local terms energy: -196.650134 where: bonds (distance) C4'-P energy: -29.662 bonds (distance) P-C4' energy: -35.829 flat angles C4'-P-C4' energy: -42.655 flat angles P-C4'-P energy: -26.373 tors. eta vs tors. theta energy: -62.131 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: 6 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -676.610011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.610011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.267326 (E_RNA) where: Base-Base interactions energy: -486.771 where: short stacking energy: -196.774 Base-Backbone interact. energy: 0.681 local terms energy: -191.177890 where: bonds (distance) C4'-P energy: -37.575 bonds (distance) P-C4' energy: -32.078 flat angles C4'-P-C4' energy: -40.980 flat angles P-C4'-P energy: -26.337 tors. eta vs tors. theta energy: -54.207 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: 4, replica: 10 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -667.430791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.430791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.529099 (E_RNA) where: Base-Base interactions energy: -475.103 where: short stacking energy: -190.127 Base-Backbone interact. energy: 1.689 local terms energy: -194.115103 where: bonds (distance) C4'-P energy: -35.746 bonds (distance) P-C4' energy: -29.795 flat angles C4'-P-C4' energy: -41.786 flat angles P-C4'-P energy: -25.445 tors. eta vs tors. theta energy: -61.343 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -649.443092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.443092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.259282 (E_RNA) where: Base-Base interactions energy: -461.005 where: short stacking energy: -193.396 Base-Backbone interact. energy: 0.730 local terms energy: -189.983950 where: bonds (distance) C4'-P energy: -37.043 bonds (distance) P-C4' energy: -35.108 flat angles C4'-P-C4' energy: -35.730 flat angles P-C4'-P energy: -25.811 tors. eta vs tors. theta energy: -56.292 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: 421 Temperature: 1.150000 Total energy: -629.754762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.754762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.943636 (E_RNA) where: Base-Base interactions energy: -455.649 where: short stacking energy: -186.260 Base-Backbone interact. energy: 0.721 local terms energy: -175.016010 where: bonds (distance) C4'-P energy: -28.301 bonds (distance) P-C4' energy: -36.257 flat angles C4'-P-C4' energy: -32.242 flat angles P-C4'-P energy: -24.151 tors. eta vs tors. theta energy: -54.065 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: 421 Temperature: 1.200000 Total energy: -618.321678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.321678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.549863 (E_RNA) where: Base-Base interactions energy: -437.449 where: short stacking energy: -176.685 Base-Backbone interact. energy: -0.980 local terms energy: -180.120645 where: bonds (distance) C4'-P energy: -31.678 bonds (distance) P-C4' energy: -33.322 flat angles C4'-P-C4' energy: -29.968 flat angles P-C4'-P energy: -26.101 tors. eta vs tors. theta energy: -59.052 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: 9 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -598.733263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.733263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.833492 (E_RNA) where: Base-Base interactions energy: -433.896 where: short stacking energy: -168.113 Base-Backbone interact. energy: 1.941 local terms energy: -166.878031 where: bonds (distance) C4'-P energy: -34.760 bonds (distance) P-C4' energy: -28.806 flat angles C4'-P-C4' energy: -38.925 flat angles P-C4'-P energy: -19.829 tors. eta vs tors. theta energy: -44.559 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: 9, replica: 4 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -594.948267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.948267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.314118 (E_RNA) where: Base-Base interactions energy: -420.990 where: short stacking energy: -174.259 Base-Backbone interact. energy: -0.270 local terms energy: -174.054814 where: bonds (distance) C4'-P energy: -33.871 bonds (distance) P-C4' energy: -29.479 flat angles C4'-P-C4' energy: -33.087 flat angles P-C4'-P energy: -26.788 tors. eta vs tors. theta energy: -50.830 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: 10, replica: 1 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -558.436133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.436133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.511969 (E_RNA) where: Base-Base interactions energy: -406.372 where: short stacking energy: -157.219 Base-Backbone interact. energy: -0.340 local terms energy: -151.799888 where: bonds (distance) C4'-P energy: -30.891 bonds (distance) P-C4' energy: -19.041 flat angles C4'-P-C4' energy: -27.859 flat angles P-C4'-P energy: -23.955 tors. eta vs tors. theta energy: -50.054 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: 1, replica: 8 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -701.316287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.316287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.835053 (E_RNA) where: Base-Base interactions energy: -490.404 where: short stacking energy: -202.231 Base-Backbone interact. energy: -0.270 local terms energy: -211.161893 where: bonds (distance) C4'-P energy: -38.470 bonds (distance) P-C4' energy: -30.005 flat angles C4'-P-C4' energy: -42.886 flat angles P-C4'-P energy: -36.366 tors. eta vs tors. theta energy: -63.435 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -715.002491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.002491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.231445 (E_RNA) where: Base-Base interactions energy: -500.002 where: short stacking energy: -212.068 Base-Backbone interact. energy: -0.095 local terms energy: -215.134704 where: bonds (distance) C4'-P energy: -37.393 bonds (distance) P-C4' energy: -31.841 flat angles C4'-P-C4' energy: -47.622 flat angles P-C4'-P energy: -34.334 tors. eta vs tors. theta energy: -63.945 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: 10 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -667.314632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.314632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.005879 (E_RNA) where: Base-Base interactions energy: -470.220 where: short stacking energy: -184.794 Base-Backbone interact. energy: -0.179 local terms energy: -197.606506 where: bonds (distance) C4'-P energy: -36.094 bonds (distance) P-C4' energy: -39.346 flat angles C4'-P-C4' energy: -36.511 flat angles P-C4'-P energy: -28.178 tors. eta vs tors. theta energy: -57.478 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -667.590014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.590014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.901854 (E_RNA) where: Base-Base interactions energy: -468.245 where: short stacking energy: -197.275 Base-Backbone interact. energy: -0.119 local terms energy: -199.537898 where: bonds (distance) C4'-P energy: -32.077 bonds (distance) P-C4' energy: -34.649 flat angles C4'-P-C4' energy: -38.421 flat angles P-C4'-P energy: -28.247 tors. eta vs tors. theta energy: -66.144 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: 2 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -666.953763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.953763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.296335 (E_RNA) where: Base-Base interactions energy: -472.277 where: short stacking energy: -190.604 Base-Backbone interact. energy: -0.102 local terms energy: -195.916919 where: bonds (distance) C4'-P energy: -29.296 bonds (distance) P-C4' energy: -40.276 flat angles C4'-P-C4' energy: -36.122 flat angles P-C4'-P energy: -28.189 tors. eta vs tors. theta energy: -62.034 Dist. restrs. and SS energy: 1.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -649.958370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.958370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.136627 (E_RNA) where: Base-Base interactions energy: -455.128 where: short stacking energy: -185.009 Base-Backbone interact. energy: -0.066 local terms energy: -194.943025 where: bonds (distance) C4'-P energy: -26.636 bonds (distance) P-C4' energy: -40.142 flat angles C4'-P-C4' energy: -39.972 flat angles P-C4'-P energy: -28.343 tors. eta vs tors. theta energy: -59.850 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: 7, replica: 5 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -627.637064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.637064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.674197 (E_RNA) where: Base-Base interactions energy: -435.403 where: short stacking energy: -182.115 Base-Backbone interact. energy: -0.112 local terms energy: -193.159599 where: bonds (distance) C4'-P energy: -30.215 bonds (distance) P-C4' energy: -34.105 flat angles C4'-P-C4' energy: -45.667 flat angles P-C4'-P energy: -27.505 tors. eta vs tors. theta energy: -55.668 Dist. restrs. and SS energy: 1.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -582.618042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.618042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.430988 (E_RNA) where: Base-Base interactions energy: -405.917 where: short stacking energy: -143.114 Base-Backbone interact. energy: -0.373 local terms energy: -177.140815 where: bonds (distance) C4'-P energy: -37.683 bonds (distance) P-C4' energy: -29.986 flat angles C4'-P-C4' energy: -36.918 flat angles P-C4'-P energy: -30.855 tors. eta vs tors. theta energy: -41.700 Dist. restrs. and SS energy: 0.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -573.407888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.407888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.693085 (E_RNA) where: Base-Base interactions energy: -401.788 where: short stacking energy: -165.474 Base-Backbone interact. energy: -0.287 local terms energy: -171.618009 where: bonds (distance) C4'-P energy: -33.053 bonds (distance) P-C4' energy: -33.169 flat angles C4'-P-C4' energy: -44.515 flat angles P-C4'-P energy: -11.753 tors. eta vs tors. theta energy: -49.129 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: 10, replica: 1 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -545.675388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.675388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.158568 (E_RNA) where: Base-Base interactions energy: -386.596 where: short stacking energy: -144.824 Base-Backbone interact. energy: -0.302 local terms energy: -160.260399 where: bonds (distance) C4'-P energy: -23.220 bonds (distance) P-C4' energy: -33.047 flat angles C4'-P-C4' energy: -31.861 flat angles P-C4'-P energy: -27.576 tors. eta vs tors. theta energy: -44.557 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: 1, replica: 8 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -706.723831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.723831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.848560 (E_RNA) where: Base-Base interactions energy: -481.740 where: short stacking energy: -209.229 Base-Backbone interact. energy: -0.003 local terms energy: -225.104931 where: bonds (distance) C4'-P energy: -34.368 bonds (distance) P-C4' energy: -38.776 flat angles C4'-P-C4' energy: -48.308 flat angles P-C4'-P energy: -35.358 tors. eta vs tors. theta energy: -68.295 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: 2, replica: 10 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -689.447668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.447668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.735437 (E_RNA) where: Base-Base interactions energy: -470.558 where: short stacking energy: -198.651 Base-Backbone interact. energy: -0.446 local terms energy: -218.731760 where: bonds (distance) C4'-P energy: -33.832 bonds (distance) P-C4' energy: -41.097 flat angles C4'-P-C4' energy: -46.025 flat angles P-C4'-P energy: -34.541 tors. eta vs tors. theta energy: -63.236 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -695.466487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.466487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.822546 (E_RNA) where: Base-Base interactions energy: -480.890 where: short stacking energy: -200.179 Base-Backbone interact. energy: -0.196 local terms energy: -214.736885 where: bonds (distance) C4'-P energy: -41.077 bonds (distance) P-C4' energy: -41.188 flat angles C4'-P-C4' energy: -40.078 flat angles P-C4'-P energy: -28.468 tors. eta vs tors. theta energy: -63.926 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: 2 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -678.942416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.942416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.223788 (E_RNA) where: Base-Base interactions energy: -481.450 where: short stacking energy: -198.122 Base-Backbone interact. energy: -0.058 local terms energy: -197.716418 where: bonds (distance) C4'-P energy: -24.840 bonds (distance) P-C4' energy: -38.762 flat angles C4'-P-C4' energy: -41.051 flat angles P-C4'-P energy: -32.091 tors. eta vs tors. theta energy: -60.972 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: 6 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -666.575146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.575146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.875218 (E_RNA) where: Base-Base interactions energy: -483.007 where: short stacking energy: -202.272 Base-Backbone interact. energy: -0.291 local terms energy: -184.577003 where: bonds (distance) C4'-P energy: -30.524 bonds (distance) P-C4' energy: -26.825 flat angles C4'-P-C4' energy: -40.380 flat angles P-C4'-P energy: -28.081 tors. eta vs tors. theta energy: -58.767 Dist. restrs. and SS energy: 1.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -648.991227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.991227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.392041 (E_RNA) where: Base-Base interactions energy: -461.603 where: short stacking energy: -189.564 Base-Backbone interact. energy: -0.061 local terms energy: -187.727920 where: bonds (distance) C4'-P energy: -34.321 bonds (distance) P-C4' energy: -30.703 flat angles C4'-P-C4' energy: -37.860 flat angles P-C4'-P energy: -27.541 tors. eta vs tors. theta energy: -57.303 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: 423 Temperature: 1.200000 Total energy: -629.920552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.920552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.140097 (E_RNA) where: Base-Base interactions energy: -423.491 where: short stacking energy: -175.815 Base-Backbone interact. energy: 0.103 local terms energy: -206.751676 where: bonds (distance) C4'-P energy: -38.445 bonds (distance) P-C4' energy: -32.977 flat angles C4'-P-C4' energy: -42.341 flat angles P-C4'-P energy: -34.462 tors. eta vs tors. theta energy: -58.527 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: 4 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -555.790672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.790672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.233951 (E_RNA) where: Base-Base interactions energy: -407.065 where: short stacking energy: -169.628 Base-Backbone interact. energy: 0.849 local terms energy: -150.017991 where: bonds (distance) C4'-P energy: -19.064 bonds (distance) P-C4' energy: -31.133 flat angles C4'-P-C4' energy: -31.673 flat angles P-C4'-P energy: -19.606 tors. eta vs tors. theta energy: -48.542 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: 9 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -572.700643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.700643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.773927 (E_RNA) where: Base-Base interactions energy: -407.804 where: short stacking energy: -164.265 Base-Backbone interact. energy: -0.067 local terms energy: -164.902891 where: bonds (distance) C4'-P energy: -27.724 bonds (distance) P-C4' energy: -26.761 flat angles C4'-P-C4' energy: -39.411 flat angles P-C4'-P energy: -22.443 tors. eta vs tors. theta energy: -48.564 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: 10, replica: 1 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -544.270050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.270050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.763694 (E_RNA) where: Base-Base interactions energy: -387.566 where: short stacking energy: -149.348 Base-Backbone interact. energy: 0.164 local terms energy: -157.361768 where: bonds (distance) C4'-P energy: -26.167 bonds (distance) P-C4' energy: -27.415 flat angles C4'-P-C4' energy: -34.053 flat angles P-C4'-P energy: -21.599 tors. eta vs tors. theta energy: -48.128 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -710.273036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.273036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.741106 (E_RNA) where: Base-Base interactions energy: -500.092 where: short stacking energy: -210.625 Base-Backbone interact. energy: 1.708 local terms energy: -212.356425 where: bonds (distance) C4'-P energy: -36.770 bonds (distance) P-C4' energy: -37.386 flat angles C4'-P-C4' energy: -42.539 flat angles P-C4'-P energy: -28.310 tors. eta vs tors. theta energy: -67.351 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -696.044675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.044675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.367228 (E_RNA) where: Base-Base interactions energy: -489.690 where: short stacking energy: -204.088 Base-Backbone interact. energy: -0.593 local terms energy: -206.083725 where: bonds (distance) C4'-P energy: -33.602 bonds (distance) P-C4' energy: -36.463 flat angles C4'-P-C4' energy: -45.241 flat angles P-C4'-P energy: -28.479 tors. eta vs tors. theta energy: -62.299 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: 3, replica: 2 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -688.823455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.823455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.265942 (E_RNA) where: Base-Base interactions energy: -479.798 where: short stacking energy: -197.705 Base-Backbone interact. energy: -0.065 local terms energy: -209.402487 where: bonds (distance) C4'-P energy: -33.995 bonds (distance) P-C4' energy: -40.281 flat angles C4'-P-C4' energy: -40.714 flat angles P-C4'-P energy: -31.951 tors. eta vs tors. theta energy: -62.462 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: 424 Temperature: 1.050000 Total energy: -673.205063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.205063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.442561 (E_RNA) where: Base-Base interactions energy: -477.570 where: short stacking energy: -197.209 Base-Backbone interact. energy: -0.017 local terms energy: -195.855419 where: bonds (distance) C4'-P energy: -32.613 bonds (distance) P-C4' energy: -31.700 flat angles C4'-P-C4' energy: -42.962 flat angles P-C4'-P energy: -23.780 tors. eta vs tors. theta energy: -64.802 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: 7 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -654.297865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.297865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.608400 (E_RNA) where: Base-Base interactions energy: -463.342 where: short stacking energy: -201.380 Base-Backbone interact. energy: -0.167 local terms energy: -191.099017 where: bonds (distance) C4'-P energy: -32.309 bonds (distance) P-C4' energy: -38.533 flat angles C4'-P-C4' energy: -34.026 flat angles P-C4'-P energy: -22.796 tors. eta vs tors. theta energy: -63.435 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: 6, replica: 6 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -650.121510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.121510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.523437 (E_RNA) where: Base-Base interactions energy: -451.486 where: short stacking energy: -190.073 Base-Backbone interact. energy: -0.014 local terms energy: -199.024027 where: bonds (distance) C4'-P energy: -27.057 bonds (distance) P-C4' energy: -37.469 flat angles C4'-P-C4' energy: -43.422 flat angles P-C4'-P energy: -27.890 tors. eta vs tors. theta energy: -63.186 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: 4 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -595.386300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.386300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.157608 (E_RNA) where: Base-Base interactions energy: -418.307 where: short stacking energy: -167.897 Base-Backbone interact. energy: -0.114 local terms energy: -177.736952 where: bonds (distance) C4'-P energy: -29.950 bonds (distance) P-C4' energy: -32.283 flat angles C4'-P-C4' energy: -38.318 flat angles P-C4'-P energy: -26.686 tors. eta vs tors. theta energy: -50.501 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -605.637250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.637250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.253021 (E_RNA) where: Base-Base interactions energy: -419.350 where: short stacking energy: -173.263 Base-Backbone interact. energy: -0.967 local terms energy: -185.936118 where: bonds (distance) C4'-P energy: -37.139 bonds (distance) P-C4' energy: -37.384 flat angles C4'-P-C4' energy: -33.595 flat angles P-C4'-P energy: -22.923 tors. eta vs tors. theta energy: -54.895 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: 9 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -573.410637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.410637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.988077 (E_RNA) where: Base-Base interactions energy: -413.402 where: short stacking energy: -159.173 Base-Backbone interact. energy: 0.177 local terms energy: -160.763634 where: bonds (distance) C4'-P energy: -32.513 bonds (distance) P-C4' energy: -29.048 flat angles C4'-P-C4' energy: -33.181 flat angles P-C4'-P energy: -16.339 tors. eta vs tors. theta energy: -49.683 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -539.720740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.720740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.895813 (E_RNA) where: Base-Base interactions energy: -387.338 where: short stacking energy: -151.965 Base-Backbone interact. energy: -0.244 local terms energy: -153.313561 where: bonds (distance) C4'-P energy: -29.292 bonds (distance) P-C4' energy: -30.040 flat angles C4'-P-C4' energy: -39.761 flat angles P-C4'-P energy: -16.435 tors. eta vs tors. theta energy: -37.785 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: 8 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -710.895535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.895535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.998514 (E_RNA) where: Base-Base interactions energy: -507.037 where: short stacking energy: -215.287 Base-Backbone interact. energy: -0.621 local terms energy: -203.340540 where: bonds (distance) C4'-P energy: -30.066 bonds (distance) P-C4' energy: -39.609 flat angles C4'-P-C4' energy: -42.585 flat angles P-C4'-P energy: -27.219 tors. eta vs tors. theta energy: -63.861 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: 2 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -692.690152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.690152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.840923 (E_RNA) where: Base-Base interactions energy: -490.068 where: short stacking energy: -202.301 Base-Backbone interact. energy: -0.705 local terms energy: -202.067289 where: bonds (distance) C4'-P energy: -41.106 bonds (distance) P-C4' energy: -28.199 flat angles C4'-P-C4' energy: -41.594 flat angles P-C4'-P energy: -25.677 tors. eta vs tors. theta energy: -65.492 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: 10 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -687.168765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.168765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.351532 (E_RNA) where: Base-Base interactions energy: -482.329 where: short stacking energy: -205.219 Base-Backbone interact. energy: -0.382 local terms energy: -204.641090 where: bonds (distance) C4'-P energy: -31.523 bonds (distance) P-C4' energy: -37.133 flat angles C4'-P-C4' energy: -41.183 flat angles P-C4'-P energy: -30.404 tors. eta vs tors. theta energy: -64.399 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: 3 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -680.671878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.671878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.342801 (E_RNA) where: Base-Base interactions energy: -470.565 where: short stacking energy: -220.510 Base-Backbone interact. energy: -0.026 local terms energy: -210.752342 where: bonds (distance) C4'-P energy: -35.602 bonds (distance) P-C4' energy: -35.447 flat angles C4'-P-C4' energy: -44.604 flat angles P-C4'-P energy: -27.791 tors. eta vs tors. theta energy: -67.308 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: 7 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -660.502491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.502491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.685410 (E_RNA) where: Base-Base interactions energy: -464.830 where: short stacking energy: -196.315 Base-Backbone interact. energy: -0.063 local terms energy: -195.792325 where: bonds (distance) C4'-P energy: -35.111 bonds (distance) P-C4' energy: -35.519 flat angles C4'-P-C4' energy: -41.181 flat angles P-C4'-P energy: -23.819 tors. eta vs tors. theta energy: -60.162 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: 6, replica: 6 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -634.691331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.691331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.504522 (E_RNA) where: Base-Base interactions energy: -455.154 where: short stacking energy: -183.771 Base-Backbone interact. energy: -0.126 local terms energy: -180.224447 where: bonds (distance) C4'-P energy: -29.358 bonds (distance) P-C4' energy: -26.849 flat angles C4'-P-C4' energy: -37.220 flat angles P-C4'-P energy: -27.853 tors. eta vs tors. theta energy: -58.944 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: 7, replica: 4 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -596.403905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.403905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.933250 (E_RNA) where: Base-Base interactions energy: -428.283 where: short stacking energy: -172.865 Base-Backbone interact. energy: 0.783 local terms energy: -169.433577 where: bonds (distance) C4'-P energy: -27.677 bonds (distance) P-C4' energy: -30.704 flat angles C4'-P-C4' energy: -40.347 flat angles P-C4'-P energy: -22.828 tors. eta vs tors. theta energy: -47.878 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: 425 Temperature: 1.250000 Total energy: -627.961146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.961146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.932291 (E_RNA) where: Base-Base interactions energy: -445.756 where: short stacking energy: -185.031 Base-Backbone interact. energy: -0.031 local terms energy: -183.145302 where: bonds (distance) C4'-P energy: -22.124 bonds (distance) P-C4' energy: -33.488 flat angles C4'-P-C4' energy: -38.366 flat angles P-C4'-P energy: -23.633 tors. eta vs tors. theta energy: -65.534 Dist. restrs. and SS energy: 0.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -565.225904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.225904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.591766 (E_RNA) where: Base-Base interactions energy: -394.583 where: short stacking energy: -147.795 Base-Backbone interact. energy: -0.316 local terms energy: -170.692804 where: bonds (distance) C4'-P energy: -36.793 bonds (distance) P-C4' energy: -26.972 flat angles C4'-P-C4' energy: -33.082 flat angles P-C4'-P energy: -30.165 tors. eta vs tors. theta energy: -43.680 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: 10, replica: 1 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -542.557169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.557169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.019171 (E_RNA) where: Base-Base interactions energy: -378.123 where: short stacking energy: -148.404 Base-Backbone interact. energy: 1.651 local terms energy: -166.547013 where: bonds (distance) C4'-P energy: -36.322 bonds (distance) P-C4' energy: -33.939 flat angles C4'-P-C4' energy: -33.942 flat angles P-C4'-P energy: -23.656 tors. eta vs tors. theta energy: -38.689 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: 2 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -707.786336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.786336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.410410 (E_RNA) where: Base-Base interactions energy: -489.402 where: short stacking energy: -204.656 Base-Backbone interact. energy: -0.077 local terms energy: -218.931048 where: bonds (distance) C4'-P energy: -29.043 bonds (distance) P-C4' energy: -40.471 flat angles C4'-P-C4' energy: -48.524 flat angles P-C4'-P energy: -36.252 tors. eta vs tors. theta energy: -64.641 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: 2, replica: 8 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -693.021044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.021044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.647296 (E_RNA) where: Base-Base interactions energy: -494.774 where: short stacking energy: -211.931 Base-Backbone interact. energy: -0.171 local terms energy: -198.702054 where: bonds (distance) C4'-P energy: -33.928 bonds (distance) P-C4' energy: -38.484 flat angles C4'-P-C4' energy: -36.360 flat angles P-C4'-P energy: -23.263 tors. eta vs tors. theta energy: -66.667 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -691.183785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.183785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.561625 (E_RNA) where: Base-Base interactions energy: -486.045 where: short stacking energy: -208.738 Base-Backbone interact. energy: -0.063 local terms energy: -205.453625 where: bonds (distance) C4'-P energy: -33.357 bonds (distance) P-C4' energy: -38.306 flat angles C4'-P-C4' energy: -41.516 flat angles P-C4'-P energy: -24.806 tors. eta vs tors. theta energy: -67.469 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -667.959416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.959416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.244272 (E_RNA) where: Base-Base interactions energy: -466.635 where: short stacking energy: -198.736 Base-Backbone interact. energy: -0.020 local terms energy: -201.589361 where: bonds (distance) C4'-P energy: -34.660 bonds (distance) P-C4' energy: -37.617 flat angles C4'-P-C4' energy: -46.488 flat angles P-C4'-P energy: -23.263 tors. eta vs tors. theta energy: -59.561 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: 7 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -666.403205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.403205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.780253 (E_RNA) where: Base-Base interactions energy: -473.184 where: short stacking energy: -208.542 Base-Backbone interact. energy: -0.086 local terms energy: -193.510345 where: bonds (distance) C4'-P energy: -29.377 bonds (distance) P-C4' energy: -29.469 flat angles C4'-P-C4' energy: -40.783 flat angles P-C4'-P energy: -31.435 tors. eta vs tors. theta energy: -62.446 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -633.656717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.656717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.724692 (E_RNA) where: Base-Base interactions energy: -451.635 where: short stacking energy: -179.273 Base-Backbone interact. energy: -0.168 local terms energy: -181.921610 where: bonds (distance) C4'-P energy: -34.690 bonds (distance) P-C4' energy: -30.858 flat angles C4'-P-C4' energy: -40.882 flat angles P-C4'-P energy: -21.422 tors. eta vs tors. theta energy: -54.069 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: 7, replica: 4 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -596.807322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.807322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.078510 (E_RNA) where: Base-Base interactions energy: -437.140 where: short stacking energy: -178.752 Base-Backbone interact. energy: -0.996 local terms energy: -158.942851 where: bonds (distance) C4'-P energy: -22.907 bonds (distance) P-C4' energy: -22.467 flat angles C4'-P-C4' energy: -41.315 flat angles P-C4'-P energy: -27.159 tors. eta vs tors. theta energy: -45.095 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -618.817338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.817338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.169136 (E_RNA) where: Base-Base interactions energy: -452.265 where: short stacking energy: -178.161 Base-Backbone interact. energy: 0.345 local terms energy: -167.249595 where: bonds (distance) C4'-P energy: -24.684 bonds (distance) P-C4' energy: -24.510 flat angles C4'-P-C4' energy: -35.316 flat angles P-C4'-P energy: -23.721 tors. eta vs tors. theta energy: -59.019 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: 9 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -558.746297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.746297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.123040 (E_RNA) where: Base-Base interactions energy: -390.995 where: short stacking energy: -151.784 Base-Backbone interact. energy: 1.991 local terms energy: -170.119141 where: bonds (distance) C4'-P energy: -33.997 bonds (distance) P-C4' energy: -37.516 flat angles C4'-P-C4' energy: -31.878 flat angles P-C4'-P energy: -25.159 tors. eta vs tors. theta energy: -41.569 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: 1 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -544.008861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.008861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.540249 (E_RNA) where: Base-Base interactions energy: -398.576 where: short stacking energy: -153.098 Base-Backbone interact. energy: -0.247 local terms energy: -145.716801 where: bonds (distance) C4'-P energy: -25.704 bonds (distance) P-C4' energy: -28.182 flat angles C4'-P-C4' energy: -37.899 flat angles P-C4'-P energy: -16.180 tors. eta vs tors. theta energy: -37.751 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: 2 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -708.193863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.193863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.632020 (E_RNA) where: Base-Base interactions energy: -492.446 where: short stacking energy: -203.452 Base-Backbone interact. energy: -0.005 local terms energy: -216.180881 where: bonds (distance) C4'-P energy: -32.444 bonds (distance) P-C4' energy: -42.532 flat angles C4'-P-C4' energy: -42.131 flat angles P-C4'-P energy: -31.716 tors. eta vs tors. theta energy: -67.358 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -699.578823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.578823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.299553 (E_RNA) where: Base-Base interactions energy: -492.682 where: short stacking energy: -208.241 Base-Backbone interact. energy: -0.322 local terms energy: -207.295416 where: bonds (distance) C4'-P energy: -37.128 bonds (distance) P-C4' energy: -36.816 flat angles C4'-P-C4' energy: -44.384 flat angles P-C4'-P energy: -25.372 tors. eta vs tors. theta energy: -63.596 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -686.688802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.688802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.951944 (E_RNA) where: Base-Base interactions energy: -473.241 where: short stacking energy: -200.447 Base-Backbone interact. energy: -0.217 local terms energy: -213.493604 where: bonds (distance) C4'-P energy: -36.150 bonds (distance) P-C4' energy: -37.588 flat angles C4'-P-C4' energy: -43.048 flat angles P-C4'-P energy: -29.317 tors. eta vs tors. theta energy: -67.390 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -675.358217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.358217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.627596 (E_RNA) where: Base-Base interactions energy: -483.848 where: short stacking energy: -201.193 Base-Backbone interact. energy: -0.139 local terms energy: -192.640287 where: bonds (distance) C4'-P energy: -37.598 bonds (distance) P-C4' energy: -38.519 flat angles C4'-P-C4' energy: -36.911 flat angles P-C4'-P energy: -18.827 tors. eta vs tors. theta energy: -60.786 Dist. restrs. and SS energy: 1.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -677.209300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.209300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.405050 (E_RNA) where: Base-Base interactions energy: -467.812 where: short stacking energy: -197.082 Base-Backbone interact. energy: -0.122 local terms energy: -209.470547 where: bonds (distance) C4'-P energy: -35.861 bonds (distance) P-C4' energy: -40.874 flat angles C4'-P-C4' energy: -37.974 flat angles P-C4'-P energy: -29.387 tors. eta vs tors. theta energy: -65.375 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: 6 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -641.181494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.181494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.320092 (E_RNA) where: Base-Base interactions energy: -452.114 where: short stacking energy: -176.358 Base-Backbone interact. energy: -0.198 local terms energy: -190.008228 where: bonds (distance) C4'-P energy: -36.933 bonds (distance) P-C4' energy: -27.659 flat angles C4'-P-C4' energy: -36.646 flat angles P-C4'-P energy: -32.051 tors. eta vs tors. theta energy: -56.719 Dist. restrs. and SS energy: 1.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -629.183580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.183580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.547676 (E_RNA) where: Base-Base interactions energy: -451.649 where: short stacking energy: -199.065 Base-Backbone interact. energy: -0.229 local terms energy: -177.669836 where: bonds (distance) C4'-P energy: -24.766 bonds (distance) P-C4' energy: -35.699 flat angles C4'-P-C4' energy: -40.734 flat angles P-C4'-P energy: -18.648 tors. eta vs tors. theta energy: -57.824 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: 9 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -578.627354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.627354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.989128 (E_RNA) where: Base-Base interactions energy: -415.367 where: short stacking energy: -166.348 Base-Backbone interact. energy: -0.361 local terms energy: -163.261343 where: bonds (distance) C4'-P energy: -21.020 bonds (distance) P-C4' energy: -29.852 flat angles C4'-P-C4' energy: -42.284 flat angles P-C4'-P energy: -27.120 tors. eta vs tors. theta energy: -42.985 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -600.653696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.653696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.225375 (E_RNA) where: Base-Base interactions energy: -435.838 where: short stacking energy: -170.072 Base-Backbone interact. energy: -0.223 local terms energy: -165.164289 where: bonds (distance) C4'-P energy: -29.121 bonds (distance) P-C4' energy: -28.656 flat angles C4'-P-C4' energy: -30.311 flat angles P-C4'-P energy: -21.679 tors. eta vs tors. theta energy: -55.397 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: 1 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -539.590162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.590162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.252874 (E_RNA) where: Base-Base interactions energy: -384.917 where: short stacking energy: -152.456 Base-Backbone interact. energy: -0.301 local terms energy: -155.035081 where: bonds (distance) C4'-P energy: -28.351 bonds (distance) P-C4' energy: -28.936 flat angles C4'-P-C4' energy: -29.170 flat angles P-C4'-P energy: -22.299 tors. eta vs tors. theta energy: -46.278 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: 1, replica: 2 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -710.861969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.861969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.925323 (E_RNA) where: Base-Base interactions energy: -505.194 where: short stacking energy: -199.729 Base-Backbone interact. energy: 0.076 local terms energy: -206.807125 where: bonds (distance) C4'-P energy: -33.209 bonds (distance) P-C4' energy: -40.824 flat angles C4'-P-C4' energy: -41.862 flat angles P-C4'-P energy: -26.687 tors. eta vs tors. theta energy: -64.226 Dist. restrs. and SS energy: 1.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -696.886434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.886434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.626137 (E_RNA) where: Base-Base interactions energy: -480.830 where: short stacking energy: -201.441 Base-Backbone interact. energy: 1.875 local terms energy: -218.670984 where: bonds (distance) C4'-P energy: -39.484 bonds (distance) P-C4' energy: -37.681 flat angles C4'-P-C4' energy: -45.238 flat angles P-C4'-P energy: -29.596 tors. eta vs tors. theta energy: -66.671 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: 428 Temperature: 1.000000 Total energy: -684.041168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.041168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.318006 (E_RNA) where: Base-Base interactions energy: -482.721 where: short stacking energy: -206.952 Base-Backbone interact. energy: -0.011 local terms energy: -201.586027 where: bonds (distance) C4'-P energy: -38.074 bonds (distance) P-C4' energy: -32.352 flat angles C4'-P-C4' energy: -39.311 flat angles P-C4'-P energy: -27.076 tors. eta vs tors. theta energy: -64.773 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: 4, replica: 7 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -682.831834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.831834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.527326 (E_RNA) where: Base-Base interactions energy: -489.319 where: short stacking energy: -200.906 Base-Backbone interact. energy: 0.001 local terms energy: -195.209525 where: bonds (distance) C4'-P energy: -32.675 bonds (distance) P-C4' energy: -38.158 flat angles C4'-P-C4' energy: -32.561 flat angles P-C4'-P energy: -27.086 tors. eta vs tors. theta energy: -64.730 Dist. restrs. and SS energy: 1.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -663.262619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.262619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.396726 (E_RNA) where: Base-Base interactions energy: -464.058 where: short stacking energy: -198.878 Base-Backbone interact. energy: -0.110 local terms energy: -200.228487 where: bonds (distance) C4'-P energy: -37.291 bonds (distance) P-C4' energy: -35.803 flat angles C4'-P-C4' energy: -41.573 flat angles P-C4'-P energy: -28.719 tors. eta vs tors. theta energy: -56.843 Dist. restrs. and SS energy: 1.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -638.693217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.693217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.150769 (E_RNA) where: Base-Base interactions energy: -442.651 where: short stacking energy: -188.959 Base-Backbone interact. energy: -0.084 local terms energy: -196.415221 where: bonds (distance) C4'-P energy: -39.107 bonds (distance) P-C4' energy: -34.291 flat angles C4'-P-C4' energy: -35.359 flat angles P-C4'-P energy: -28.857 tors. eta vs tors. theta energy: -58.800 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -607.373608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.373608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.131898 (E_RNA) where: Base-Base interactions energy: -420.883 where: short stacking energy: -166.492 Base-Backbone interact. energy: -0.156 local terms energy: -187.092599 where: bonds (distance) C4'-P energy: -33.281 bonds (distance) P-C4' energy: -33.515 flat angles C4'-P-C4' energy: -41.230 flat angles P-C4'-P energy: -25.322 tors. eta vs tors. theta energy: -53.745 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: 8, replica: 9 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -592.254782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.254782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.002938 (E_RNA) where: Base-Base interactions energy: -409.612 where: short stacking energy: -166.266 Base-Backbone interact. energy: -0.838 local terms energy: -183.553349 where: bonds (distance) C4'-P energy: -39.121 bonds (distance) P-C4' energy: -33.573 flat angles C4'-P-C4' energy: -38.531 flat angles P-C4'-P energy: -22.721 tors. eta vs tors. theta energy: -49.606 Dist. restrs. and SS energy: 1.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -586.252079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.252079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.847706 (E_RNA) where: Base-Base interactions energy: -419.870 where: short stacking energy: -165.261 Base-Backbone interact. energy: -0.273 local terms energy: -166.704512 where: bonds (distance) C4'-P energy: -28.824 bonds (distance) P-C4' energy: -33.887 flat angles C4'-P-C4' energy: -33.691 flat angles P-C4'-P energy: -18.826 tors. eta vs tors. theta energy: -51.477 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: 10, replica: 1 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -537.535415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.535415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.394181 (E_RNA) where: Base-Base interactions energy: -392.032 where: short stacking energy: -151.644 Base-Backbone interact. energy: -0.322 local terms energy: -146.039725 where: bonds (distance) C4'-P energy: -30.027 bonds (distance) P-C4' energy: -24.195 flat angles C4'-P-C4' energy: -29.727 flat angles P-C4'-P energy: -21.840 tors. eta vs tors. theta energy: -40.251 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: 1, replica: 2 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -717.873988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.873988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.962902 (E_RNA) where: Base-Base interactions energy: -502.369 where: short stacking energy: -218.521 Base-Backbone interact. energy: -0.027 local terms energy: -215.566486 where: bonds (distance) C4'-P energy: -37.716 bonds (distance) P-C4' energy: -36.757 flat angles C4'-P-C4' energy: -44.039 flat angles P-C4'-P energy: -32.229 tors. eta vs tors. theta energy: -64.826 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: 2, replica: 8 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -701.830945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.830945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.321951 (E_RNA) where: Base-Base interactions energy: -489.630 where: short stacking energy: -198.699 Base-Backbone interact. energy: -0.686 local terms energy: -212.006509 where: bonds (distance) C4'-P energy: -36.993 bonds (distance) P-C4' energy: -35.650 flat angles C4'-P-C4' energy: -43.885 flat angles P-C4'-P energy: -31.301 tors. eta vs tors. theta energy: -64.177 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -692.631213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.631213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.997629 (E_RNA) where: Base-Base interactions energy: -492.646 where: short stacking energy: -195.668 Base-Backbone interact. energy: -0.165 local terms energy: -200.186546 where: bonds (distance) C4'-P energy: -36.951 bonds (distance) P-C4' energy: -36.204 flat angles C4'-P-C4' energy: -42.458 flat angles P-C4'-P energy: -23.753 tors. eta vs tors. theta energy: -60.821 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: 429 Temperature: 1.050000 Total energy: -677.321144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.321144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.443504 (E_RNA) where: Base-Base interactions energy: -487.931 where: short stacking energy: -205.771 Base-Backbone interact. energy: -0.003 local terms energy: -189.509582 where: bonds (distance) C4'-P energy: -33.731 bonds (distance) P-C4' energy: -30.850 flat angles C4'-P-C4' energy: -43.965 flat angles P-C4'-P energy: -17.227 tors. eta vs tors. theta energy: -63.737 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: 6 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -656.629285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.629285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.022195 (E_RNA) where: Base-Base interactions energy: -462.708 where: short stacking energy: -187.779 Base-Backbone interact. energy: -0.142 local terms energy: -194.172571 where: bonds (distance) C4'-P energy: -34.454 bonds (distance) P-C4' energy: -35.066 flat angles C4'-P-C4' energy: -37.201 flat angles P-C4'-P energy: -33.390 tors. eta vs tors. theta energy: -54.061 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -626.330916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.330916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.845671 (E_RNA) where: Base-Base interactions energy: -455.919 where: short stacking energy: -189.827 Base-Backbone interact. energy: -0.196 local terms energy: -170.730921 where: bonds (distance) C4'-P energy: -22.311 bonds (distance) P-C4' energy: -29.902 flat angles C4'-P-C4' energy: -40.674 flat angles P-C4'-P energy: -21.033 tors. eta vs tors. theta energy: -56.812 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: 3 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -618.364332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.364332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.871127 (E_RNA) where: Base-Base interactions energy: -432.164 where: short stacking energy: -171.121 Base-Backbone interact. energy: -0.055 local terms energy: -186.652608 where: bonds (distance) C4'-P energy: -28.713 bonds (distance) P-C4' energy: -35.483 flat angles C4'-P-C4' energy: -36.585 flat angles P-C4'-P energy: -26.094 tors. eta vs tors. theta energy: -59.777 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: 5 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -607.560549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.560549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.122827 (E_RNA) where: Base-Base interactions energy: -444.900 where: short stacking energy: -175.392 Base-Backbone interact. energy: 1.342 local terms energy: -164.564643 where: bonds (distance) C4'-P energy: -22.194 bonds (distance) P-C4' energy: -29.130 flat angles C4'-P-C4' energy: -33.439 flat angles P-C4'-P energy: -24.850 tors. eta vs tors. theta energy: -54.952 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: 9, replica: 9 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -562.978522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.978522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.432689 (E_RNA) where: Base-Base interactions energy: -392.326 where: short stacking energy: -153.941 Base-Backbone interact. energy: 0.009 local terms energy: -171.116159 where: bonds (distance) C4'-P energy: -31.200 bonds (distance) P-C4' energy: -33.924 flat angles C4'-P-C4' energy: -42.756 flat angles P-C4'-P energy: -23.754 tors. eta vs tors. theta energy: -39.482 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: 10, replica: 1 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -554.226189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.226189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.956489 (E_RNA) where: Base-Base interactions energy: -404.894 where: short stacking energy: -173.357 Base-Backbone interact. energy: -0.877 local terms energy: -149.185959 where: bonds (distance) C4'-P energy: -21.705 bonds (distance) P-C4' energy: -24.378 flat angles C4'-P-C4' energy: -27.604 flat angles P-C4'-P energy: -25.373 tors. eta vs tors. theta energy: -50.126 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: 1, replica: 2 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -711.325074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.325074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.535210 (E_RNA) where: Base-Base interactions energy: -495.335 where: short stacking energy: -214.319 Base-Backbone interact. energy: -0.097 local terms energy: -216.102792 where: bonds (distance) C4'-P energy: -35.710 bonds (distance) P-C4' energy: -35.062 flat angles C4'-P-C4' energy: -48.007 flat angles P-C4'-P energy: -31.004 tors. eta vs tors. theta energy: -66.320 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: 430 Temperature: 0.950000 Total energy: -701.617269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.617269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.727437 (E_RNA) where: Base-Base interactions energy: -491.049 where: short stacking energy: -209.653 Base-Backbone interact. energy: -0.016 local terms energy: -210.662465 where: bonds (distance) C4'-P energy: -30.451 bonds (distance) P-C4' energy: -37.115 flat angles C4'-P-C4' energy: -46.611 flat angles P-C4'-P energy: -28.423 tors. eta vs tors. theta energy: -68.062 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: 3, replica: 7 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -693.596354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.596354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.729822 (E_RNA) where: Base-Base interactions energy: -480.793 where: short stacking energy: -204.433 Base-Backbone interact. energy: -0.011 local terms energy: -212.925582 where: bonds (distance) C4'-P energy: -40.999 bonds (distance) P-C4' energy: -38.029 flat angles C4'-P-C4' energy: -43.780 flat angles P-C4'-P energy: -25.677 tors. eta vs tors. theta energy: -64.440 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: 4, replica: 10 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -674.525069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.525069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.973354 (E_RNA) where: Base-Base interactions energy: -468.259 where: short stacking energy: -192.290 Base-Backbone interact. energy: -0.036 local terms energy: -206.678421 where: bonds (distance) C4'-P energy: -33.785 bonds (distance) P-C4' energy: -39.217 flat angles C4'-P-C4' energy: -40.550 flat angles P-C4'-P energy: -33.396 tors. eta vs tors. theta energy: -59.730 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -676.285690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.285690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.733310 (E_RNA) where: Base-Base interactions energy: -476.401 where: short stacking energy: -200.340 Base-Backbone interact. energy: -0.497 local terms energy: -199.835544 where: bonds (distance) C4'-P energy: -35.256 bonds (distance) P-C4' energy: -32.171 flat angles C4'-P-C4' energy: -43.122 flat angles P-C4'-P energy: -24.570 tors. eta vs tors. theta energy: -64.717 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: 6, replica: 4 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -624.473927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.473927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.581892 (E_RNA) where: Base-Base interactions energy: -441.904 where: short stacking energy: -175.830 Base-Backbone interact. energy: 0.204 local terms energy: -182.881526 where: bonds (distance) C4'-P energy: -33.493 bonds (distance) P-C4' energy: -36.369 flat angles C4'-P-C4' energy: -38.474 flat angles P-C4'-P energy: -24.724 tors. eta vs tors. theta energy: -49.821 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: 5 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -607.185602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.185602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.826900 (E_RNA) where: Base-Base interactions energy: -429.718 where: short stacking energy: -173.089 Base-Backbone interact. energy: -0.802 local terms energy: -177.306425 where: bonds (distance) C4'-P energy: -39.785 bonds (distance) P-C4' energy: -30.500 flat angles C4'-P-C4' energy: -36.775 flat angles P-C4'-P energy: -22.737 tors. eta vs tors. theta energy: -47.509 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -605.355212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.355212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.653338 (E_RNA) where: Base-Base interactions energy: -428.832 where: short stacking energy: -183.004 Base-Backbone interact. energy: -0.171 local terms energy: -176.649694 where: bonds (distance) C4'-P energy: -29.844 bonds (distance) P-C4' energy: -28.764 flat angles C4'-P-C4' energy: -37.886 flat angles P-C4'-P energy: -24.785 tors. eta vs tors. theta energy: -55.370 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: 1 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -570.689835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.689835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.006606 (E_RNA) where: Base-Base interactions energy: -406.044 where: short stacking energy: -155.012 Base-Backbone interact. energy: -0.893 local terms energy: -164.070164 where: bonds (distance) C4'-P energy: -38.378 bonds (distance) P-C4' energy: -28.089 flat angles C4'-P-C4' energy: -34.256 flat angles P-C4'-P energy: -17.923 tors. eta vs tors. theta energy: -45.424 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: 430 Temperature: 1.350000 Total energy: -580.521172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.521172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.883253 (E_RNA) where: Base-Base interactions energy: -425.042 where: short stacking energy: -163.390 Base-Backbone interact. energy: -0.265 local terms energy: -155.576329 where: bonds (distance) C4'-P energy: -26.979 bonds (distance) P-C4' energy: -30.639 flat angles C4'-P-C4' energy: -34.734 flat angles P-C4'-P energy: -16.945 tors. eta vs tors. theta energy: -46.280 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: 1, replica: 2 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -716.916409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.916409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.033613 (E_RNA) where: Base-Base interactions energy: -495.323 where: short stacking energy: -206.452 Base-Backbone interact. energy: 0.573 local terms energy: -222.284097 where: bonds (distance) C4'-P energy: -39.715 bonds (distance) P-C4' energy: -38.750 flat angles C4'-P-C4' energy: -47.036 flat angles P-C4'-P energy: -31.653 tors. eta vs tors. theta energy: -65.130 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: 2, replica: 8 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -701.226832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.226832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.659832 (E_RNA) where: Base-Base interactions energy: -488.607 where: short stacking energy: -208.552 Base-Backbone interact. energy: -1.822 local terms energy: -211.231717 where: bonds (distance) C4'-P energy: -31.018 bonds (distance) P-C4' energy: -35.983 flat angles C4'-P-C4' energy: -43.463 flat angles P-C4'-P energy: -34.765 tors. eta vs tors. theta energy: -66.002 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: 7 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -683.147674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.147674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.977796 (E_RNA) where: Base-Base interactions energy: -483.493 where: short stacking energy: -197.723 Base-Backbone interact. energy: 0.548 local terms energy: -201.032233 where: bonds (distance) C4'-P energy: -29.847 bonds (distance) P-C4' energy: -41.509 flat angles C4'-P-C4' energy: -43.326 flat angles P-C4'-P energy: -24.327 tors. eta vs tors. theta energy: -62.023 Dist. restrs. and SS energy: 0.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -666.582111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.582111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.813171 (E_RNA) where: Base-Base interactions energy: -476.190 where: short stacking energy: -204.742 Base-Backbone interact. energy: -0.326 local terms energy: -190.296917 where: bonds (distance) C4'-P energy: -29.093 bonds (distance) P-C4' energy: -34.442 flat angles C4'-P-C4' energy: -39.747 flat angles P-C4'-P energy: -22.339 tors. eta vs tors. theta energy: -64.676 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: 5, replica: 10 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -640.457906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.457906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.519779 (E_RNA) where: Base-Base interactions energy: -452.430 where: short stacking energy: -186.153 Base-Backbone interact. energy: -0.007 local terms energy: -188.083281 where: bonds (distance) C4'-P energy: -34.793 bonds (distance) P-C4' energy: -29.506 flat angles C4'-P-C4' energy: -37.993 flat angles P-C4'-P energy: -28.706 tors. eta vs tors. theta energy: -57.085 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: 5 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -642.771319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.771319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.146947 (E_RNA) where: Base-Base interactions energy: -459.244 where: short stacking energy: -202.329 Base-Backbone interact. energy: -0.113 local terms energy: -183.789669 where: bonds (distance) C4'-P energy: -31.631 bonds (distance) P-C4' energy: -27.099 flat angles C4'-P-C4' energy: -41.781 flat angles P-C4'-P energy: -25.169 tors. eta vs tors. theta energy: -58.110 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: 431 Temperature: 1.200000 Total energy: -630.390853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.390853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.960042 (E_RNA) where: Base-Base interactions energy: -430.691 where: short stacking energy: -173.518 Base-Backbone interact. energy: -0.025 local terms energy: -200.243851 where: bonds (distance) C4'-P energy: -28.740 bonds (distance) P-C4' energy: -38.123 flat angles C4'-P-C4' energy: -41.441 flat angles P-C4'-P energy: -29.972 tors. eta vs tors. theta energy: -61.967 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: 8, replica: 1 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -603.929227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.929227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.895905 (E_RNA) where: Base-Base interactions energy: -434.213 where: short stacking energy: -176.276 Base-Backbone interact. energy: -0.201 local terms energy: -170.481488 where: bonds (distance) C4'-P energy: -35.266 bonds (distance) P-C4' energy: -28.386 flat angles C4'-P-C4' energy: -33.651 flat angles P-C4'-P energy: -20.054 tors. eta vs tors. theta energy: -53.124 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: 3 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -612.513719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.513719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.182822 (E_RNA) where: Base-Base interactions energy: -435.372 where: short stacking energy: -176.045 Base-Backbone interact. energy: -1.049 local terms energy: -176.762645 where: bonds (distance) C4'-P energy: -35.235 bonds (distance) P-C4' energy: -26.181 flat angles C4'-P-C4' energy: -37.228 flat angles P-C4'-P energy: -27.430 tors. eta vs tors. theta energy: -50.689 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: 10, replica: 9 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -570.911844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.911844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.561049 (E_RNA) where: Base-Base interactions energy: -404.176 where: short stacking energy: -149.999 Base-Backbone interact. energy: -0.377 local terms energy: -167.008083 where: bonds (distance) C4'-P energy: -38.982 bonds (distance) P-C4' energy: -30.285 flat angles C4'-P-C4' energy: -37.771 flat angles P-C4'-P energy: -24.426 tors. eta vs tors. theta energy: -35.544 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: 1, replica: 2 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -712.157747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.157747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.689477 (E_RNA) where: Base-Base interactions energy: -497.330 where: short stacking energy: -220.317 Base-Backbone interact. energy: -0.005 local terms energy: -215.354323 where: bonds (distance) C4'-P energy: -38.844 bonds (distance) P-C4' energy: -39.120 flat angles C4'-P-C4' energy: -43.900 flat angles P-C4'-P energy: -26.027 tors. eta vs tors. theta energy: -67.463 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: 2, replica: 8 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -702.856523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.856523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.006888 (E_RNA) where: Base-Base interactions energy: -477.842 where: short stacking energy: -204.728 Base-Backbone interact. energy: -0.004 local terms energy: -225.161064 where: bonds (distance) C4'-P energy: -43.495 bonds (distance) P-C4' energy: -43.373 flat angles C4'-P-C4' energy: -43.991 flat angles P-C4'-P energy: -26.951 tors. eta vs tors. theta energy: -67.351 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: 3, replica: 7 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -686.375224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.375224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.825253 (E_RNA) where: Base-Base interactions energy: -484.987 where: short stacking energy: -200.817 Base-Backbone interact. energy: 0.650 local terms energy: -203.488279 where: bonds (distance) C4'-P energy: -32.340 bonds (distance) P-C4' energy: -38.014 flat angles C4'-P-C4' energy: -43.331 flat angles P-C4'-P energy: -28.607 tors. eta vs tors. theta energy: -61.196 Dist. restrs. and SS energy: 1.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -683.040880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.040880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.527503 (E_RNA) where: Base-Base interactions energy: -482.770 where: short stacking energy: -200.347 Base-Backbone interact. energy: -0.059 local terms energy: -200.699248 where: bonds (distance) C4'-P energy: -34.554 bonds (distance) P-C4' energy: -35.688 flat angles C4'-P-C4' energy: -42.560 flat angles P-C4'-P energy: -29.793 tors. eta vs tors. theta energy: -58.103 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: 5 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -654.297207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.297207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.457461 (E_RNA) where: Base-Base interactions energy: -447.605 where: short stacking energy: -192.517 Base-Backbone interact. energy: -0.207 local terms energy: -206.645320 where: bonds (distance) C4'-P energy: -38.993 bonds (distance) P-C4' energy: -38.256 flat angles C4'-P-C4' energy: -39.817 flat angles P-C4'-P energy: -33.230 tors. eta vs tors. theta energy: -56.349 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: 432 Temperature: 1.150000 Total energy: -655.760189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.760189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.427953 (E_RNA) where: Base-Base interactions energy: -454.448 where: short stacking energy: -193.479 Base-Backbone interact. energy: -0.095 local terms energy: -201.884201 where: bonds (distance) C4'-P energy: -27.996 bonds (distance) P-C4' energy: -37.605 flat angles C4'-P-C4' energy: -43.523 flat angles P-C4'-P energy: -28.767 tors. eta vs tors. theta energy: -63.994 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: 4 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -622.966661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.966661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.210532 (E_RNA) where: Base-Base interactions energy: -447.208 where: short stacking energy: -198.625 Base-Backbone interact. energy: -0.463 local terms energy: -175.539557 where: bonds (distance) C4'-P energy: -32.229 bonds (distance) P-C4' energy: -26.863 flat angles C4'-P-C4' energy: -35.314 flat angles P-C4'-P energy: -20.922 tors. eta vs tors. theta energy: -60.212 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: 1 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -619.651595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.651595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.979061 (E_RNA) where: Base-Base interactions energy: -447.388 where: short stacking energy: -185.676 Base-Backbone interact. energy: -0.390 local terms energy: -172.201854 where: bonds (distance) C4'-P energy: -32.910 bonds (distance) P-C4' energy: -23.740 flat angles C4'-P-C4' energy: -35.445 flat angles P-C4'-P energy: -26.975 tors. eta vs tors. theta energy: -53.131 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: 9, replica: 3 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -608.582473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.582473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.950281 (E_RNA) where: Base-Base interactions energy: -437.197 where: short stacking energy: -182.502 Base-Backbone interact. energy: 0.724 local terms energy: -172.476978 where: bonds (distance) C4'-P energy: -27.499 bonds (distance) P-C4' energy: -29.870 flat angles C4'-P-C4' energy: -30.307 flat angles P-C4'-P energy: -32.371 tors. eta vs tors. theta energy: -52.430 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: 10, replica: 9 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -574.105515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.105515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.741963 (E_RNA) where: Base-Base interactions energy: -395.426 where: short stacking energy: -168.803 Base-Backbone interact. energy: -0.501 local terms energy: -178.814868 where: bonds (distance) C4'-P energy: -35.520 bonds (distance) P-C4' energy: -28.341 flat angles C4'-P-C4' energy: -39.743 flat angles P-C4'-P energy: -22.615 tors. eta vs tors. theta energy: -52.596 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: 2 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -708.824629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.824629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.382545 (E_RNA) where: Base-Base interactions energy: -492.980 where: short stacking energy: -205.050 Base-Backbone interact. energy: -0.075 local terms energy: -216.327637 where: bonds (distance) C4'-P energy: -36.602 bonds (distance) P-C4' energy: -40.041 flat angles C4'-P-C4' energy: -41.477 flat angles P-C4'-P energy: -33.932 tors. eta vs tors. theta energy: -64.276 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: 2, replica: 7 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -701.047152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.047152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.565662 (E_RNA) where: Base-Base interactions energy: -489.446 where: short stacking energy: -201.784 Base-Backbone interact. energy: -0.030 local terms energy: -212.090385 where: bonds (distance) C4'-P energy: -37.690 bonds (distance) P-C4' energy: -30.458 flat angles C4'-P-C4' energy: -45.821 flat angles P-C4'-P energy: -36.967 tors. eta vs tors. theta energy: -61.154 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -690.857083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.857083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.332295 (E_RNA) where: Base-Base interactions energy: -481.607 where: short stacking energy: -195.830 Base-Backbone interact. energy: -0.010 local terms energy: -209.714774 where: bonds (distance) C4'-P energy: -35.206 bonds (distance) P-C4' energy: -41.151 flat angles C4'-P-C4' energy: -43.704 flat angles P-C4'-P energy: -26.887 tors. eta vs tors. theta energy: -62.766 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -677.501329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.501329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.114690 (E_RNA) where: Base-Base interactions energy: -475.059 where: short stacking energy: -208.583 Base-Backbone interact. energy: -0.045 local terms energy: -203.010701 where: bonds (distance) C4'-P energy: -30.344 bonds (distance) P-C4' energy: -38.368 flat angles C4'-P-C4' energy: -40.038 flat angles P-C4'-P energy: -28.387 tors. eta vs tors. theta energy: -65.874 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -660.457460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.457460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.835335 (E_RNA) where: Base-Base interactions energy: -467.513 where: short stacking energy: -206.548 Base-Backbone interact. energy: -0.003 local terms energy: -193.318779 where: bonds (distance) C4'-P energy: -23.135 bonds (distance) P-C4' energy: -39.519 flat angles C4'-P-C4' energy: -45.467 flat angles P-C4'-P energy: -19.586 tors. eta vs tors. theta energy: -65.612 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: 10 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -654.875557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.875557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.441940 (E_RNA) where: Base-Base interactions energy: -460.061 where: short stacking energy: -199.488 Base-Backbone interact. energy: -0.087 local terms energy: -195.293988 where: bonds (distance) C4'-P energy: -33.166 bonds (distance) P-C4' energy: -28.683 flat angles C4'-P-C4' energy: -41.703 flat angles P-C4'-P energy: -29.101 tors. eta vs tors. theta energy: -62.641 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: 4 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -592.788983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.788983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.517332 (E_RNA) where: Base-Base interactions energy: -417.255 where: short stacking energy: -158.093 Base-Backbone interact. energy: -0.935 local terms energy: -175.327128 where: bonds (distance) C4'-P energy: -35.527 bonds (distance) P-C4' energy: -31.039 flat angles C4'-P-C4' energy: -42.748 flat angles P-C4'-P energy: -23.070 tors. eta vs tors. theta energy: -42.942 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: 8, replica: 1 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -638.798866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.798866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.075160 (E_RNA) where: Base-Base interactions energy: -452.374 where: short stacking energy: -201.482 Base-Backbone interact. energy: -0.001 local terms energy: -186.700283 where: bonds (distance) C4'-P energy: -19.699 bonds (distance) P-C4' energy: -39.010 flat angles C4'-P-C4' energy: -34.308 flat angles P-C4'-P energy: -30.410 tors. eta vs tors. theta energy: -63.272 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: 3 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -589.314688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.314688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.626148 (E_RNA) where: Base-Base interactions energy: -423.146 where: short stacking energy: -168.520 Base-Backbone interact. energy: -0.198 local terms energy: -166.282640 where: bonds (distance) C4'-P energy: -32.741 bonds (distance) P-C4' energy: -24.351 flat angles C4'-P-C4' energy: -37.313 flat angles P-C4'-P energy: -26.029 tors. eta vs tors. theta energy: -45.848 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -525.435288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.435288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.985903 (E_RNA) where: Base-Base interactions energy: -390.525 where: short stacking energy: -144.923 Base-Backbone interact. energy: -0.458 local terms energy: -135.002617 where: bonds (distance) C4'-P energy: -30.487 bonds (distance) P-C4' energy: -23.858 flat angles C4'-P-C4' energy: -21.520 flat angles P-C4'-P energy: -23.210 tors. eta vs tors. theta energy: -35.928 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: 1, replica: 2 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -710.873439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.873439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.411255 (E_RNA) where: Base-Base interactions energy: -484.251 where: short stacking energy: -205.154 Base-Backbone interact. energy: -2.558 local terms energy: -224.602052 where: bonds (distance) C4'-P energy: -40.942 bonds (distance) P-C4' energy: -40.188 flat angles C4'-P-C4' energy: -43.709 flat angles P-C4'-P energy: -32.629 tors. eta vs tors. theta energy: -67.134 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: 2, replica: 7 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -699.985861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.985861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.626013 (E_RNA) where: Base-Base interactions energy: -500.783 where: short stacking energy: -203.356 Base-Backbone interact. energy: -0.177 local terms energy: -199.665566 where: bonds (distance) C4'-P energy: -30.014 bonds (distance) P-C4' energy: -41.243 flat angles C4'-P-C4' energy: -39.690 flat angles P-C4'-P energy: -23.778 tors. eta vs tors. theta energy: -64.940 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -696.976239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.976239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.794917 (E_RNA) where: Base-Base interactions energy: -494.663 where: short stacking energy: -203.222 Base-Backbone interact. energy: -0.410 local terms energy: -202.721976 where: bonds (distance) C4'-P energy: -32.090 bonds (distance) P-C4' energy: -35.510 flat angles C4'-P-C4' energy: -40.798 flat angles P-C4'-P energy: -29.664 tors. eta vs tors. theta energy: -64.660 Dist. restrs. and SS energy: 0.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -679.175942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.175942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.938025 (E_RNA) where: Base-Base interactions energy: -475.904 where: short stacking energy: -193.502 Base-Backbone interact. energy: -0.101 local terms energy: -203.932626 where: bonds (distance) C4'-P energy: -39.649 bonds (distance) P-C4' energy: -37.620 flat angles C4'-P-C4' energy: -35.268 flat angles P-C4'-P energy: -30.454 tors. eta vs tors. theta energy: -60.941 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -660.648833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.648833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.144290 (E_RNA) where: Base-Base interactions energy: -466.644 where: short stacking energy: -185.491 Base-Backbone interact. energy: -0.027 local terms energy: -194.473319 where: bonds (distance) C4'-P energy: -34.114 bonds (distance) P-C4' energy: -35.797 flat angles C4'-P-C4' energy: -35.700 flat angles P-C4'-P energy: -27.376 tors. eta vs tors. theta energy: -61.486 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -661.418663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.418663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.288884 (E_RNA) where: Base-Base interactions energy: -469.010 where: short stacking energy: -190.272 Base-Backbone interact. energy: -0.840 local terms energy: -192.438689 where: bonds (distance) C4'-P energy: -29.901 bonds (distance) P-C4' energy: -32.922 flat angles C4'-P-C4' energy: -42.587 flat angles P-C4'-P energy: -28.410 tors. eta vs tors. theta energy: -58.618 Dist. restrs. and SS energy: 0.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -630.647020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.647020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.239432 (E_RNA) where: Base-Base interactions energy: -453.284 where: short stacking energy: -186.396 Base-Backbone interact. energy: 2.134 local terms energy: -180.089114 where: bonds (distance) C4'-P energy: -27.302 bonds (distance) P-C4' energy: -31.774 flat angles C4'-P-C4' energy: -38.709 flat angles P-C4'-P energy: -28.539 tors. eta vs tors. theta energy: -53.765 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -563.518570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.518570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.271262 (E_RNA) where: Base-Base interactions energy: -402.450 where: short stacking energy: -156.675 Base-Backbone interact. energy: -0.357 local terms energy: -161.464433 where: bonds (distance) C4'-P energy: -34.952 bonds (distance) P-C4' energy: -26.155 flat angles C4'-P-C4' energy: -32.601 flat angles P-C4'-P energy: -26.840 tors. eta vs tors. theta energy: -40.915 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: 9 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -573.775261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.775261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.523946 (E_RNA) where: Base-Base interactions energy: -408.723 where: short stacking energy: -153.589 Base-Backbone interact. energy: -0.150 local terms energy: -165.650965 where: bonds (distance) C4'-P energy: -22.520 bonds (distance) P-C4' energy: -35.418 flat angles C4'-P-C4' energy: -38.416 flat angles P-C4'-P energy: -23.686 tors. eta vs tors. theta energy: -45.611 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: 3 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -553.723729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.723729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.877871 (E_RNA) where: Base-Base interactions energy: -398.055 where: short stacking energy: -160.637 Base-Backbone interact. energy: 3.814 local terms energy: -159.636149 where: bonds (distance) C4'-P energy: -30.538 bonds (distance) P-C4' energy: -27.882 flat angles C4'-P-C4' energy: -39.159 flat angles P-C4'-P energy: -18.578 tors. eta vs tors. theta energy: -43.478 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: 2 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -701.630923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.630923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.168642 (E_RNA) where: Base-Base interactions energy: -483.881 where: short stacking energy: -200.061 Base-Backbone interact. energy: -0.129 local terms energy: -218.159191 where: bonds (distance) C4'-P energy: -41.778 bonds (distance) P-C4' energy: -37.032 flat angles C4'-P-C4' energy: -41.123 flat angles P-C4'-P energy: -31.776 tors. eta vs tors. theta energy: -66.450 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -704.955627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.955627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.158254 (E_RNA) where: Base-Base interactions energy: -500.905 where: short stacking energy: -197.387 Base-Backbone interact. energy: -0.572 local terms energy: -203.680881 where: bonds (distance) C4'-P energy: -31.360 bonds (distance) P-C4' energy: -35.815 flat angles C4'-P-C4' energy: -45.304 flat angles P-C4'-P energy: -31.166 tors. eta vs tors. theta energy: -60.035 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -681.442308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.442308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.255321 (E_RNA) where: Base-Base interactions energy: -476.326 where: short stacking energy: -207.143 Base-Backbone interact. energy: -0.022 local terms energy: -205.907395 where: bonds (distance) C4'-P energy: -39.459 bonds (distance) P-C4' energy: -34.536 flat angles C4'-P-C4' energy: -41.195 flat angles P-C4'-P energy: -25.526 tors. eta vs tors. theta energy: -65.192 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: 6 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -672.462394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.462394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.817473 (E_RNA) where: Base-Base interactions energy: -462.295 where: short stacking energy: -205.238 Base-Backbone interact. energy: -0.111 local terms energy: -210.410736 where: bonds (distance) C4'-P energy: -33.892 bonds (distance) P-C4' energy: -38.456 flat angles C4'-P-C4' energy: -41.110 flat angles P-C4'-P energy: -31.414 tors. eta vs tors. theta energy: -65.538 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: 5, replica: 5 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -654.308205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.308205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.635317 (E_RNA) where: Base-Base interactions energy: -453.866 where: short stacking energy: -180.291 Base-Backbone interact. energy: -0.567 local terms energy: -200.202302 where: bonds (distance) C4'-P energy: -36.662 bonds (distance) P-C4' energy: -37.373 flat angles C4'-P-C4' energy: -43.266 flat angles P-C4'-P energy: -25.050 tors. eta vs tors. theta energy: -57.851 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: 10 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -645.043730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.043730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.423349 (E_RNA) where: Base-Base interactions energy: -439.294 where: short stacking energy: -181.656 Base-Backbone interact. energy: 0.114 local terms energy: -206.243495 where: bonds (distance) C4'-P energy: -35.078 bonds (distance) P-C4' energy: -35.356 flat angles C4'-P-C4' energy: -46.275 flat angles P-C4'-P energy: -31.174 tors. eta vs tors. theta energy: -58.361 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -625.284298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.284298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.433681 (E_RNA) where: Base-Base interactions energy: -458.015 where: short stacking energy: -181.903 Base-Backbone interact. energy: -0.417 local terms energy: -167.001647 where: bonds (distance) C4'-P energy: -22.799 bonds (distance) P-C4' energy: -31.131 flat angles C4'-P-C4' energy: -36.154 flat angles P-C4'-P energy: -21.800 tors. eta vs tors. theta energy: -55.119 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: 9 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -584.873453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.873453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.092260 (E_RNA) where: Base-Base interactions energy: -412.265 where: short stacking energy: -160.706 Base-Backbone interact. energy: -0.447 local terms energy: -172.380271 where: bonds (distance) C4'-P energy: -36.889 bonds (distance) P-C4' energy: -28.688 flat angles C4'-P-C4' energy: -36.283 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: -45.325 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: 9, replica: 4 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -575.693107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.693107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.189621 (E_RNA) where: Base-Base interactions energy: -410.980 where: short stacking energy: -172.097 Base-Backbone interact. energy: -0.079 local terms energy: -165.130821 where: bonds (distance) C4'-P energy: -26.533 bonds (distance) P-C4' energy: -32.531 flat angles C4'-P-C4' energy: -35.387 flat angles P-C4'-P energy: -19.169 tors. eta vs tors. theta energy: -51.509 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: 10, replica: 3 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -526.928660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.928660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.503092 (E_RNA) where: Base-Base interactions energy: -378.365 where: short stacking energy: -145.347 Base-Backbone interact. energy: 0.212 local terms energy: -149.350020 where: bonds (distance) C4'-P energy: -28.091 bonds (distance) P-C4' energy: -33.931 flat angles C4'-P-C4' energy: -28.426 flat angles P-C4'-P energy: -23.569 tors. eta vs tors. theta energy: -35.333 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: 2 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -708.900929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.900929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.266199 (E_RNA) where: Base-Base interactions energy: -515.286 where: short stacking energy: -214.792 Base-Backbone interact. energy: -0.043 local terms energy: -193.936710 where: bonds (distance) C4'-P energy: -27.973 bonds (distance) P-C4' energy: -30.335 flat angles C4'-P-C4' energy: -39.933 flat angles P-C4'-P energy: -32.697 tors. eta vs tors. theta energy: -62.999 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: 436 Temperature: 0.950000 Total energy: -690.175011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.175011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.534057 (E_RNA) where: Base-Base interactions energy: -482.998 where: short stacking energy: -191.541 Base-Backbone interact. energy: 1.107 local terms energy: -208.643182 where: bonds (distance) C4'-P energy: -40.332 bonds (distance) P-C4' energy: -36.195 flat angles C4'-P-C4' energy: -41.705 flat angles P-C4'-P energy: -30.912 tors. eta vs tors. theta energy: -59.499 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: 3, replica: 6 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -700.439470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.439470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.041446 (E_RNA) where: Base-Base interactions energy: -497.506 where: short stacking energy: -210.409 Base-Backbone interact. energy: -0.422 local terms energy: -203.114153 where: bonds (distance) C4'-P energy: -31.015 bonds (distance) P-C4' energy: -35.148 flat angles C4'-P-C4' energy: -40.005 flat angles P-C4'-P energy: -36.400 tors. eta vs tors. theta energy: -60.546 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: 8 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -666.977320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.977320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.131909 (E_RNA) where: Base-Base interactions energy: -461.496 where: short stacking energy: -189.660 Base-Backbone interact. energy: -0.030 local terms energy: -205.605841 where: bonds (distance) C4'-P energy: -35.698 bonds (distance) P-C4' energy: -37.066 flat angles C4'-P-C4' energy: -41.476 flat angles P-C4'-P energy: -31.468 tors. eta vs tors. theta energy: -59.897 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: 5 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -644.390253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.390253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.070818 (E_RNA) where: Base-Base interactions energy: -464.301 where: short stacking energy: -181.425 Base-Backbone interact. energy: 1.926 local terms energy: -182.696289 where: bonds (distance) C4'-P energy: -36.684 bonds (distance) P-C4' energy: -31.372 flat angles C4'-P-C4' energy: -38.355 flat angles P-C4'-P energy: -26.304 tors. eta vs tors. theta energy: -49.981 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: 6, replica: 10 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -649.879814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.879814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.365854 (E_RNA) where: Base-Base interactions energy: -457.876 where: short stacking energy: -185.878 Base-Backbone interact. energy: -0.154 local terms energy: -192.335317 where: bonds (distance) C4'-P energy: -35.704 bonds (distance) P-C4' energy: -35.618 flat angles C4'-P-C4' energy: -36.868 flat angles P-C4'-P energy: -24.118 tors. eta vs tors. theta energy: -60.028 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: 1 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -629.740682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.740682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.264014 (E_RNA) where: Base-Base interactions energy: -464.576 where: short stacking energy: -185.849 Base-Backbone interact. energy: -0.040 local terms energy: -165.648298 where: bonds (distance) C4'-P energy: -20.438 bonds (distance) P-C4' energy: -27.416 flat angles C4'-P-C4' energy: -32.965 flat angles P-C4'-P energy: -27.476 tors. eta vs tors. theta energy: -57.353 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: 9 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -633.380308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.380308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.596018 (E_RNA) where: Base-Base interactions energy: -447.536 where: short stacking energy: -176.617 Base-Backbone interact. energy: 0.173 local terms energy: -186.233125 where: bonds (distance) C4'-P energy: -27.074 bonds (distance) P-C4' energy: -33.296 flat angles C4'-P-C4' energy: -43.420 flat angles P-C4'-P energy: -23.597 tors. eta vs tors. theta energy: -58.847 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: 9, replica: 4 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -584.343040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.343040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.521310 (E_RNA) where: Base-Base interactions energy: -413.711 where: short stacking energy: -162.170 Base-Backbone interact. energy: -0.086 local terms energy: -170.724359 where: bonds (distance) C4'-P energy: -30.866 bonds (distance) P-C4' energy: -31.176 flat angles C4'-P-C4' energy: -37.100 flat angles P-C4'-P energy: -26.017 tors. eta vs tors. theta energy: -45.565 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: 10, replica: 3 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -563.161998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.161998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.784825 (E_RNA) where: Base-Base interactions energy: -402.237 where: short stacking energy: -158.094 Base-Backbone interact. energy: -0.024 local terms energy: -161.523765 where: bonds (distance) C4'-P energy: -32.688 bonds (distance) P-C4' energy: -28.640 flat angles C4'-P-C4' energy: -37.649 flat angles P-C4'-P energy: -19.328 tors. eta vs tors. theta energy: -43.219 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -714.218739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.218739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.676287 (E_RNA) where: Base-Base interactions energy: -487.378 where: short stacking energy: -212.415 Base-Backbone interact. energy: -0.587 local terms energy: -226.711645 where: bonds (distance) C4'-P energy: -42.687 bonds (distance) P-C4' energy: -40.646 flat angles C4'-P-C4' energy: -48.386 flat angles P-C4'-P energy: -32.217 tors. eta vs tors. theta energy: -62.775 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -684.704492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.704492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.357631 (E_RNA) where: Base-Base interactions energy: -492.978 where: short stacking energy: -194.189 Base-Backbone interact. energy: 0.246 local terms energy: -192.625879 where: bonds (distance) C4'-P energy: -30.331 bonds (distance) P-C4' energy: -38.941 flat angles C4'-P-C4' energy: -35.487 flat angles P-C4'-P energy: -28.247 tors. eta vs tors. theta energy: -59.620 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: 437 Temperature: 1.000000 Total energy: -694.383785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.383785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.151342 (E_RNA) where: Base-Base interactions energy: -489.620 where: short stacking energy: -198.425 Base-Backbone interact. energy: -0.283 local terms energy: -205.248251 where: bonds (distance) C4'-P energy: -33.118 bonds (distance) P-C4' energy: -39.003 flat angles C4'-P-C4' energy: -44.314 flat angles P-C4'-P energy: -24.893 tors. eta vs tors. theta energy: -63.920 Dist. restrs. and SS energy: 0.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -648.908947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.908947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.303393 (E_RNA) where: Base-Base interactions energy: -456.944 where: short stacking energy: -182.114 Base-Backbone interact. energy: -2.206 local terms energy: -190.153536 where: bonds (distance) C4'-P energy: -34.892 bonds (distance) P-C4' energy: -39.000 flat angles C4'-P-C4' energy: -39.128 flat angles P-C4'-P energy: -27.765 tors. eta vs tors. theta energy: -49.369 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -655.714564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.714564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.894818 (E_RNA) where: Base-Base interactions energy: -474.417 where: short stacking energy: -191.807 Base-Backbone interact. energy: -0.076 local terms energy: -181.401961 where: bonds (distance) C4'-P energy: -36.064 bonds (distance) P-C4' energy: -34.940 flat angles C4'-P-C4' energy: -34.272 flat angles P-C4'-P energy: -16.095 tors. eta vs tors. theta energy: -60.030 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: 6, replica: 1 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -632.124329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.124329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.918191 (E_RNA) where: Base-Base interactions energy: -448.364 where: short stacking energy: -179.361 Base-Backbone interact. energy: -0.284 local terms energy: -184.269654 where: bonds (distance) C4'-P energy: -38.380 bonds (distance) P-C4' energy: -24.908 flat angles C4'-P-C4' energy: -38.701 flat angles P-C4'-P energy: -24.993 tors. eta vs tors. theta energy: -57.288 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: 10 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -631.033645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.033645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.222591 (E_RNA) where: Base-Base interactions energy: -453.756 where: short stacking energy: -181.528 Base-Backbone interact. energy: 0.859 local terms energy: -178.325784 where: bonds (distance) C4'-P energy: -20.867 bonds (distance) P-C4' energy: -37.993 flat angles C4'-P-C4' energy: -40.181 flat angles P-C4'-P energy: -24.790 tors. eta vs tors. theta energy: -54.495 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: 8, replica: 4 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -561.464494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.464494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.151542 (E_RNA) where: Base-Base interactions energy: -412.483 where: short stacking energy: -162.352 Base-Backbone interact. energy: -0.438 local terms energy: -149.230987 where: bonds (distance) C4'-P energy: -27.912 bonds (distance) P-C4' energy: -30.876 flat angles C4'-P-C4' energy: -30.455 flat angles P-C4'-P energy: -20.263 tors. eta vs tors. theta energy: -39.725 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: 9 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -607.566829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.566829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.343264 (E_RNA) where: Base-Base interactions energy: -431.054 where: short stacking energy: -173.290 Base-Backbone interact. energy: -0.392 local terms energy: -176.896862 where: bonds (distance) C4'-P energy: -28.803 bonds (distance) P-C4' energy: -30.075 flat angles C4'-P-C4' energy: -37.372 flat angles P-C4'-P energy: -26.235 tors. eta vs tors. theta energy: -54.411 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: 437 Temperature: 1.350000 Total energy: -543.020689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.020689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.400449 (E_RNA) where: Base-Base interactions energy: -390.722 where: short stacking energy: -152.901 Base-Backbone interact. energy: -0.244 local terms energy: -152.434886 where: bonds (distance) C4'-P energy: -19.512 bonds (distance) P-C4' energy: -35.540 flat angles C4'-P-C4' energy: -31.280 flat angles P-C4'-P energy: -27.587 tors. eta vs tors. theta energy: -38.515 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: 2 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -709.969304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.969304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.007614 (E_RNA) where: Base-Base interactions energy: -499.401 where: short stacking energy: -208.173 Base-Backbone interact. energy: -0.026 local terms energy: -210.580796 where: bonds (distance) C4'-P energy: -31.510 bonds (distance) P-C4' energy: -36.008 flat angles C4'-P-C4' energy: -44.914 flat angles P-C4'-P energy: -31.129 tors. eta vs tors. theta energy: -67.020 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: 6 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -681.496567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.496567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.779422 (E_RNA) where: Base-Base interactions energy: -472.630 where: short stacking energy: -191.326 Base-Backbone interact. energy: -1.119 local terms energy: -208.030619 where: bonds (distance) C4'-P energy: -38.342 bonds (distance) P-C4' energy: -38.723 flat angles C4'-P-C4' energy: -43.965 flat angles P-C4'-P energy: -28.601 tors. eta vs tors. theta energy: -58.399 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -674.305690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.305690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.702061 (E_RNA) where: Base-Base interactions energy: -468.857 where: short stacking energy: -187.192 Base-Backbone interact. energy: -0.074 local terms energy: -205.770762 where: bonds (distance) C4'-P energy: -41.252 bonds (distance) P-C4' energy: -37.812 flat angles C4'-P-C4' energy: -39.693 flat angles P-C4'-P energy: -25.188 tors. eta vs tors. theta energy: -61.826 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: 5 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -650.604932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.604932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.232450 (E_RNA) where: Base-Base interactions energy: -466.748 where: short stacking energy: -193.406 Base-Backbone interact. energy: -0.924 local terms energy: -183.560675 where: bonds (distance) C4'-P energy: -36.090 bonds (distance) P-C4' energy: -31.042 flat angles C4'-P-C4' energy: -39.274 flat angles P-C4'-P energy: -22.152 tors. eta vs tors. theta energy: -55.003 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -668.726384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.726384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.442272 (E_RNA) where: Base-Base interactions energy: -473.117 where: short stacking energy: -201.130 Base-Backbone interact. energy: 1.578 local terms energy: -197.903730 where: bonds (distance) C4'-P energy: -40.693 bonds (distance) P-C4' energy: -31.033 flat angles C4'-P-C4' energy: -41.911 flat angles P-C4'-P energy: -23.518 tors. eta vs tors. theta energy: -60.748 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: 1 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -595.479877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.479877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.883752 (E_RNA) where: Base-Base interactions energy: -424.543 where: short stacking energy: -156.914 Base-Backbone interact. energy: -0.453 local terms energy: -170.887578 where: bonds (distance) C4'-P energy: -29.638 bonds (distance) P-C4' energy: -32.345 flat angles C4'-P-C4' energy: -36.887 flat angles P-C4'-P energy: -25.270 tors. eta vs tors. theta energy: -46.747 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -627.711897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.711897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.845017 (E_RNA) where: Base-Base interactions energy: -441.262 where: short stacking energy: -173.131 Base-Backbone interact. energy: -0.172 local terms energy: -186.410670 where: bonds (distance) C4'-P energy: -32.844 bonds (distance) P-C4' energy: -37.899 flat angles C4'-P-C4' energy: -37.165 flat angles P-C4'-P energy: -25.109 tors. eta vs tors. theta energy: -53.395 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: 8, replica: 4 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -584.109966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.109966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.812755 (E_RNA) where: Base-Base interactions energy: -408.257 where: short stacking energy: -164.279 Base-Backbone interact. energy: -0.766 local terms energy: -175.789204 where: bonds (distance) C4'-P energy: -29.379 bonds (distance) P-C4' energy: -34.081 flat angles C4'-P-C4' energy: -40.790 flat angles P-C4'-P energy: -27.467 tors. eta vs tors. theta energy: -44.071 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -609.890072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.890072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.301982 (E_RNA) where: Base-Base interactions energy: -429.720 where: short stacking energy: -174.746 Base-Backbone interact. energy: -0.672 local terms energy: -179.910873 where: bonds (distance) C4'-P energy: -31.253 bonds (distance) P-C4' energy: -28.371 flat angles C4'-P-C4' energy: -32.053 flat angles P-C4'-P energy: -29.876 tors. eta vs tors. theta energy: -58.358 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: 3 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -540.913384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.913384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.486709 (E_RNA) where: Base-Base interactions energy: -386.871 where: short stacking energy: -144.059 Base-Backbone interact. energy: -1.568 local terms energy: -153.047543 where: bonds (distance) C4'-P energy: -29.316 bonds (distance) P-C4' energy: -34.607 flat angles C4'-P-C4' energy: -33.812 flat angles P-C4'-P energy: -16.879 tors. eta vs tors. theta energy: -38.432 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: 2 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -707.942120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.942120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.792957 (E_RNA) where: Base-Base interactions energy: -499.458 where: short stacking energy: -212.224 Base-Backbone interact. energy: 0.289 local terms energy: -209.623619 where: bonds (distance) C4'-P energy: -28.758 bonds (distance) P-C4' energy: -36.474 flat angles C4'-P-C4' energy: -44.449 flat angles P-C4'-P energy: -32.297 tors. eta vs tors. theta energy: -67.646 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: 2, replica: 6 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -686.324755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.324755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.640442 (E_RNA) where: Base-Base interactions energy: -484.487 where: short stacking energy: -196.467 Base-Backbone interact. energy: -0.706 local terms energy: -201.447660 where: bonds (distance) C4'-P energy: -42.884 bonds (distance) P-C4' energy: -35.822 flat angles C4'-P-C4' energy: -36.578 flat angles P-C4'-P energy: -26.100 tors. eta vs tors. theta energy: -60.064 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -691.734877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.734877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.557751 (E_RNA) where: Base-Base interactions energy: -498.289 where: short stacking energy: -208.123 Base-Backbone interact. energy: 0.279 local terms energy: -194.548470 where: bonds (distance) C4'-P energy: -27.470 bonds (distance) P-C4' energy: -30.108 flat angles C4'-P-C4' energy: -42.271 flat angles P-C4'-P energy: -31.900 tors. eta vs tors. theta energy: -62.800 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: 4, replica: 8 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -677.091244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.091244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.740654 (E_RNA) where: Base-Base interactions energy: -468.010 where: short stacking energy: -201.881 Base-Backbone interact. energy: -0.038 local terms energy: -209.692108 where: bonds (distance) C4'-P energy: -41.642 bonds (distance) P-C4' energy: -29.699 flat angles C4'-P-C4' energy: -39.585 flat angles P-C4'-P energy: -34.141 tors. eta vs tors. theta energy: -64.625 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: 5 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -645.971611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.971611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.018439 (E_RNA) where: Base-Base interactions energy: -448.218 where: short stacking energy: -183.058 Base-Backbone interact. energy: -0.048 local terms energy: -198.752954 where: bonds (distance) C4'-P energy: -35.166 bonds (distance) P-C4' energy: -36.776 flat angles C4'-P-C4' energy: -39.595 flat angles P-C4'-P energy: -28.216 tors. eta vs tors. theta energy: -59.000 Dist. restrs. and SS energy: 1.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -626.923449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.923449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.175676 (E_RNA) where: Base-Base interactions energy: -447.504 where: short stacking energy: -176.037 Base-Backbone interact. energy: -0.360 local terms energy: -179.311925 where: bonds (distance) C4'-P energy: -21.760 bonds (distance) P-C4' energy: -31.617 flat angles C4'-P-C4' energy: -39.754 flat angles P-C4'-P energy: -31.544 tors. eta vs tors. theta energy: -54.636 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: 1 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -585.777949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.777949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.051298 (E_RNA) where: Base-Base interactions energy: -424.780 where: short stacking energy: -173.871 Base-Backbone interact. energy: -0.323 local terms energy: -160.949045 where: bonds (distance) C4'-P energy: -30.145 bonds (distance) P-C4' energy: -35.336 flat angles C4'-P-C4' energy: -28.893 flat angles P-C4'-P energy: -17.593 tors. eta vs tors. theta energy: -48.981 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: 9 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -613.771758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.771758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.391491 (E_RNA) where: Base-Base interactions energy: -436.242 where: short stacking energy: -182.938 Base-Backbone interact. energy: 0.100 local terms energy: -178.249173 where: bonds (distance) C4'-P energy: -29.726 bonds (distance) P-C4' energy: -24.483 flat angles C4'-P-C4' energy: -35.647 flat angles P-C4'-P energy: -30.643 tors. eta vs tors. theta energy: -57.750 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: 4 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -579.370410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.370410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.556514 (E_RNA) where: Base-Base interactions energy: -416.339 where: short stacking energy: -160.515 Base-Backbone interact. energy: -1.001 local terms energy: -162.216723 where: bonds (distance) C4'-P energy: -41.363 bonds (distance) P-C4' energy: -22.015 flat angles C4'-P-C4' energy: -34.518 flat angles P-C4'-P energy: -19.391 tors. eta vs tors. theta energy: -44.929 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: 3 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -555.083149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.083149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.692978 (E_RNA) where: Base-Base interactions energy: -388.539 where: short stacking energy: -158.426 Base-Backbone interact. energy: -0.373 local terms energy: -166.780552 where: bonds (distance) C4'-P energy: -29.558 bonds (distance) P-C4' energy: -33.466 flat angles C4'-P-C4' energy: -34.516 flat angles P-C4'-P energy: -24.722 tors. eta vs tors. theta energy: -44.519 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -700.135394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.135394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.538674 (E_RNA) where: Base-Base interactions energy: -481.282 where: short stacking energy: -184.379 Base-Backbone interact. energy: -0.638 local terms energy: -218.618840 where: bonds (distance) C4'-P energy: -41.399 bonds (distance) P-C4' energy: -42.363 flat angles C4'-P-C4' energy: -45.967 flat angles P-C4'-P energy: -30.379 tors. eta vs tors. theta energy: -58.510 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -692.892835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.892835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.967495 (E_RNA) where: Base-Base interactions energy: -483.869 where: short stacking energy: -211.119 Base-Backbone interact. energy: -0.132 local terms energy: -208.966594 where: bonds (distance) C4'-P energy: -33.853 bonds (distance) P-C4' energy: -45.180 flat angles C4'-P-C4' energy: -42.787 flat angles P-C4'-P energy: -23.348 tors. eta vs tors. theta energy: -63.798 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: 3, replica: 7 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -676.210270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.210270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.779544 (E_RNA) where: Base-Base interactions energy: -480.264 where: short stacking energy: -194.967 Base-Backbone interact. energy: 0.055 local terms energy: -197.571055 where: bonds (distance) C4'-P energy: -34.582 bonds (distance) P-C4' energy: -29.067 flat angles C4'-P-C4' energy: -44.201 flat angles P-C4'-P energy: -30.511 tors. eta vs tors. theta energy: -59.210 Dist. restrs. and SS energy: 1.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -666.509085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.509085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.732776 (E_RNA) where: Base-Base interactions energy: -466.852 where: short stacking energy: -189.356 Base-Backbone interact. energy: -0.071 local terms energy: -199.810177 where: bonds (distance) C4'-P energy: -38.286 bonds (distance) P-C4' energy: -35.717 flat angles C4'-P-C4' energy: -38.665 flat angles P-C4'-P energy: -26.066 tors. eta vs tors. theta energy: -61.077 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: 440 Temperature: 1.100000 Total energy: -648.599738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.599738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.984551 (E_RNA) where: Base-Base interactions energy: -460.434 where: short stacking energy: -194.049 Base-Backbone interact. energy: -0.085 local terms energy: -188.464845 where: bonds (distance) C4'-P energy: -30.538 bonds (distance) P-C4' energy: -31.193 flat angles C4'-P-C4' energy: -41.976 flat angles P-C4'-P energy: -24.728 tors. eta vs tors. theta energy: -60.030 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: 6, replica: 10 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -650.164874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.164874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.627223 (E_RNA) where: Base-Base interactions energy: -450.585 where: short stacking energy: -187.848 Base-Backbone interact. energy: 0.317 local terms energy: -200.359233 where: bonds (distance) C4'-P energy: -33.437 bonds (distance) P-C4' energy: -39.035 flat angles C4'-P-C4' energy: -38.968 flat angles P-C4'-P energy: -30.472 tors. eta vs tors. theta energy: -58.448 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: 7, replica: 1 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -589.542636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.542636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.838263 (E_RNA) where: Base-Base interactions energy: -417.487 where: short stacking energy: -165.458 Base-Backbone interact. energy: -0.209 local terms energy: -172.142738 where: bonds (distance) C4'-P energy: -36.040 bonds (distance) P-C4' energy: -37.601 flat angles C4'-P-C4' energy: -28.828 flat angles P-C4'-P energy: -21.726 tors. eta vs tors. theta energy: -47.949 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: 8, replica: 9 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -612.541744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.541744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.121194 (E_RNA) where: Base-Base interactions energy: -431.547 where: short stacking energy: -170.457 Base-Backbone interact. energy: -0.118 local terms energy: -181.456255 where: bonds (distance) C4'-P energy: -27.783 bonds (distance) P-C4' energy: -36.646 flat angles C4'-P-C4' energy: -40.772 flat angles P-C4'-P energy: -27.034 tors. eta vs tors. theta energy: -49.221 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: 4 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -589.889382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.889382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.156801 (E_RNA) where: Base-Base interactions energy: -416.827 where: short stacking energy: -162.499 Base-Backbone interact. energy: -0.336 local terms energy: -172.994601 where: bonds (distance) C4'-P energy: -34.229 bonds (distance) P-C4' energy: -34.175 flat angles C4'-P-C4' energy: -32.616 flat angles P-C4'-P energy: -19.061 tors. eta vs tors. theta energy: -52.915 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: 3 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -586.832695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.832695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.198960 (E_RNA) where: Base-Base interactions energy: -421.303 where: short stacking energy: -171.973 Base-Backbone interact. energy: -0.040 local terms energy: -165.855877 where: bonds (distance) C4'-P energy: -21.961 bonds (distance) P-C4' energy: -29.227 flat angles C4'-P-C4' energy: -36.640 flat angles P-C4'-P energy: -29.970 tors. eta vs tors. theta energy: -48.058 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: 1, replica: 6 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -704.481549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.481549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.860218 (E_RNA) where: Base-Base interactions energy: -502.570 where: short stacking energy: -206.244 Base-Backbone interact. energy: -0.596 local terms energy: -201.694641 where: bonds (distance) C4'-P energy: -32.594 bonds (distance) P-C4' energy: -41.146 flat angles C4'-P-C4' energy: -42.403 flat angles P-C4'-P energy: -27.363 tors. eta vs tors. theta energy: -58.188 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: 2, replica: 2 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -684.213678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.213678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.425013 (E_RNA) where: Base-Base interactions energy: -473.353 where: short stacking energy: -191.908 Base-Backbone interact. energy: -0.091 local terms energy: -210.980505 where: bonds (distance) C4'-P energy: -36.991 bonds (distance) P-C4' energy: -39.285 flat angles C4'-P-C4' energy: -42.818 flat angles P-C4'-P energy: -35.138 tors. eta vs tors. theta energy: -56.748 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -673.462688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.462688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.228951 (E_RNA) where: Base-Base interactions energy: -480.230 where: short stacking energy: -197.211 Base-Backbone interact. energy: -0.238 local terms energy: -193.761202 where: bonds (distance) C4'-P energy: -33.109 bonds (distance) P-C4' energy: -35.040 flat angles C4'-P-C4' energy: -34.908 flat angles P-C4'-P energy: -28.706 tors. eta vs tors. theta energy: -61.998 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: 4, replica: 8 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -680.764724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.764724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.039535 (E_RNA) where: Base-Base interactions energy: -484.016 where: short stacking energy: -198.888 Base-Backbone interact. energy: -0.304 local terms energy: -196.719791 where: bonds (distance) C4'-P energy: -29.889 bonds (distance) P-C4' energy: -29.639 flat angles C4'-P-C4' energy: -42.299 flat angles P-C4'-P energy: -30.110 tors. eta vs tors. theta energy: -64.783 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -650.287477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.287477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.677072 (E_RNA) where: Base-Base interactions energy: -467.382 where: short stacking energy: -194.178 Base-Backbone interact. energy: -0.021 local terms energy: -183.273678 where: bonds (distance) C4'-P energy: -26.592 bonds (distance) P-C4' energy: -33.113 flat angles C4'-P-C4' energy: -38.932 flat angles P-C4'-P energy: -25.710 tors. eta vs tors. theta energy: -58.927 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: 10 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -654.214179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.214179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.135946 (E_RNA) where: Base-Base interactions energy: -463.555 where: short stacking energy: -195.015 Base-Backbone interact. energy: 0.649 local terms energy: -192.229156 where: bonds (distance) C4'-P energy: -34.649 bonds (distance) P-C4' energy: -30.904 flat angles C4'-P-C4' energy: -38.550 flat angles P-C4'-P energy: -24.786 tors. eta vs tors. theta energy: -63.341 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: 1 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -607.031357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.031357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.509917 (E_RNA) where: Base-Base interactions energy: -434.555 where: short stacking energy: -161.549 Base-Backbone interact. energy: 1.644 local terms energy: -174.598839 where: bonds (distance) C4'-P energy: -29.163 bonds (distance) P-C4' energy: -37.514 flat angles C4'-P-C4' energy: -38.771 flat angles P-C4'-P energy: -21.314 tors. eta vs tors. theta energy: -47.836 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: 9 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -597.477212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.477212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.687501 (E_RNA) where: Base-Base interactions energy: -405.880 where: short stacking energy: -171.876 Base-Backbone interact. energy: -0.288 local terms energy: -192.519406 where: bonds (distance) C4'-P energy: -38.929 bonds (distance) P-C4' energy: -39.690 flat angles C4'-P-C4' energy: -40.493 flat angles P-C4'-P energy: -20.613 tors. eta vs tors. theta energy: -52.794 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: 9, replica: 4 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -534.011630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.011630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.778212 (E_RNA) where: Base-Base interactions energy: -399.809 where: short stacking energy: -153.977 Base-Backbone interact. energy: -1.123 local terms energy: -133.846553 where: bonds (distance) C4'-P energy: -18.204 bonds (distance) P-C4' energy: -33.094 flat angles C4'-P-C4' energy: -21.218 flat angles P-C4'-P energy: -24.749 tors. eta vs tors. theta energy: -36.582 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: 10, replica: 3 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -585.139583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.139583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.403385 (E_RNA) where: Base-Base interactions energy: -419.965 where: short stacking energy: -161.142 Base-Backbone interact. energy: -0.218 local terms energy: -166.219990 where: bonds (distance) C4'-P energy: -25.793 bonds (distance) P-C4' energy: -26.774 flat angles C4'-P-C4' energy: -39.673 flat angles P-C4'-P energy: -23.206 tors. eta vs tors. theta energy: -50.775 Dist. restrs. and SS energy: 1.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -705.912537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.912537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.066777 (E_RNA) where: Base-Base interactions energy: -496.404 where: short stacking energy: -200.511 Base-Backbone interact. energy: -0.068 local terms energy: -210.594883 where: bonds (distance) C4'-P energy: -34.382 bonds (distance) P-C4' energy: -40.326 flat angles C4'-P-C4' energy: -44.328 flat angles P-C4'-P energy: -29.607 tors. eta vs tors. theta energy: -61.952 Dist. restrs. and SS energy: 1.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -693.865679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.865679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.279950 (E_RNA) where: Base-Base interactions energy: -487.286 where: short stacking energy: -194.843 Base-Backbone interact. energy: -0.323 local terms energy: -206.671108 where: bonds (distance) C4'-P energy: -35.323 bonds (distance) P-C4' energy: -35.698 flat angles C4'-P-C4' energy: -41.997 flat angles P-C4'-P energy: -29.434 tors. eta vs tors. theta energy: -64.219 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: 7 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -684.910330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.910330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.382630 (E_RNA) where: Base-Base interactions energy: -489.044 where: short stacking energy: -202.273 Base-Backbone interact. energy: -0.002 local terms energy: -196.336602 where: bonds (distance) C4'-P energy: -35.473 bonds (distance) P-C4' energy: -27.109 flat angles C4'-P-C4' energy: -36.877 flat angles P-C4'-P energy: -28.622 tors. eta vs tors. theta energy: -68.255 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: 4, replica: 8 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -654.344163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.344163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.699916 (E_RNA) where: Base-Base interactions energy: -458.554 where: short stacking energy: -200.774 Base-Backbone interact. energy: -0.024 local terms energy: -196.121410 where: bonds (distance) C4'-P energy: -35.125 bonds (distance) P-C4' energy: -35.515 flat angles C4'-P-C4' energy: -39.585 flat angles P-C4'-P energy: -26.531 tors. eta vs tors. theta energy: -59.366 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: 5, replica: 10 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -655.132430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.132430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.250587 (E_RNA) where: Base-Base interactions energy: -464.043 where: short stacking energy: -184.074 Base-Backbone interact. energy: -0.243 local terms energy: -190.964426 where: bonds (distance) C4'-P energy: -33.679 bonds (distance) P-C4' energy: -30.247 flat angles C4'-P-C4' energy: -41.817 flat angles P-C4'-P energy: -30.203 tors. eta vs tors. theta energy: -55.019 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: 6, replica: 5 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -641.664606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.664606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.016887 (E_RNA) where: Base-Base interactions energy: -464.269 where: short stacking energy: -181.520 Base-Backbone interact. energy: 0.531 local terms energy: -178.279011 where: bonds (distance) C4'-P energy: -24.861 bonds (distance) P-C4' energy: -35.608 flat angles C4'-P-C4' energy: -37.759 flat angles P-C4'-P energy: -24.720 tors. eta vs tors. theta energy: -55.332 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: 9 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -627.451235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.451235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.966220 (E_RNA) where: Base-Base interactions energy: -445.194 where: short stacking energy: -185.629 Base-Backbone interact. energy: -0.005 local terms energy: -182.766584 where: bonds (distance) C4'-P energy: -37.435 bonds (distance) P-C4' energy: -28.786 flat angles C4'-P-C4' energy: -39.902 flat angles P-C4'-P energy: -19.688 tors. eta vs tors. theta energy: -56.956 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -605.897366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.897366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.108129 (E_RNA) where: Base-Base interactions energy: -431.562 where: short stacking energy: -177.546 Base-Backbone interact. energy: -0.005 local terms energy: -174.541337 where: bonds (distance) C4'-P energy: -33.593 bonds (distance) P-C4' energy: -22.003 flat angles C4'-P-C4' energy: -38.812 flat angles P-C4'-P energy: -24.863 tors. eta vs tors. theta energy: -55.269 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: 9, replica: 3 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -613.743446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.743446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.978466 (E_RNA) where: Base-Base interactions energy: -429.420 where: short stacking energy: -185.922 Base-Backbone interact. energy: -0.212 local terms energy: -184.346686 where: bonds (distance) C4'-P energy: -32.322 bonds (distance) P-C4' energy: -29.373 flat angles C4'-P-C4' energy: -43.162 flat angles P-C4'-P energy: -24.460 tors. eta vs tors. theta energy: -55.030 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: 4 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -549.125970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.125970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.738675 (E_RNA) where: Base-Base interactions energy: -388.346 where: short stacking energy: -147.789 Base-Backbone interact. energy: -1.342 local terms energy: -160.051274 where: bonds (distance) C4'-P energy: -25.803 bonds (distance) P-C4' energy: -36.758 flat angles C4'-P-C4' energy: -33.265 flat angles P-C4'-P energy: -20.595 tors. eta vs tors. theta energy: -43.631 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: 1, replica: 2 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -700.732267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.732267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.620255 (E_RNA) where: Base-Base interactions energy: -489.730 where: short stacking energy: -208.057 Base-Backbone interact. energy: 0.345 local terms energy: -212.235463 where: bonds (distance) C4'-P energy: -38.127 bonds (distance) P-C4' energy: -39.377 flat angles C4'-P-C4' energy: -39.648 flat angles P-C4'-P energy: -33.745 tors. eta vs tors. theta energy: -61.339 Dist. restrs. and SS energy: 0.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -703.824377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.824377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.239318 (E_RNA) where: Base-Base interactions energy: -485.651 where: short stacking energy: -194.858 Base-Backbone interact. energy: -0.125 local terms energy: -218.463625 where: bonds (distance) C4'-P energy: -40.068 bonds (distance) P-C4' energy: -44.639 flat angles C4'-P-C4' energy: -44.429 flat angles P-C4'-P energy: -26.415 tors. eta vs tors. theta energy: -62.913 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: 443 Temperature: 1.000000 Total energy: -677.074631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.074631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.236220 (E_RNA) where: Base-Base interactions energy: -487.851 where: short stacking energy: -203.789 Base-Backbone interact. energy: -0.363 local terms energy: -189.022553 where: bonds (distance) C4'-P energy: -37.451 bonds (distance) P-C4' energy: -25.776 flat angles C4'-P-C4' energy: -37.554 flat angles P-C4'-P energy: -27.746 tors. eta vs tors. theta energy: -60.496 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: 443 Temperature: 1.050000 Total energy: -661.157924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.157924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.909213 (E_RNA) where: Base-Base interactions energy: -460.909 where: short stacking energy: -197.561 Base-Backbone interact. energy: -1.198 local terms energy: -199.801722 where: bonds (distance) C4'-P energy: -36.629 bonds (distance) P-C4' energy: -31.607 flat angles C4'-P-C4' energy: -43.210 flat angles P-C4'-P energy: -31.991 tors. eta vs tors. theta energy: -56.365 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: 5, replica: 8 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -648.427214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.427214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.461528 (E_RNA) where: Base-Base interactions energy: -463.694 where: short stacking energy: -183.089 Base-Backbone interact. energy: -0.170 local terms energy: -184.597308 where: bonds (distance) C4'-P energy: -25.337 bonds (distance) P-C4' energy: -34.705 flat angles C4'-P-C4' energy: -43.463 flat angles P-C4'-P energy: -22.183 tors. eta vs tors. theta energy: -58.910 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: 6, replica: 9 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -634.408969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.408969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.021976 (E_RNA) where: Base-Base interactions energy: -462.792 where: short stacking energy: -175.567 Base-Backbone interact. energy: 0.052 local terms energy: -173.281448 where: bonds (distance) C4'-P energy: -31.895 bonds (distance) P-C4' energy: -23.549 flat angles C4'-P-C4' energy: -36.754 flat angles P-C4'-P energy: -21.857 tors. eta vs tors. theta energy: -59.225 Dist. restrs. and SS energy: 1.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -620.476726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.476726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.952069 (E_RNA) where: Base-Base interactions energy: -444.945 where: short stacking energy: -191.878 Base-Backbone interact. energy: 0.552 local terms energy: -176.559245 where: bonds (distance) C4'-P energy: -22.727 bonds (distance) P-C4' energy: -36.328 flat angles C4'-P-C4' energy: -29.438 flat angles P-C4'-P energy: -24.760 tors. eta vs tors. theta energy: -63.307 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: 3 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -608.975173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.975173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.332638 (E_RNA) where: Base-Base interactions energy: -436.802 where: short stacking energy: -171.746 Base-Backbone interact. energy: -0.101 local terms energy: -172.430076 where: bonds (distance) C4'-P energy: -37.059 bonds (distance) P-C4' energy: -30.828 flat angles C4'-P-C4' energy: -36.579 flat angles P-C4'-P energy: -13.775 tors. eta vs tors. theta energy: -54.189 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: 9, replica: 1 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -615.396677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.396677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.706577 (E_RNA) where: Base-Base interactions energy: -425.168 where: short stacking energy: -171.334 Base-Backbone interact. energy: -0.083 local terms energy: -190.455343 where: bonds (distance) C4'-P energy: -29.322 bonds (distance) P-C4' energy: -33.463 flat angles C4'-P-C4' energy: -42.399 flat angles P-C4'-P energy: -28.225 tors. eta vs tors. theta energy: -57.046 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: 4 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -537.593967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.593967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.694638 (E_RNA) where: Base-Base interactions energy: -375.464 where: short stacking energy: -150.532 Base-Backbone interact. energy: -0.136 local terms energy: -167.094780 where: bonds (distance) C4'-P energy: -35.311 bonds (distance) P-C4' energy: -27.718 flat angles C4'-P-C4' energy: -39.183 flat angles P-C4'-P energy: -17.915 tors. eta vs tors. theta energy: -46.967 Dist. restrs. and SS energy: 5.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -713.315572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.315572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.478649 (E_RNA) where: Base-Base interactions energy: -499.880 where: short stacking energy: -207.231 Base-Backbone interact. energy: -0.131 local terms energy: -213.468081 where: bonds (distance) C4'-P energy: -36.115 bonds (distance) P-C4' energy: -37.972 flat angles C4'-P-C4' energy: -44.737 flat angles P-C4'-P energy: -28.847 tors. eta vs tors. theta energy: -65.798 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: 2, replica: 2 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -707.389707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.389707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.501435 (E_RNA) where: Base-Base interactions energy: -505.764 where: short stacking energy: -214.057 Base-Backbone interact. energy: -0.415 local terms energy: -203.321630 where: bonds (distance) C4'-P energy: -35.958 bonds (distance) P-C4' energy: -31.798 flat angles C4'-P-C4' energy: -43.545 flat angles P-C4'-P energy: -24.345 tors. eta vs tors. theta energy: -67.676 Dist. restrs. and SS energy: 2.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -670.191632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.191632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.135085 (E_RNA) where: Base-Base interactions energy: -449.329 where: short stacking energy: -184.643 Base-Backbone interact. energy: -0.345 local terms energy: -221.460703 where: bonds (distance) C4'-P energy: -42.435 bonds (distance) P-C4' energy: -43.129 flat angles C4'-P-C4' energy: -47.174 flat angles P-C4'-P energy: -31.682 tors. eta vs tors. theta energy: -57.041 Dist. restrs. and SS energy: 0.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -673.914786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.914786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.075084 (E_RNA) where: Base-Base interactions energy: -465.758 where: short stacking energy: -197.198 Base-Backbone interact. energy: -0.863 local terms energy: -207.453837 where: bonds (distance) C4'-P energy: -42.283 bonds (distance) P-C4' energy: -38.396 flat angles C4'-P-C4' energy: -42.614 flat angles P-C4'-P energy: -21.962 tors. eta vs tors. theta energy: -62.199 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -641.474442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.474442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.372163 (E_RNA) where: Base-Base interactions energy: -447.914 where: short stacking energy: -181.419 Base-Backbone interact. energy: -0.354 local terms energy: -194.103393 where: bonds (distance) C4'-P energy: -35.971 bonds (distance) P-C4' energy: -42.711 flat angles C4'-P-C4' energy: -37.879 flat angles P-C4'-P energy: -22.981 tors. eta vs tors. theta energy: -54.561 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: 6, replica: 9 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -632.592626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.592626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.438766 (E_RNA) where: Base-Base interactions energy: -440.901 where: short stacking energy: -182.790 Base-Backbone interact. energy: -0.090 local terms energy: -192.447798 where: bonds (distance) C4'-P energy: -36.679 bonds (distance) P-C4' energy: -36.402 flat angles C4'-P-C4' energy: -39.521 flat angles P-C4'-P energy: -26.230 tors. eta vs tors. theta energy: -53.615 Dist. restrs. and SS energy: 0.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -642.761844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.761844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.092499 (E_RNA) where: Base-Base interactions energy: -440.958 where: short stacking energy: -189.699 Base-Backbone interact. energy: -0.498 local terms energy: -201.637102 where: bonds (distance) C4'-P energy: -35.141 bonds (distance) P-C4' energy: -38.115 flat angles C4'-P-C4' energy: -39.741 flat angles P-C4'-P energy: -30.953 tors. eta vs tors. theta energy: -57.687 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: 3 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -621.690893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.690893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.993383 (E_RNA) where: Base-Base interactions energy: -447.029 where: short stacking energy: -179.520 Base-Backbone interact. energy: -0.022 local terms energy: -174.942279 where: bonds (distance) C4'-P energy: -23.635 bonds (distance) P-C4' energy: -37.122 flat angles C4'-P-C4' energy: -36.603 flat angles P-C4'-P energy: -25.640 tors. eta vs tors. theta energy: -51.942 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: 1 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -568.198293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.198293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.558334 (E_RNA) where: Base-Base interactions energy: -401.474 where: short stacking energy: -152.039 Base-Backbone interact. energy: -0.693 local terms energy: -166.391480 where: bonds (distance) C4'-P energy: -27.509 bonds (distance) P-C4' energy: -36.981 flat angles C4'-P-C4' energy: -32.243 flat angles P-C4'-P energy: -24.673 tors. eta vs tors. theta energy: -44.987 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -517.820578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.820578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.185015 (E_RNA) where: Base-Base interactions energy: -388.058 where: short stacking energy: -161.837 Base-Backbone interact. energy: 3.768 local terms energy: -133.894762 where: bonds (distance) C4'-P energy: -22.935 bonds (distance) P-C4' energy: -22.157 flat angles C4'-P-C4' energy: -34.369 flat angles P-C4'-P energy: -17.772 tors. eta vs tors. theta energy: -36.661 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: 6 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -703.318282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.318282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.475336 (E_RNA) where: Base-Base interactions energy: -488.780 where: short stacking energy: -206.452 Base-Backbone interact. energy: -1.055 local terms energy: -213.641252 where: bonds (distance) C4'-P energy: -34.264 bonds (distance) P-C4' energy: -37.896 flat angles C4'-P-C4' energy: -44.260 flat angles P-C4'-P energy: -32.381 tors. eta vs tors. theta energy: -64.841 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: 2 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -695.061835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.061835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.919583 (E_RNA) where: Base-Base interactions energy: -493.137 where: short stacking energy: -217.602 Base-Backbone interact. energy: -0.302 local terms energy: -202.480336 where: bonds (distance) C4'-P energy: -32.587 bonds (distance) P-C4' energy: -33.982 flat angles C4'-P-C4' energy: -40.190 flat angles P-C4'-P energy: -30.587 tors. eta vs tors. theta energy: -65.134 Dist. restrs. and SS energy: 0.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -680.662740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.662740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.724923 (E_RNA) where: Base-Base interactions energy: -478.794 where: short stacking energy: -207.890 Base-Backbone interact. energy: -0.008 local terms energy: -201.923061 where: bonds (distance) C4'-P energy: -35.810 bonds (distance) P-C4' energy: -35.485 flat angles C4'-P-C4' energy: -40.488 flat angles P-C4'-P energy: -24.080 tors. eta vs tors. theta energy: -66.061 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: 4, replica: 8 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -648.919676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.919676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.431206 (E_RNA) where: Base-Base interactions energy: -454.994 where: short stacking energy: -185.424 Base-Backbone interact. energy: -0.234 local terms energy: -194.202703 where: bonds (distance) C4'-P energy: -30.406 bonds (distance) P-C4' energy: -41.908 flat angles C4'-P-C4' energy: -40.941 flat angles P-C4'-P energy: -27.991 tors. eta vs tors. theta energy: -52.956 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -664.408715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.408715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.809756 (E_RNA) where: Base-Base interactions energy: -469.129 where: short stacking energy: -202.401 Base-Backbone interact. energy: 0.426 local terms energy: -196.106395 where: bonds (distance) C4'-P energy: -27.843 bonds (distance) P-C4' energy: -36.233 flat angles C4'-P-C4' energy: -41.154 flat angles P-C4'-P energy: -28.654 tors. eta vs tors. theta energy: -62.223 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -639.965301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.965301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.211498 (E_RNA) where: Base-Base interactions energy: -446.518 where: short stacking energy: -188.175 Base-Backbone interact. energy: -0.135 local terms energy: -193.558416 where: bonds (distance) C4'-P energy: -31.592 bonds (distance) P-C4' energy: -38.517 flat angles C4'-P-C4' energy: -40.153 flat angles P-C4'-P energy: -22.637 tors. eta vs tors. theta energy: -60.658 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: 5 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -651.289921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.289921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.933043 (E_RNA) where: Base-Base interactions energy: -445.403 where: short stacking energy: -190.508 Base-Backbone interact. energy: -0.317 local terms energy: -206.212992 where: bonds (distance) C4'-P energy: -40.259 bonds (distance) P-C4' energy: -35.215 flat angles C4'-P-C4' energy: -41.049 flat angles P-C4'-P energy: -30.202 tors. eta vs tors. theta energy: -59.489 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: 8, replica: 1 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -606.602372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.602372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.556127 (E_RNA) where: Base-Base interactions energy: -445.234 where: short stacking energy: -186.289 Base-Backbone interact. energy: -0.100 local terms energy: -162.221462 where: bonds (distance) C4'-P energy: -18.640 bonds (distance) P-C4' energy: -30.134 flat angles C4'-P-C4' energy: -34.941 flat angles P-C4'-P energy: -23.540 tors. eta vs tors. theta energy: -54.968 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: 3 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -583.759357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.759357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.897748 (E_RNA) where: Base-Base interactions energy: -410.283 where: short stacking energy: -171.354 Base-Backbone interact. energy: -0.236 local terms energy: -174.379280 where: bonds (distance) C4'-P energy: -29.374 bonds (distance) P-C4' energy: -28.155 flat angles C4'-P-C4' energy: -38.355 flat angles P-C4'-P energy: -21.811 tors. eta vs tors. theta energy: -56.684 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: 10, replica: 4 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -518.484955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.484955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.546872 (E_RNA) where: Base-Base interactions energy: -380.259 where: short stacking energy: -152.379 Base-Backbone interact. energy: 0.569 local terms energy: -143.856901 where: bonds (distance) C4'-P energy: -24.430 bonds (distance) P-C4' energy: -21.243 flat angles C4'-P-C4' energy: -37.312 flat angles P-C4'-P energy: -25.138 tors. eta vs tors. theta energy: -35.734 Dist. restrs. and SS energy: 5.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -719.886958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.886958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.101567 (E_RNA) where: Base-Base interactions energy: -511.963 where: short stacking energy: -213.175 Base-Backbone interact. energy: -0.908 local terms energy: -207.229795 where: bonds (distance) C4'-P energy: -31.653 bonds (distance) P-C4' energy: -33.979 flat angles C4'-P-C4' energy: -44.638 flat angles P-C4'-P energy: -30.680 tors. eta vs tors. theta energy: -66.280 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -698.750151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.750151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.375778 (E_RNA) where: Base-Base interactions energy: -493.414 where: short stacking energy: -198.186 Base-Backbone interact. energy: -0.022 local terms energy: -205.939281 where: bonds (distance) C4'-P energy: -43.198 bonds (distance) P-C4' energy: -29.163 flat angles C4'-P-C4' energy: -43.995 flat angles P-C4'-P energy: -24.970 tors. eta vs tors. theta energy: -64.613 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -679.584973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.584973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.087688 (E_RNA) where: Base-Base interactions energy: -478.515 where: short stacking energy: -193.030 Base-Backbone interact. energy: -0.237 local terms energy: -201.335723 where: bonds (distance) C4'-P energy: -31.114 bonds (distance) P-C4' energy: -35.923 flat angles C4'-P-C4' energy: -42.182 flat angles P-C4'-P energy: -29.873 tors. eta vs tors. theta energy: -62.243 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -664.427000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.427000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.324289 (E_RNA) where: Base-Base interactions energy: -468.011 where: short stacking energy: -186.403 Base-Backbone interact. energy: -0.015 local terms energy: -197.298892 where: bonds (distance) C4'-P energy: -34.810 bonds (distance) P-C4' energy: -37.005 flat angles C4'-P-C4' energy: -40.812 flat angles P-C4'-P energy: -26.617 tors. eta vs tors. theta energy: -58.055 Dist. restrs. and SS energy: 0.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -641.932345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.932345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.467520 (E_RNA) where: Base-Base interactions energy: -456.072 where: short stacking energy: -205.241 Base-Backbone interact. energy: -0.188 local terms energy: -186.207233 where: bonds (distance) C4'-P energy: -24.516 bonds (distance) P-C4' energy: -35.328 flat angles C4'-P-C4' energy: -39.023 flat angles P-C4'-P energy: -29.888 tors. eta vs tors. theta energy: -57.453 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -630.965197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.965197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.167679 (E_RNA) where: Base-Base interactions energy: -452.994 where: short stacking energy: -188.589 Base-Backbone interact. energy: -0.266 local terms energy: -177.908048 where: bonds (distance) C4'-P energy: -28.082 bonds (distance) P-C4' energy: -32.395 flat angles C4'-P-C4' energy: -37.098 flat angles P-C4'-P energy: -24.162 tors. eta vs tors. theta energy: -56.171 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -600.324100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.324100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.611209 (E_RNA) where: Base-Base interactions energy: -432.727 where: short stacking energy: -170.969 Base-Backbone interact. energy: -0.163 local terms energy: -167.720523 where: bonds (distance) C4'-P energy: -25.826 bonds (distance) P-C4' energy: -36.823 flat angles C4'-P-C4' energy: -35.413 flat angles P-C4'-P energy: -23.650 tors. eta vs tors. theta energy: -46.009 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: 446 Temperature: 1.250000 Total energy: -573.957789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.957789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.914858 (E_RNA) where: Base-Base interactions energy: -409.179 where: short stacking energy: -179.435 Base-Backbone interact. energy: -0.176 local terms energy: -165.559682 where: bonds (distance) C4'-P energy: -23.411 bonds (distance) P-C4' energy: -27.957 flat angles C4'-P-C4' energy: -37.018 flat angles P-C4'-P energy: -27.340 tors. eta vs tors. theta energy: -49.834 Dist. restrs. and SS energy: 0.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -607.558616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.558616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.812097 (E_RNA) where: Base-Base interactions energy: -432.687 where: short stacking energy: -182.902 Base-Backbone interact. energy: -0.009 local terms energy: -175.115827 where: bonds (distance) C4'-P energy: -30.439 bonds (distance) P-C4' energy: -28.491 flat angles C4'-P-C4' energy: -35.416 flat angles P-C4'-P energy: -23.868 tors. eta vs tors. theta energy: -56.901 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -550.811819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.811819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.586299 (E_RNA) where: Base-Base interactions energy: -399.394 where: short stacking energy: -154.510 Base-Backbone interact. energy: -0.617 local terms energy: -151.575328 where: bonds (distance) C4'-P energy: -24.527 bonds (distance) P-C4' energy: -28.356 flat angles C4'-P-C4' energy: -39.986 flat angles P-C4'-P energy: -18.422 tors. eta vs tors. theta energy: -40.285 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: 1, replica: 2 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -714.332324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.332324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.285804 (E_RNA) where: Base-Base interactions energy: -503.821 where: short stacking energy: -205.848 Base-Backbone interact. energy: -0.183 local terms energy: -212.281399 where: bonds (distance) C4'-P energy: -40.396 bonds (distance) P-C4' energy: -39.022 flat angles C4'-P-C4' energy: -38.950 flat angles P-C4'-P energy: -27.661 tors. eta vs tors. theta energy: -66.252 Dist. restrs. and SS energy: 1.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -697.330565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.330565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.582635 (E_RNA) where: Base-Base interactions energy: -486.691 where: short stacking energy: -192.579 Base-Backbone interact. energy: -0.141 local terms energy: -211.750764 where: bonds (distance) C4'-P energy: -41.977 bonds (distance) P-C4' energy: -36.308 flat angles C4'-P-C4' energy: -39.145 flat angles P-C4'-P energy: -31.469 tors. eta vs tors. theta energy: -62.852 Dist. restrs. and SS energy: 1.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -681.829544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.829544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.423705 (E_RNA) where: Base-Base interactions energy: -478.241 where: short stacking energy: -204.810 Base-Backbone interact. energy: -0.057 local terms energy: -204.125753 where: bonds (distance) C4'-P energy: -32.469 bonds (distance) P-C4' energy: -34.832 flat angles C4'-P-C4' energy: -42.215 flat angles P-C4'-P energy: -30.940 tors. eta vs tors. theta energy: -63.669 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: 8 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -671.435505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.435505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.520664 (E_RNA) where: Base-Base interactions energy: -471.530 where: short stacking energy: -189.389 Base-Backbone interact. energy: -0.125 local terms energy: -200.865710 where: bonds (distance) C4'-P energy: -31.636 bonds (distance) P-C4' energy: -39.529 flat angles C4'-P-C4' energy: -41.295 flat angles P-C4'-P energy: -28.304 tors. eta vs tors. theta energy: -60.100 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: 5, replica: 9 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -647.807999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.807999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.006674 (E_RNA) where: Base-Base interactions energy: -461.450 where: short stacking energy: -193.297 Base-Backbone interact. energy: -0.628 local terms energy: -185.928592 where: bonds (distance) C4'-P energy: -29.789 bonds (distance) P-C4' energy: -36.094 flat angles C4'-P-C4' energy: -35.374 flat angles P-C4'-P energy: -25.218 tors. eta vs tors. theta energy: -59.455 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: 5 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -625.840872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.840872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.296801 (E_RNA) where: Base-Base interactions energy: -443.724 where: short stacking energy: -180.518 Base-Backbone interact. energy: -0.404 local terms energy: -182.168455 where: bonds (distance) C4'-P energy: -33.177 bonds (distance) P-C4' energy: -28.093 flat angles C4'-P-C4' energy: -38.757 flat angles P-C4'-P energy: -26.818 tors. eta vs tors. theta energy: -55.324 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: 7, replica: 7 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -621.903563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.903563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.190740 (E_RNA) where: Base-Base interactions energy: -437.673 where: short stacking energy: -170.230 Base-Backbone interact. energy: -0.049 local terms energy: -184.468146 where: bonds (distance) C4'-P energy: -27.392 bonds (distance) P-C4' energy: -38.359 flat angles C4'-P-C4' energy: -40.340 flat angles P-C4'-P energy: -21.480 tors. eta vs tors. theta energy: -56.897 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: 3 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -604.962817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.962817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.243339 (E_RNA) where: Base-Base interactions energy: -433.913 where: short stacking energy: -165.226 Base-Backbone interact. energy: 0.791 local terms energy: -172.121781 where: bonds (distance) C4'-P energy: -30.181 bonds (distance) P-C4' energy: -32.902 flat angles C4'-P-C4' energy: -40.215 flat angles P-C4'-P energy: -26.225 tors. eta vs tors. theta energy: -42.598 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: 1 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -546.188142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.188142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.926138 (E_RNA) where: Base-Base interactions energy: -391.486 where: short stacking energy: -155.210 Base-Backbone interact. energy: -0.241 local terms energy: -155.199562 where: bonds (distance) C4'-P energy: -33.170 bonds (distance) P-C4' energy: -25.462 flat angles C4'-P-C4' energy: -32.913 flat angles P-C4'-P energy: -22.241 tors. eta vs tors. theta energy: -41.413 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: 447 Temperature: 1.350000 Total energy: -498.163699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.163699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.518681 (E_RNA) where: Base-Base interactions energy: -355.526 where: short stacking energy: -142.946 Base-Backbone interact. energy: -0.745 local terms energy: -149.247813 where: bonds (distance) C4'-P energy: -30.188 bonds (distance) P-C4' energy: -29.159 flat angles C4'-P-C4' energy: -31.006 flat angles P-C4'-P energy: -24.070 tors. eta vs tors. theta energy: -34.824 Dist. restrs. and SS energy: 7.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -705.051587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.051587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.187345 (E_RNA) where: Base-Base interactions energy: -489.633 where: short stacking energy: -215.942 Base-Backbone interact. energy: -0.289 local terms energy: -215.265261 where: bonds (distance) C4'-P energy: -32.145 bonds (distance) P-C4' energy: -36.676 flat angles C4'-P-C4' energy: -45.221 flat angles P-C4'-P energy: -34.266 tors. eta vs tors. theta energy: -66.959 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: 6 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -703.913657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.913657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.122419 (E_RNA) where: Base-Base interactions energy: -493.058 where: short stacking energy: -201.370 Base-Backbone interact. energy: -0.056 local terms energy: -211.008635 where: bonds (distance) C4'-P energy: -40.395 bonds (distance) P-C4' energy: -35.479 flat angles C4'-P-C4' energy: -42.768 flat angles P-C4'-P energy: -29.185 tors. eta vs tors. theta energy: -63.182 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: 3, replica: 8 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -684.753816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.753816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.561184 (E_RNA) where: Base-Base interactions energy: -485.466 where: short stacking energy: -193.257 Base-Backbone interact. energy: -0.126 local terms energy: -199.968524 where: bonds (distance) C4'-P energy: -35.919 bonds (distance) P-C4' energy: -32.748 flat angles C4'-P-C4' energy: -42.738 flat angles P-C4'-P energy: -31.183 tors. eta vs tors. theta energy: -57.381 Dist. restrs. and SS energy: 0.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -674.110924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.110924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.076428 (E_RNA) where: Base-Base interactions energy: -481.243 where: short stacking energy: -181.200 Base-Backbone interact. energy: -0.153 local terms energy: -194.680703 where: bonds (distance) C4'-P energy: -36.123 bonds (distance) P-C4' energy: -33.566 flat angles C4'-P-C4' energy: -40.222 flat angles P-C4'-P energy: -22.999 tors. eta vs tors. theta energy: -61.771 Dist. restrs. and SS energy: 1.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -646.081093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.081093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.582061 (E_RNA) where: Base-Base interactions energy: -469.143 where: short stacking energy: -191.527 Base-Backbone interact. energy: -0.418 local terms energy: -177.020508 where: bonds (distance) C4'-P energy: -35.203 bonds (distance) P-C4' energy: -30.150 flat angles C4'-P-C4' energy: -40.629 flat angles P-C4'-P energy: -21.735 tors. eta vs tors. theta energy: -49.304 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: 9 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -636.243033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.243033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.646374 (E_RNA) where: Base-Base interactions energy: -450.714 where: short stacking energy: -189.176 Base-Backbone interact. energy: 0.656 local terms energy: -186.587959 where: bonds (distance) C4'-P energy: -34.042 bonds (distance) P-C4' energy: -32.096 flat angles C4'-P-C4' energy: -37.593 flat angles P-C4'-P energy: -25.922 tors. eta vs tors. theta energy: -56.935 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: 7, replica: 3 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -613.022764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.022764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.441421 (E_RNA) where: Base-Base interactions energy: -434.494 where: short stacking energy: -170.793 Base-Backbone interact. energy: -1.401 local terms energy: -177.546117 where: bonds (distance) C4'-P energy: -26.144 bonds (distance) P-C4' energy: -33.576 flat angles C4'-P-C4' energy: -34.302 flat angles P-C4'-P energy: -23.375 tors. eta vs tors. theta energy: -60.150 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: 7 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -604.296613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.296613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.744383 (E_RNA) where: Base-Base interactions energy: -431.047 where: short stacking energy: -166.730 Base-Backbone interact. energy: -0.020 local terms energy: -173.677771 where: bonds (distance) C4'-P energy: -29.018 bonds (distance) P-C4' energy: -21.845 flat angles C4'-P-C4' energy: -40.602 flat angles P-C4'-P energy: -23.750 tors. eta vs tors. theta energy: -58.462 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: 9, replica: 1 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -543.972169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.972169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.194610 (E_RNA) where: Base-Base interactions energy: -385.360 where: short stacking energy: -148.490 Base-Backbone interact. energy: -0.276 local terms energy: -158.558829 where: bonds (distance) C4'-P energy: -27.816 bonds (distance) P-C4' energy: -34.017 flat angles C4'-P-C4' energy: -27.771 flat angles P-C4'-P energy: -26.804 tors. eta vs tors. theta energy: -42.151 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: 10, replica: 4 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -529.219378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.219378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.215883 (E_RNA) where: Base-Base interactions energy: -386.478 where: short stacking energy: -149.648 Base-Backbone interact. energy: -0.687 local terms energy: -143.050952 where: bonds (distance) C4'-P energy: -30.717 bonds (distance) P-C4' energy: -27.979 flat angles C4'-P-C4' energy: -30.856 flat angles P-C4'-P energy: -19.018 tors. eta vs tors. theta energy: -34.480 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: 1, replica: 2 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -710.399025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.399025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.908863 (E_RNA) where: Base-Base interactions energy: -503.269 where: short stacking energy: -213.363 Base-Backbone interact. energy: -0.009 local terms energy: -207.630929 where: bonds (distance) C4'-P energy: -37.104 bonds (distance) P-C4' energy: -34.455 flat angles C4'-P-C4' energy: -42.209 flat angles P-C4'-P energy: -27.965 tors. eta vs tors. theta energy: -65.899 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -695.452838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.452838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.479077 (E_RNA) where: Base-Base interactions energy: -493.241 where: short stacking energy: -211.521 Base-Backbone interact. energy: -0.389 local terms energy: -201.849997 where: bonds (distance) C4'-P energy: -38.765 bonds (distance) P-C4' energy: -29.910 flat angles C4'-P-C4' energy: -40.936 flat angles P-C4'-P energy: -30.492 tors. eta vs tors. theta energy: -61.747 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: 3, replica: 8 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -694.157258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.157258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.364038 (E_RNA) where: Base-Base interactions energy: -489.441 where: short stacking energy: -207.408 Base-Backbone interact. energy: -0.057 local terms energy: -204.866279 where: bonds (distance) C4'-P energy: -33.751 bonds (distance) P-C4' energy: -37.673 flat angles C4'-P-C4' energy: -41.085 flat angles P-C4'-P energy: -26.068 tors. eta vs tors. theta energy: -66.289 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: 4, replica: 5 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -658.827146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.827146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.263180 (E_RNA) where: Base-Base interactions energy: -463.221 where: short stacking energy: -190.572 Base-Backbone interact. energy: -0.484 local terms energy: -195.557355 where: bonds (distance) C4'-P energy: -36.377 bonds (distance) P-C4' energy: -36.778 flat angles C4'-P-C4' energy: -46.320 flat angles P-C4'-P energy: -22.371 tors. eta vs tors. theta energy: -53.711 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -643.659849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.659849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.802687 (E_RNA) where: Base-Base interactions energy: -465.677 where: short stacking energy: -185.096 Base-Backbone interact. energy: 0.734 local terms energy: -178.859120 where: bonds (distance) C4'-P energy: -19.973 bonds (distance) P-C4' energy: -34.576 flat angles C4'-P-C4' energy: -44.156 flat angles P-C4'-P energy: -28.242 tors. eta vs tors. theta energy: -51.912 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: 9 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -621.325679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.325679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.927182 (E_RNA) where: Base-Base interactions energy: -433.657 where: short stacking energy: -173.984 Base-Backbone interact. energy: 0.034 local terms energy: -188.304145 where: bonds (distance) C4'-P energy: -39.948 bonds (distance) P-C4' energy: -32.396 flat angles C4'-P-C4' energy: -41.793 flat angles P-C4'-P energy: -19.475 tors. eta vs tors. theta energy: -54.692 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -605.038385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.038385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.475403 (E_RNA) where: Base-Base interactions energy: -414.682 where: short stacking energy: -168.799 Base-Backbone interact. energy: -0.155 local terms energy: -190.638972 where: bonds (distance) C4'-P energy: -37.348 bonds (distance) P-C4' energy: -36.641 flat angles C4'-P-C4' energy: -35.256 flat angles P-C4'-P energy: -28.837 tors. eta vs tors. theta energy: -52.557 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: 8, replica: 7 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -640.114471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.114471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.756043 (E_RNA) where: Base-Base interactions energy: -454.641 where: short stacking energy: -194.182 Base-Backbone interact. energy: -0.477 local terms energy: -185.637376 where: bonds (distance) C4'-P energy: -32.993 bonds (distance) P-C4' energy: -29.213 flat angles C4'-P-C4' energy: -39.832 flat angles P-C4'-P energy: -19.866 tors. eta vs tors. theta energy: -63.734 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -557.539384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.539384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.016305 (E_RNA) where: Base-Base interactions energy: -381.954 where: short stacking energy: -148.687 Base-Backbone interact. energy: -0.567 local terms energy: -175.495215 where: bonds (distance) C4'-P energy: -35.053 bonds (distance) P-C4' energy: -34.449 flat angles C4'-P-C4' energy: -38.408 flat angles P-C4'-P energy: -22.432 tors. eta vs tors. theta energy: -45.152 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: 4 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -565.872725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.872725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.338157 (E_RNA) where: Base-Base interactions energy: -389.657 where: short stacking energy: -156.128 Base-Backbone interact. energy: -0.043 local terms energy: -176.637757 where: bonds (distance) C4'-P energy: -32.568 bonds (distance) P-C4' energy: -33.096 flat angles C4'-P-C4' energy: -39.568 flat angles P-C4'-P energy: -31.409 tors. eta vs tors. theta energy: -39.997 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: 6 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -704.557913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.557913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.826711 (E_RNA) where: Base-Base interactions energy: -487.270 where: short stacking energy: -212.855 Base-Backbone interact. energy: -0.404 local terms energy: -217.152196 where: bonds (distance) C4'-P energy: -38.760 bonds (distance) P-C4' energy: -38.612 flat angles C4'-P-C4' energy: -41.625 flat angles P-C4'-P energy: -32.132 tors. eta vs tors. theta energy: -66.024 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -688.677509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.677509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.812569 (E_RNA) where: Base-Base interactions energy: -478.507 where: short stacking energy: -195.289 Base-Backbone interact. energy: -0.353 local terms energy: -209.953350 where: bonds (distance) C4'-P energy: -35.010 bonds (distance) P-C4' energy: -36.823 flat angles C4'-P-C4' energy: -43.563 flat angles P-C4'-P energy: -28.660 tors. eta vs tors. theta energy: -65.898 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: 8 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -690.221946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.221946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.521797 (E_RNA) where: Base-Base interactions energy: -499.203 where: short stacking energy: -205.254 Base-Backbone interact. energy: -0.006 local terms energy: -191.312795 where: bonds (distance) C4'-P energy: -24.693 bonds (distance) P-C4' energy: -34.383 flat angles C4'-P-C4' energy: -42.046 flat angles P-C4'-P energy: -27.480 tors. eta vs tors. theta energy: -62.711 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: 450 Temperature: 1.050000 Total energy: -656.075704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.075704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.517117 (E_RNA) where: Base-Base interactions energy: -462.611 where: short stacking energy: -191.635 Base-Backbone interact. energy: -0.062 local terms energy: -193.843616 where: bonds (distance) C4'-P energy: -37.291 bonds (distance) P-C4' energy: -24.043 flat angles C4'-P-C4' energy: -43.987 flat angles P-C4'-P energy: -28.622 tors. eta vs tors. theta energy: -59.900 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: 5, replica: 10 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -630.093964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.093964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.673266 (E_RNA) where: Base-Base interactions energy: -439.562 where: short stacking energy: -173.277 Base-Backbone interact. energy: -0.173 local terms energy: -190.938551 where: bonds (distance) C4'-P energy: -35.785 bonds (distance) P-C4' energy: -35.298 flat angles C4'-P-C4' energy: -43.420 flat angles P-C4'-P energy: -25.528 tors. eta vs tors. theta energy: -50.908 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: 9 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -615.728501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.728501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.063573 (E_RNA) where: Base-Base interactions energy: -444.447 where: short stacking energy: -174.093 Base-Backbone interact. energy: -0.108 local terms energy: -171.507860 where: bonds (distance) C4'-P energy: -23.016 bonds (distance) P-C4' energy: -34.509 flat angles C4'-P-C4' energy: -37.486 flat angles P-C4'-P energy: -23.950 tors. eta vs tors. theta energy: -52.546 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: 3 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -607.912330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.912330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.076601 (E_RNA) where: Base-Base interactions energy: -436.611 where: short stacking energy: -174.535 Base-Backbone interact. energy: -0.137 local terms energy: -171.328714 where: bonds (distance) C4'-P energy: -27.663 bonds (distance) P-C4' energy: -27.596 flat angles C4'-P-C4' energy: -41.057 flat angles P-C4'-P energy: -25.593 tors. eta vs tors. theta energy: -49.420 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: 8, replica: 7 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -631.066823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.066823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.226942 (E_RNA) where: Base-Base interactions energy: -453.843 where: short stacking energy: -180.727 Base-Backbone interact. energy: 0.819 local terms energy: -179.203124 where: bonds (distance) C4'-P energy: -29.629 bonds (distance) P-C4' energy: -30.688 flat angles C4'-P-C4' energy: -35.765 flat angles P-C4'-P energy: -26.872 tors. eta vs tors. theta energy: -56.250 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: 4 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -569.957099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.957099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.285135 (E_RNA) where: Base-Base interactions energy: -403.427 where: short stacking energy: -160.420 Base-Backbone interact. energy: -0.274 local terms energy: -166.584219 where: bonds (distance) C4'-P energy: -27.072 bonds (distance) P-C4' energy: -32.269 flat angles C4'-P-C4' energy: -28.849 flat angles P-C4'-P energy: -29.080 tors. eta vs tors. theta energy: -49.315 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: 1 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -522.225343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.225343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.062680 (E_RNA) where: Base-Base interactions energy: -375.775 where: short stacking energy: -146.153 Base-Backbone interact. energy: -0.297 local terms energy: -146.990362 where: bonds (distance) C4'-P energy: -27.816 bonds (distance) P-C4' energy: -34.501 flat angles C4'-P-C4' energy: -25.723 flat angles P-C4'-P energy: -17.855 tors. eta vs tors. theta energy: -41.095 Dist. restrs. and SS energy: 0.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -718.104532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.104532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.639535 (E_RNA) where: Base-Base interactions energy: -499.868 where: short stacking energy: -219.522 Base-Backbone interact. energy: -2.031 local terms energy: -216.741123 where: bonds (distance) C4'-P energy: -38.627 bonds (distance) P-C4' energy: -38.965 flat angles C4'-P-C4' energy: -43.522 flat angles P-C4'-P energy: -29.212 tors. eta vs tors. theta energy: -66.415 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: 2 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -704.599311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.599311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.666448 (E_RNA) where: Base-Base interactions energy: -498.610 where: short stacking energy: -209.650 Base-Backbone interact. energy: 1.841 local terms energy: -208.897524 where: bonds (distance) C4'-P energy: -35.637 bonds (distance) P-C4' energy: -36.891 flat angles C4'-P-C4' energy: -45.533 flat angles P-C4'-P energy: -29.392 tors. eta vs tors. theta energy: -61.445 Dist. restrs. and SS energy: 1.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -698.512279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.512279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.852682 (E_RNA) where: Base-Base interactions energy: -490.555 where: short stacking energy: -205.806 Base-Backbone interact. energy: -0.003 local terms energy: -208.293870 where: bonds (distance) C4'-P energy: -31.635 bonds (distance) P-C4' energy: -37.618 flat angles C4'-P-C4' energy: -41.089 flat angles P-C4'-P energy: -34.074 tors. eta vs tors. theta energy: -63.879 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: 4, replica: 5 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -653.754941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.754941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.388990 (E_RNA) where: Base-Base interactions energy: -464.239 where: short stacking energy: -186.909 Base-Backbone interact. energy: -0.495 local terms energy: -189.654905 where: bonds (distance) C4'-P energy: -32.552 bonds (distance) P-C4' energy: -31.863 flat angles C4'-P-C4' energy: -43.001 flat angles P-C4'-P energy: -27.412 tors. eta vs tors. theta energy: -54.827 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: 5, replica: 10 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -646.734480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.734480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.247371 (E_RNA) where: Base-Base interactions energy: -452.102 where: short stacking energy: -191.597 Base-Backbone interact. energy: -0.256 local terms energy: -194.888562 where: bonds (distance) C4'-P energy: -36.282 bonds (distance) P-C4' energy: -31.527 flat angles C4'-P-C4' energy: -43.030 flat angles P-C4'-P energy: -24.600 tors. eta vs tors. theta energy: -59.450 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: 6, replica: 9 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -619.799579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.799579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.284193 (E_RNA) where: Base-Base interactions energy: -439.659 where: short stacking energy: -181.657 Base-Backbone interact. energy: -0.111 local terms energy: -180.514612 where: bonds (distance) C4'-P energy: -26.975 bonds (distance) P-C4' energy: -29.615 flat angles C4'-P-C4' energy: -41.251 flat angles P-C4'-P energy: -26.759 tors. eta vs tors. theta energy: -55.914 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: 3 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -588.559006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.559006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.911115 (E_RNA) where: Base-Base interactions energy: -408.283 where: short stacking energy: -164.099 Base-Backbone interact. energy: -0.117 local terms energy: -180.511521 where: bonds (distance) C4'-P energy: -30.397 bonds (distance) P-C4' energy: -40.912 flat angles C4'-P-C4' energy: -32.190 flat angles P-C4'-P energy: -28.880 tors. eta vs tors. theta energy: -48.132 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: 7 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -609.648245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.648245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.024074 (E_RNA) where: Base-Base interactions energy: -430.051 where: short stacking energy: -182.039 Base-Backbone interact. energy: 1.188 local terms energy: -181.160756 where: bonds (distance) C4'-P energy: -30.564 bonds (distance) P-C4' energy: -32.516 flat angles C4'-P-C4' energy: -37.933 flat angles P-C4'-P energy: -25.329 tors. eta vs tors. theta energy: -54.819 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: 4 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -591.205134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.205134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.159057 (E_RNA) where: Base-Base interactions energy: -425.957 where: short stacking energy: -181.618 Base-Backbone interact. energy: -0.096 local terms energy: -166.105887 where: bonds (distance) C4'-P energy: -32.712 bonds (distance) P-C4' energy: -18.765 flat angles C4'-P-C4' energy: -37.448 flat angles P-C4'-P energy: -25.428 tors. eta vs tors. theta energy: -51.752 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: 10, replica: 1 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -535.718376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.718376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.521856 (E_RNA) where: Base-Base interactions energy: -374.197 where: short stacking energy: -145.802 Base-Backbone interact. energy: -0.252 local terms energy: -162.072251 where: bonds (distance) C4'-P energy: -29.606 bonds (distance) P-C4' energy: -34.143 flat angles C4'-P-C4' energy: -30.953 flat angles P-C4'-P energy: -20.859 tors. eta vs tors. theta energy: -46.511 Dist. restrs. and SS energy: 0.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -718.596935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.596935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.809475 (E_RNA) where: Base-Base interactions energy: -497.758 where: short stacking energy: -198.458 Base-Backbone interact. energy: -0.149 local terms energy: -220.902050 where: bonds (distance) C4'-P energy: -40.247 bonds (distance) P-C4' energy: -38.630 flat angles C4'-P-C4' energy: -41.736 flat angles P-C4'-P energy: -30.564 tors. eta vs tors. theta energy: -69.726 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: 6 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -695.797778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.797778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.182168 (E_RNA) where: Base-Base interactions energy: -475.865 where: short stacking energy: -204.805 Base-Backbone interact. energy: -0.060 local terms energy: -220.256735 where: bonds (distance) C4'-P energy: -37.957 bonds (distance) P-C4' energy: -41.419 flat angles C4'-P-C4' energy: -47.020 flat angles P-C4'-P energy: -29.729 tors. eta vs tors. theta energy: -64.132 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: 452 Temperature: 1.000000 Total energy: -681.770290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.770290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.973318 (E_RNA) where: Base-Base interactions energy: -482.053 where: short stacking energy: -207.541 Base-Backbone interact. energy: -0.091 local terms energy: -199.829039 where: bonds (distance) C4'-P energy: -38.097 bonds (distance) P-C4' energy: -34.769 flat angles C4'-P-C4' energy: -38.191 flat angles P-C4'-P energy: -25.746 tors. eta vs tors. theta energy: -63.025 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: 5 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -658.948414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.948414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.147738 (E_RNA) where: Base-Base interactions energy: -461.314 where: short stacking energy: -195.313 Base-Backbone interact. energy: -0.112 local terms energy: -197.722350 where: bonds (distance) C4'-P energy: -35.728 bonds (distance) P-C4' energy: -34.525 flat angles C4'-P-C4' energy: -43.442 flat angles P-C4'-P energy: -29.733 tors. eta vs tors. theta energy: -54.294 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -641.843734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.843734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.787313 (E_RNA) where: Base-Base interactions energy: -456.086 where: short stacking energy: -189.998 Base-Backbone interact. energy: -0.080 local terms energy: -186.620936 where: bonds (distance) C4'-P energy: -28.866 bonds (distance) P-C4' energy: -33.715 flat angles C4'-P-C4' energy: -37.283 flat angles P-C4'-P energy: -27.576 tors. eta vs tors. theta energy: -59.181 Dist. restrs. and SS energy: 0.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -611.315496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.315496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.610933 (E_RNA) where: Base-Base interactions energy: -440.700 where: short stacking energy: -172.283 Base-Backbone interact. energy: -0.169 local terms energy: -171.741858 where: bonds (distance) C4'-P energy: -30.429 bonds (distance) P-C4' energy: -25.910 flat angles C4'-P-C4' energy: -36.713 flat angles P-C4'-P energy: -30.215 tors. eta vs tors. theta energy: -48.475 Dist. restrs. and SS energy: 1.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -635.134110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.134110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.283135 (E_RNA) where: Base-Base interactions energy: -447.493 where: short stacking energy: -187.394 Base-Backbone interact. energy: -0.543 local terms energy: -188.246766 where: bonds (distance) C4'-P energy: -34.628 bonds (distance) P-C4' energy: -31.257 flat angles C4'-P-C4' energy: -33.920 flat angles P-C4'-P energy: -27.389 tors. eta vs tors. theta energy: -61.053 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: 8, replica: 3 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -582.170089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.170089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.460055 (E_RNA) where: Base-Base interactions energy: -400.357 where: short stacking energy: -161.439 Base-Backbone interact. energy: -0.199 local terms energy: -182.904288 where: bonds (distance) C4'-P energy: -29.201 bonds (distance) P-C4' energy: -34.113 flat angles C4'-P-C4' energy: -41.543 flat angles P-C4'-P energy: -29.525 tors. eta vs tors. theta energy: -48.522 Dist. restrs. and SS energy: 1.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -599.948209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.948209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.703699 (E_RNA) where: Base-Base interactions energy: -447.324 where: short stacking energy: -163.149 Base-Backbone interact. energy: 2.138 local terms energy: -155.517903 where: bonds (distance) C4'-P energy: -29.656 bonds (distance) P-C4' energy: -28.929 flat angles C4'-P-C4' energy: -25.260 flat angles P-C4'-P energy: -23.511 tors. eta vs tors. theta energy: -48.162 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: 10, replica: 1 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -530.283427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.283427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.049026 (E_RNA) where: Base-Base interactions energy: -378.125 where: short stacking energy: -159.681 Base-Backbone interact. energy: 0.312 local terms energy: -153.235852 where: bonds (distance) C4'-P energy: -32.255 bonds (distance) P-C4' energy: -32.418 flat angles C4'-P-C4' energy: -23.683 flat angles P-C4'-P energy: -21.035 tors. eta vs tors. theta energy: -43.844 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: 1, replica: 2 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -713.900314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.900314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.833250 (E_RNA) where: Base-Base interactions energy: -503.436 where: short stacking energy: -206.240 Base-Backbone interact. energy: -0.003 local terms energy: -211.394364 where: bonds (distance) C4'-P energy: -38.191 bonds (distance) P-C4' energy: -38.027 flat angles C4'-P-C4' energy: -42.730 flat angles P-C4'-P energy: -28.216 tors. eta vs tors. theta energy: -64.230 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: 2, replica: 8 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -701.621030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.621030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.741319 (E_RNA) where: Base-Base interactions energy: -487.091 where: short stacking energy: -207.976 Base-Backbone interact. energy: -0.088 local terms energy: -214.561802 where: bonds (distance) C4'-P energy: -39.505 bonds (distance) P-C4' energy: -37.705 flat angles C4'-P-C4' energy: -41.168 flat angles P-C4'-P energy: -31.688 tors. eta vs tors. theta energy: -64.495 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: 6 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -682.763147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.763147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.187042 (E_RNA) where: Base-Base interactions energy: -480.218 where: short stacking energy: -203.012 Base-Backbone interact. energy: -0.029 local terms energy: -202.940587 where: bonds (distance) C4'-P energy: -36.865 bonds (distance) P-C4' energy: -32.816 flat angles C4'-P-C4' energy: -43.173 flat angles P-C4'-P energy: -32.178 tors. eta vs tors. theta energy: -57.908 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: 5 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -656.607464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.607464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.000263 (E_RNA) where: Base-Base interactions energy: -461.482 where: short stacking energy: -190.740 Base-Backbone interact. energy: -0.035 local terms energy: -195.483068 where: bonds (distance) C4'-P energy: -39.032 bonds (distance) P-C4' energy: -37.738 flat angles C4'-P-C4' energy: -40.840 flat angles P-C4'-P energy: -21.012 tors. eta vs tors. theta energy: -56.861 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -659.440354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.440354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.497187 (E_RNA) where: Base-Base interactions energy: -471.227 where: short stacking energy: -201.639 Base-Backbone interact. energy: -0.203 local terms energy: -189.066624 where: bonds (distance) C4'-P energy: -35.576 bonds (distance) P-C4' energy: -27.620 flat angles C4'-P-C4' energy: -39.241 flat angles P-C4'-P energy: -24.876 tors. eta vs tors. theta energy: -61.754 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: 6, replica: 7 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -648.317630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.317630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.587774 (E_RNA) where: Base-Base interactions energy: -467.748 where: short stacking energy: -201.169 Base-Backbone interact. energy: -0.961 local terms energy: -179.877980 where: bonds (distance) C4'-P energy: -32.766 bonds (distance) P-C4' energy: -26.010 flat angles C4'-P-C4' energy: -41.904 flat angles P-C4'-P energy: -18.903 tors. eta vs tors. theta energy: -60.296 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -618.673269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.673269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.094497 (E_RNA) where: Base-Base interactions energy: -449.869 where: short stacking energy: -189.032 Base-Backbone interact. energy: -0.143 local terms energy: -169.082169 where: bonds (distance) C4'-P energy: -23.667 bonds (distance) P-C4' energy: -26.105 flat angles C4'-P-C4' energy: -36.252 flat angles P-C4'-P energy: -23.155 tors. eta vs tors. theta energy: -59.903 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: 4 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -601.920348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.920348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.306574 (E_RNA) where: Base-Base interactions energy: -437.284 where: short stacking energy: -176.591 Base-Backbone interact. energy: -1.520 local terms energy: -163.502706 where: bonds (distance) C4'-P energy: -22.453 bonds (distance) P-C4' energy: -28.816 flat angles C4'-P-C4' energy: -36.096 flat angles P-C4'-P energy: -23.586 tors. eta vs tors. theta energy: -52.553 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: 3 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -568.703161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.703161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.247904 (E_RNA) where: Base-Base interactions energy: -409.176 where: short stacking energy: -165.313 Base-Backbone interact. energy: -0.688 local terms energy: -161.383635 where: bonds (distance) C4'-P energy: -27.756 bonds (distance) P-C4' energy: -21.789 flat angles C4'-P-C4' energy: -42.709 flat angles P-C4'-P energy: -20.989 tors. eta vs tors. theta energy: -48.140 Dist. restrs. and SS energy: 2.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -542.596090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.596090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.347490 (E_RNA) where: Base-Base interactions energy: -391.792 where: short stacking energy: -149.281 Base-Backbone interact. energy: 0.137 local terms energy: -151.692425 where: bonds (distance) C4'-P energy: -31.911 bonds (distance) P-C4' energy: -25.406 flat angles C4'-P-C4' energy: -34.246 flat angles P-C4'-P energy: -23.682 tors. eta vs tors. theta energy: -36.447 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: 8 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -711.559541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.559541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.034329 (E_RNA) where: Base-Base interactions energy: -488.493 where: short stacking energy: -209.906 Base-Backbone interact. energy: -0.067 local terms energy: -223.474730 where: bonds (distance) C4'-P energy: -37.243 bonds (distance) P-C4' energy: -38.914 flat angles C4'-P-C4' energy: -46.937 flat angles P-C4'-P energy: -32.213 tors. eta vs tors. theta energy: -68.168 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -706.411571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.411571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.838968 (E_RNA) where: Base-Base interactions energy: -508.272 where: short stacking energy: -198.243 Base-Backbone interact. energy: -0.168 local terms energy: -198.398444 where: bonds (distance) C4'-P energy: -36.691 bonds (distance) P-C4' energy: -36.733 flat angles C4'-P-C4' energy: -31.674 flat angles P-C4'-P energy: -28.480 tors. eta vs tors. theta energy: -64.820 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -683.435897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.435897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.493127 (E_RNA) where: Base-Base interactions energy: -467.076 where: short stacking energy: -192.273 Base-Backbone interact. energy: -0.195 local terms energy: -216.222053 where: bonds (distance) C4'-P energy: -38.274 bonds (distance) P-C4' energy: -39.061 flat angles C4'-P-C4' energy: -43.575 flat angles P-C4'-P energy: -28.828 tors. eta vs tors. theta energy: -66.484 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: 454 Temperature: 1.050000 Total energy: -667.925194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.925194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.286309 (E_RNA) where: Base-Base interactions energy: -467.779 where: short stacking energy: -193.714 Base-Backbone interact. energy: -0.080 local terms energy: -200.428100 where: bonds (distance) C4'-P energy: -25.614 bonds (distance) P-C4' energy: -36.998 flat angles C4'-P-C4' energy: -42.454 flat angles P-C4'-P energy: -30.677 tors. eta vs tors. theta energy: -64.686 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: 5, replica: 9 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -656.437822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.437822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.039238 (E_RNA) where: Base-Base interactions energy: -464.475 where: short stacking energy: -187.491 Base-Backbone interact. energy: -0.002 local terms energy: -192.562042 where: bonds (distance) C4'-P energy: -34.781 bonds (distance) P-C4' energy: -37.174 flat angles C4'-P-C4' energy: -40.002 flat angles P-C4'-P energy: -21.192 tors. eta vs tors. theta energy: -59.413 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: 6, replica: 7 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -642.487651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.487651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.199578 (E_RNA) where: Base-Base interactions energy: -452.561 where: short stacking energy: -194.114 Base-Backbone interact. energy: -0.040 local terms energy: -190.598306 where: bonds (distance) C4'-P energy: -32.519 bonds (distance) P-C4' energy: -35.876 flat angles C4'-P-C4' energy: -36.797 flat angles P-C4'-P energy: -25.310 tors. eta vs tors. theta energy: -60.096 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -644.547407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.547407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.602464 (E_RNA) where: Base-Base interactions energy: -475.425 where: short stacking energy: -184.728 Base-Backbone interact. energy: 1.453 local terms energy: -171.630547 where: bonds (distance) C4'-P energy: -24.785 bonds (distance) P-C4' energy: -32.157 flat angles C4'-P-C4' energy: -36.834 flat angles P-C4'-P energy: -21.060 tors. eta vs tors. theta energy: -56.794 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: 454 Temperature: 1.250000 Total energy: -613.376339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.376339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.168568 (E_RNA) where: Base-Base interactions energy: -433.453 where: short stacking energy: -171.861 Base-Backbone interact. energy: -0.398 local terms energy: -180.318021 where: bonds (distance) C4'-P energy: -35.268 bonds (distance) P-C4' energy: -36.406 flat angles C4'-P-C4' energy: -41.154 flat angles P-C4'-P energy: -19.998 tors. eta vs tors. theta energy: -47.492 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: 9, replica: 1 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -581.031278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.031278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.997752 (E_RNA) where: Base-Base interactions energy: -415.419 where: short stacking energy: -155.073 Base-Backbone interact. energy: -0.239 local terms energy: -166.340183 where: bonds (distance) C4'-P energy: -38.999 bonds (distance) P-C4' energy: -24.670 flat angles C4'-P-C4' energy: -31.949 flat angles P-C4'-P energy: -20.501 tors. eta vs tors. theta energy: -50.221 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: 3 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -566.568908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.568908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.067119 (E_RNA) where: Base-Base interactions energy: -404.832 where: short stacking energy: -150.925 Base-Backbone interact. energy: -0.140 local terms energy: -162.095136 where: bonds (distance) C4'-P energy: -32.758 bonds (distance) P-C4' energy: -29.586 flat angles C4'-P-C4' energy: -29.929 flat angles P-C4'-P energy: -27.023 tors. eta vs tors. theta energy: -42.799 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: 8 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -714.150909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.150909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.403615 (E_RNA) where: Base-Base interactions energy: -500.494 where: short stacking energy: -206.483 Base-Backbone interact. energy: -0.248 local terms energy: -213.661563 where: bonds (distance) C4'-P energy: -39.569 bonds (distance) P-C4' energy: -33.413 flat angles C4'-P-C4' energy: -42.827 flat angles P-C4'-P energy: -32.900 tors. eta vs tors. theta energy: -64.953 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -688.728816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.728816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.988584 (E_RNA) where: Base-Base interactions energy: -495.860 where: short stacking energy: -210.211 Base-Backbone interact. energy: -0.150 local terms energy: -192.978573 where: bonds (distance) C4'-P energy: -41.244 bonds (distance) P-C4' energy: -23.623 flat angles C4'-P-C4' energy: -43.536 flat angles P-C4'-P energy: -21.270 tors. eta vs tors. theta energy: -63.305 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: 455 Temperature: 1.000000 Total energy: -690.357362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.357362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.535648 (E_RNA) where: Base-Base interactions energy: -478.876 where: short stacking energy: -186.856 Base-Backbone interact. energy: -0.086 local terms energy: -211.573567 where: bonds (distance) C4'-P energy: -40.676 bonds (distance) P-C4' energy: -36.338 flat angles C4'-P-C4' energy: -44.513 flat angles P-C4'-P energy: -28.448 tors. eta vs tors. theta energy: -61.600 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: 4, replica: 9 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -657.623969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.623969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.728524 (E_RNA) where: Base-Base interactions energy: -455.439 where: short stacking energy: -178.911 Base-Backbone interact. energy: -0.951 local terms energy: -201.338539 where: bonds (distance) C4'-P energy: -35.428 bonds (distance) P-C4' energy: -34.377 flat angles C4'-P-C4' energy: -38.271 flat angles P-C4'-P energy: -32.940 tors. eta vs tors. theta energy: -60.322 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: 5, replica: 5 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -667.120648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.120648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.266355 (E_RNA) where: Base-Base interactions energy: -481.501 where: short stacking energy: -203.233 Base-Backbone interact. energy: -0.008 local terms energy: -185.757229 where: bonds (distance) C4'-P energy: -38.507 bonds (distance) P-C4' energy: -30.599 flat angles C4'-P-C4' energy: -35.523 flat angles P-C4'-P energy: -21.910 tors. eta vs tors. theta energy: -59.219 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: 6, replica: 10 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -628.052527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.052527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.333071 (E_RNA) where: Base-Base interactions energy: -444.175 where: short stacking energy: -185.938 Base-Backbone interact. energy: -0.148 local terms energy: -185.009631 where: bonds (distance) C4'-P energy: -24.021 bonds (distance) P-C4' energy: -41.048 flat angles C4'-P-C4' energy: -41.263 flat angles P-C4'-P energy: -24.904 tors. eta vs tors. theta energy: -53.774 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: 7 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -649.279458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.279458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.024119 (E_RNA) where: Base-Base interactions energy: -455.887 where: short stacking energy: -188.030 Base-Backbone interact. energy: 0.776 local terms energy: -194.912572 where: bonds (distance) C4'-P energy: -25.991 bonds (distance) P-C4' energy: -29.949 flat angles C4'-P-C4' energy: -40.141 flat angles P-C4'-P energy: -35.500 tors. eta vs tors. theta energy: -63.331 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: 4 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -596.439478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.439478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.599533 (E_RNA) where: Base-Base interactions energy: -425.305 where: short stacking energy: -165.176 Base-Backbone interact. energy: -0.442 local terms energy: -170.852726 where: bonds (distance) C4'-P energy: -31.706 bonds (distance) P-C4' energy: -36.398 flat angles C4'-P-C4' energy: -32.394 flat angles P-C4'-P energy: -23.538 tors. eta vs tors. theta energy: -46.818 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: 455 Temperature: 1.300000 Total energy: -555.717569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.717569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.665321 (E_RNA) where: Base-Base interactions energy: -402.359 where: short stacking energy: -155.208 Base-Backbone interact. energy: -0.117 local terms energy: -154.189118 where: bonds (distance) C4'-P energy: -36.787 bonds (distance) P-C4' energy: -31.388 flat angles C4'-P-C4' energy: -26.710 flat angles P-C4'-P energy: -15.343 tors. eta vs tors. theta energy: -43.960 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: 10, replica: 3 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -553.694332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.694332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.962605 (E_RNA) where: Base-Base interactions energy: -395.647 where: short stacking energy: -155.442 Base-Backbone interact. energy: -0.269 local terms energy: -158.046063 where: bonds (distance) C4'-P energy: -26.210 bonds (distance) P-C4' energy: -29.643 flat angles C4'-P-C4' energy: -32.525 flat angles P-C4'-P energy: -28.975 tors. eta vs tors. theta energy: -40.693 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: 1, replica: 8 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -715.377852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.377852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.699288 (E_RNA) where: Base-Base interactions energy: -491.600 where: short stacking energy: -219.801 Base-Backbone interact. energy: -0.028 local terms energy: -225.070557 where: bonds (distance) C4'-P energy: -40.492 bonds (distance) P-C4' energy: -44.146 flat angles C4'-P-C4' energy: -44.072 flat angles P-C4'-P energy: -29.302 tors. eta vs tors. theta energy: -67.058 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: 2, replica: 6 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -689.895198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.895198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.197342 (E_RNA) where: Base-Base interactions energy: -484.752 where: short stacking energy: -196.428 Base-Backbone interact. energy: -2.172 local terms energy: -203.274052 where: bonds (distance) C4'-P energy: -33.559 bonds (distance) P-C4' energy: -38.363 flat angles C4'-P-C4' energy: -39.230 flat angles P-C4'-P energy: -29.477 tors. eta vs tors. theta energy: -62.645 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: 3, replica: 9 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -672.097610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.097610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.680571 (E_RNA) where: Base-Base interactions energy: -495.144 where: short stacking energy: -197.698 Base-Backbone interact. energy: -0.273 local terms energy: -177.263194 where: bonds (distance) C4'-P energy: -30.459 bonds (distance) P-C4' energy: -27.045 flat angles C4'-P-C4' energy: -34.726 flat angles P-C4'-P energy: -23.846 tors. eta vs tors. theta energy: -61.186 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -675.288470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.288470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.673076 (E_RNA) where: Base-Base interactions energy: -478.117 where: short stacking energy: -190.631 Base-Backbone interact. energy: -0.112 local terms energy: -198.443713 where: bonds (distance) C4'-P energy: -33.492 bonds (distance) P-C4' energy: -36.069 flat angles C4'-P-C4' energy: -42.185 flat angles P-C4'-P energy: -27.209 tors. eta vs tors. theta energy: -59.488 Dist. restrs. and SS energy: 1.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -643.915870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.915870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.308395 (E_RNA) where: Base-Base interactions energy: -448.046 where: short stacking energy: -186.354 Base-Backbone interact. energy: -0.112 local terms energy: -196.150853 where: bonds (distance) C4'-P energy: -35.129 bonds (distance) P-C4' energy: -35.180 flat angles C4'-P-C4' energy: -43.229 flat angles P-C4'-P energy: -25.958 tors. eta vs tors. theta energy: -56.655 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -633.744784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.744784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.992591 (E_RNA) where: Base-Base interactions energy: -459.844 where: short stacking energy: -188.269 Base-Backbone interact. energy: -0.639 local terms energy: -173.509340 where: bonds (distance) C4'-P energy: -27.714 bonds (distance) P-C4' energy: -24.273 flat angles C4'-P-C4' energy: -38.685 flat angles P-C4'-P energy: -27.060 tors. eta vs tors. theta energy: -55.778 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -641.967387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.967387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.695512 (E_RNA) where: Base-Base interactions energy: -463.688 where: short stacking energy: -196.626 Base-Backbone interact. energy: -0.015 local terms energy: -178.992929 where: bonds (distance) C4'-P energy: -38.888 bonds (distance) P-C4' energy: -23.555 flat angles C4'-P-C4' energy: -35.784 flat angles P-C4'-P energy: -24.660 tors. eta vs tors. theta energy: -56.105 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: 8, replica: 4 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -614.460380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.460380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.707732 (E_RNA) where: Base-Base interactions energy: -444.760 where: short stacking energy: -181.514 Base-Backbone interact. energy: -2.142 local terms energy: -167.805653 where: bonds (distance) C4'-P energy: -18.626 bonds (distance) P-C4' energy: -31.631 flat angles C4'-P-C4' energy: -38.844 flat angles P-C4'-P energy: -29.580 tors. eta vs tors. theta energy: -49.125 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: 3 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -558.722398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.722398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.109043 (E_RNA) where: Base-Base interactions energy: -400.376 where: short stacking energy: -154.230 Base-Backbone interact. energy: -0.291 local terms energy: -159.442065 where: bonds (distance) C4'-P energy: -28.484 bonds (distance) P-C4' energy: -33.539 flat angles C4'-P-C4' energy: -32.233 flat angles P-C4'-P energy: -20.522 tors. eta vs tors. theta energy: -44.664 Dist. restrs. and SS energy: 1.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -556.806967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.806967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.558789 (E_RNA) where: Base-Base interactions energy: -391.216 where: short stacking energy: -161.297 Base-Backbone interact. energy: -0.576 local terms energy: -165.765960 where: bonds (distance) C4'-P energy: -27.439 bonds (distance) P-C4' energy: -38.273 flat angles C4'-P-C4' energy: -31.360 flat angles P-C4'-P energy: -28.286 tors. eta vs tors. theta energy: -40.408 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -705.691647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.691647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.224354 (E_RNA) where: Base-Base interactions energy: -492.393 where: short stacking energy: -206.428 Base-Backbone interact. energy: 0.590 local terms energy: -214.420864 where: bonds (distance) C4'-P energy: -41.386 bonds (distance) P-C4' energy: -42.206 flat angles C4'-P-C4' energy: -38.694 flat angles P-C4'-P energy: -28.879 tors. eta vs tors. theta energy: -63.256 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -710.648417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.648417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.345830 (E_RNA) where: Base-Base interactions energy: -503.404 where: short stacking energy: -212.534 Base-Backbone interact. energy: -0.007 local terms energy: -208.934554 where: bonds (distance) C4'-P energy: -36.308 bonds (distance) P-C4' energy: -39.368 flat angles C4'-P-C4' energy: -42.926 flat angles P-C4'-P energy: -27.914 tors. eta vs tors. theta energy: -62.418 Dist. restrs. and SS energy: 1.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -676.398326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.398326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.970157 (E_RNA) where: Base-Base interactions energy: -486.239 where: short stacking energy: -197.958 Base-Backbone interact. energy: -0.233 local terms energy: -190.497741 where: bonds (distance) C4'-P energy: -30.933 bonds (distance) P-C4' energy: -31.865 flat angles C4'-P-C4' energy: -38.911 flat angles P-C4'-P energy: -33.976 tors. eta vs tors. theta energy: -54.813 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -661.090675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.090675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.321811 (E_RNA) where: Base-Base interactions energy: -465.204 where: short stacking energy: -186.075 Base-Backbone interact. energy: -0.877 local terms energy: -195.240544 where: bonds (distance) C4'-P energy: -29.881 bonds (distance) P-C4' energy: -38.691 flat angles C4'-P-C4' energy: -42.392 flat angles P-C4'-P energy: -30.979 tors. eta vs tors. theta energy: -53.298 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: 5, replica: 5 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -643.757094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.757094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.413800 (E_RNA) where: Base-Base interactions energy: -453.405 where: short stacking energy: -183.607 Base-Backbone interact. energy: -0.098 local terms energy: -190.910590 where: bonds (distance) C4'-P energy: -30.664 bonds (distance) P-C4' energy: -34.429 flat angles C4'-P-C4' energy: -36.338 flat angles P-C4'-P energy: -27.317 tors. eta vs tors. theta energy: -62.162 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: 6, replica: 10 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -642.636470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.636470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.939749 (E_RNA) where: Base-Base interactions energy: -441.491 where: short stacking energy: -187.891 Base-Backbone interact. energy: -0.110 local terms energy: -202.338819 where: bonds (distance) C4'-P energy: -38.159 bonds (distance) P-C4' energy: -31.711 flat angles C4'-P-C4' energy: -40.766 flat angles P-C4'-P energy: -32.107 tors. eta vs tors. theta energy: -59.596 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: 7, replica: 7 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -610.305429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.305429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.611376 (E_RNA) where: Base-Base interactions energy: -437.664 where: short stacking energy: -180.008 Base-Backbone interact. energy: 0.784 local terms energy: -173.730921 where: bonds (distance) C4'-P energy: -20.641 bonds (distance) P-C4' energy: -33.087 flat angles C4'-P-C4' energy: -40.792 flat angles P-C4'-P energy: -28.105 tors. eta vs tors. theta energy: -51.106 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -612.317805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.317805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.523348 (E_RNA) where: Base-Base interactions energy: -442.182 where: short stacking energy: -175.046 Base-Backbone interact. energy: -0.153 local terms energy: -170.187911 where: bonds (distance) C4'-P energy: -27.125 bonds (distance) P-C4' energy: -31.029 flat angles C4'-P-C4' energy: -40.063 flat angles P-C4'-P energy: -23.924 tors. eta vs tors. theta energy: -48.047 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: 9, replica: 3 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -531.052863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.052863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.547459 (E_RNA) where: Base-Base interactions energy: -390.241 where: short stacking energy: -161.507 Base-Backbone interact. energy: -0.527 local terms energy: -141.778982 where: bonds (distance) C4'-P energy: -31.351 bonds (distance) P-C4' energy: -26.485 flat angles C4'-P-C4' energy: -30.742 flat angles P-C4'-P energy: -12.666 tors. eta vs tors. theta energy: -40.534 Dist. restrs. and SS energy: 1.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -575.676351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.676351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.961092 (E_RNA) where: Base-Base interactions energy: -407.454 where: short stacking energy: -158.485 Base-Backbone interact. energy: 1.351 local terms energy: -169.858207 where: bonds (distance) C4'-P energy: -24.454 bonds (distance) P-C4' energy: -38.700 flat angles C4'-P-C4' energy: -37.484 flat angles P-C4'-P energy: -19.184 tors. eta vs tors. theta energy: -50.036 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: 1, replica: 8 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -713.894805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.894805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.316778 (E_RNA) where: Base-Base interactions energy: -496.767 where: short stacking energy: -213.427 Base-Backbone interact. energy: -0.019 local terms energy: -217.529987 where: bonds (distance) C4'-P energy: -35.092 bonds (distance) P-C4' energy: -39.131 flat angles C4'-P-C4' energy: -45.690 flat angles P-C4'-P energy: -30.197 tors. eta vs tors. theta energy: -67.419 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: 9 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -694.274403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.274403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.644235 (E_RNA) where: Base-Base interactions energy: -489.446 where: short stacking energy: -203.291 Base-Backbone interact. energy: -0.117 local terms energy: -205.081249 where: bonds (distance) C4'-P energy: -30.942 bonds (distance) P-C4' energy: -38.777 flat angles C4'-P-C4' energy: -38.859 flat angles P-C4'-P energy: -28.639 tors. eta vs tors. theta energy: -67.865 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: 3, replica: 6 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -690.730818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.730818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.461157 (E_RNA) where: Base-Base interactions energy: -500.181 where: short stacking energy: -200.230 Base-Backbone interact. energy: -0.196 local terms energy: -191.084558 where: bonds (distance) C4'-P energy: -32.819 bonds (distance) P-C4' energy: -31.023 flat angles C4'-P-C4' energy: -35.603 flat angles P-C4'-P energy: -31.130 tors. eta vs tors. theta energy: -60.510 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -664.883734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.883734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.252441 (E_RNA) where: Base-Base interactions energy: -461.957 where: short stacking energy: -186.804 Base-Backbone interact. energy: -0.229 local terms energy: -203.067147 where: bonds (distance) C4'-P energy: -29.378 bonds (distance) P-C4' energy: -40.532 flat angles C4'-P-C4' energy: -42.869 flat angles P-C4'-P energy: -30.899 tors. eta vs tors. theta energy: -59.388 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: 5, replica: 10 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -667.820890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.820890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.158434 (E_RNA) where: Base-Base interactions energy: -464.548 where: short stacking energy: -190.726 Base-Backbone interact. energy: -0.123 local terms energy: -203.487260 where: bonds (distance) C4'-P energy: -36.114 bonds (distance) P-C4' energy: -34.980 flat angles C4'-P-C4' energy: -40.621 flat angles P-C4'-P energy: -32.230 tors. eta vs tors. theta energy: -59.542 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: 5 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -633.862135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.862135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.715524 (E_RNA) where: Base-Base interactions energy: -442.425 where: short stacking energy: -188.414 Base-Backbone interact. energy: -0.570 local terms energy: -191.720211 where: bonds (distance) C4'-P energy: -40.165 bonds (distance) P-C4' energy: -28.141 flat angles C4'-P-C4' energy: -39.368 flat angles P-C4'-P energy: -26.166 tors. eta vs tors. theta energy: -57.879 Dist. restrs. and SS energy: 0.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -651.694721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.694721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.030943 (E_RNA) where: Base-Base interactions energy: -466.036 where: short stacking energy: -197.280 Base-Backbone interact. energy: 0.625 local terms energy: -186.620491 where: bonds (distance) C4'-P energy: -33.102 bonds (distance) P-C4' energy: -29.565 flat angles C4'-P-C4' energy: -35.627 flat angles P-C4'-P energy: -30.014 tors. eta vs tors. theta energy: -58.313 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: 7 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -596.913949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.913949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.730886 (E_RNA) where: Base-Base interactions energy: -436.102 where: short stacking energy: -169.471 Base-Backbone interact. energy: -0.154 local terms energy: -161.474415 where: bonds (distance) C4'-P energy: -20.388 bonds (distance) P-C4' energy: -31.359 flat angles C4'-P-C4' energy: -35.559 flat angles P-C4'-P energy: -24.751 tors. eta vs tors. theta energy: -49.417 Dist. restrs. and SS energy: 0.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -602.498338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.498338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.232016 (E_RNA) where: Base-Base interactions energy: -434.200 where: short stacking energy: -181.187 Base-Backbone interact. energy: -0.204 local terms energy: -168.827495 where: bonds (distance) C4'-P energy: -21.089 bonds (distance) P-C4' energy: -24.202 flat angles C4'-P-C4' energy: -35.920 flat angles P-C4'-P energy: -28.966 tors. eta vs tors. theta energy: -58.651 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: 10, replica: 3 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -561.787975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.787975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.401817 (E_RNA) where: Base-Base interactions energy: -402.278 where: short stacking energy: -158.931 Base-Backbone interact. energy: -0.310 local terms energy: -159.814143 where: bonds (distance) C4'-P energy: -29.126 bonds (distance) P-C4' energy: -29.528 flat angles C4'-P-C4' energy: -34.475 flat angles P-C4'-P energy: -20.068 tors. eta vs tors. theta energy: -46.617 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: 1, replica: 8 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -712.078768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.078768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.332018 (E_RNA) where: Base-Base interactions energy: -496.251 where: short stacking energy: -202.331 Base-Backbone interact. energy: -0.020 local terms energy: -216.060879 where: bonds (distance) C4'-P energy: -39.643 bonds (distance) P-C4' energy: -35.252 flat angles C4'-P-C4' energy: -46.160 flat angles P-C4'-P energy: -33.947 tors. eta vs tors. theta energy: -61.059 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -701.143034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.143034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.549541 (E_RNA) where: Base-Base interactions energy: -500.942 where: short stacking energy: -207.199 Base-Backbone interact. energy: -0.173 local terms energy: -200.435252 where: bonds (distance) C4'-P energy: -28.542 bonds (distance) P-C4' energy: -39.336 flat angles C4'-P-C4' energy: -39.792 flat angles P-C4'-P energy: -27.905 tors. eta vs tors. theta energy: -64.861 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: 6 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -690.269797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.269797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.692146 (E_RNA) where: Base-Base interactions energy: -488.074 where: short stacking energy: -189.539 Base-Backbone interact. energy: -0.264 local terms energy: -202.353945 where: bonds (distance) C4'-P energy: -36.459 bonds (distance) P-C4' energy: -34.788 flat angles C4'-P-C4' energy: -41.167 flat angles P-C4'-P energy: -28.334 tors. eta vs tors. theta energy: -61.607 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -668.146182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.146182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.486917 (E_RNA) where: Base-Base interactions energy: -468.780 where: short stacking energy: -195.564 Base-Backbone interact. energy: -0.127 local terms energy: -199.580213 where: bonds (distance) C4'-P energy: -41.310 bonds (distance) P-C4' energy: -32.995 flat angles C4'-P-C4' energy: -40.711 flat angles P-C4'-P energy: -30.435 tors. eta vs tors. theta energy: -54.129 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -657.174398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.174398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.380197 (E_RNA) where: Base-Base interactions energy: -455.638 where: short stacking energy: -187.391 Base-Backbone interact. energy: -0.100 local terms energy: -201.641863 where: bonds (distance) C4'-P energy: -36.842 bonds (distance) P-C4' energy: -35.197 flat angles C4'-P-C4' energy: -39.809 flat angles P-C4'-P energy: -28.673 tors. eta vs tors. theta energy: -61.120 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: 4 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -632.947210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.947210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.346516 (E_RNA) where: Base-Base interactions energy: -453.823 where: short stacking energy: -185.396 Base-Backbone interact. energy: -0.744 local terms energy: -178.779449 where: bonds (distance) C4'-P energy: -30.345 bonds (distance) P-C4' energy: -34.537 flat angles C4'-P-C4' energy: -41.543 flat angles P-C4'-P energy: -18.248 tors. eta vs tors. theta energy: -54.105 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -610.644289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.644289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.758598 (E_RNA) where: Base-Base interactions energy: -450.985 where: short stacking energy: -179.715 Base-Backbone interact. energy: -0.233 local terms energy: -159.540478 where: bonds (distance) C4'-P energy: -16.419 bonds (distance) P-C4' energy: -32.467 flat angles C4'-P-C4' energy: -38.817 flat angles P-C4'-P energy: -22.005 tors. eta vs tors. theta energy: -49.833 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -609.802363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.802363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.257677 (E_RNA) where: Base-Base interactions energy: -434.546 where: short stacking energy: -183.540 Base-Backbone interact. energy: 0.082 local terms energy: -175.793749 where: bonds (distance) C4'-P energy: -27.281 bonds (distance) P-C4' energy: -36.702 flat angles C4'-P-C4' energy: -37.920 flat angles P-C4'-P energy: -17.168 tors. eta vs tors. theta energy: -56.723 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -578.440008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.440008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.966163 (E_RNA) where: Base-Base interactions energy: -426.844 where: short stacking energy: -172.529 Base-Backbone interact. energy: 0.170 local terms energy: -152.292724 where: bonds (distance) C4'-P energy: -28.236 bonds (distance) P-C4' energy: -28.730 flat angles C4'-P-C4' energy: -28.714 flat angles P-C4'-P energy: -20.442 tors. eta vs tors. theta energy: -46.171 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: 10, replica: 3 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -560.206665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.206665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.007438 (E_RNA) where: Base-Base interactions energy: -390.188 where: short stacking energy: -156.164 Base-Backbone interact. energy: -1.252 local terms energy: -170.566810 where: bonds (distance) C4'-P energy: -34.283 bonds (distance) P-C4' energy: -30.560 flat angles C4'-P-C4' energy: -37.244 flat angles P-C4'-P energy: -19.535 tors. eta vs tors. theta energy: -48.945 Dist. restrs. and SS energy: 1.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -716.267692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.267692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.307416 (E_RNA) where: Base-Base interactions energy: -496.654 where: short stacking energy: -218.894 Base-Backbone interact. energy: -2.598 local terms energy: -217.054968 where: bonds (distance) C4'-P energy: -35.419 bonds (distance) P-C4' energy: -38.055 flat angles C4'-P-C4' energy: -43.364 flat angles P-C4'-P energy: -31.115 tors. eta vs tors. theta energy: -69.103 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -690.820039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.820039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.684677 (E_RNA) where: Base-Base interactions energy: -477.356 where: short stacking energy: -201.194 Base-Backbone interact. energy: -0.074 local terms energy: -214.254599 where: bonds (distance) C4'-P energy: -36.375 bonds (distance) P-C4' energy: -41.075 flat angles C4'-P-C4' energy: -41.857 flat angles P-C4'-P energy: -32.393 tors. eta vs tors. theta energy: -62.554 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: 3, replica: 2 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -672.259454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.259454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.513261 (E_RNA) where: Base-Base interactions energy: -465.245 where: short stacking energy: -183.465 Base-Backbone interact. energy: -0.564 local terms energy: -206.704412 where: bonds (distance) C4'-P energy: -38.843 bonds (distance) P-C4' energy: -39.869 flat angles C4'-P-C4' energy: -40.861 flat angles P-C4'-P energy: -29.963 tors. eta vs tors. theta energy: -57.168 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -674.792463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.792463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.418734 (E_RNA) where: Base-Base interactions energy: -474.574 where: short stacking energy: -190.071 Base-Backbone interact. energy: -0.048 local terms energy: -200.797550 where: bonds (distance) C4'-P energy: -30.924 bonds (distance) P-C4' energy: -38.476 flat angles C4'-P-C4' energy: -38.582 flat angles P-C4'-P energy: -30.030 tors. eta vs tors. theta energy: -62.787 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: 4 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -669.740167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.740167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.187790 (E_RNA) where: Base-Base interactions energy: -469.390 where: short stacking energy: -191.599 Base-Backbone interact. energy: 1.182 local terms energy: -201.979771 where: bonds (distance) C4'-P energy: -40.010 bonds (distance) P-C4' energy: -43.049 flat angles C4'-P-C4' energy: -34.669 flat angles P-C4'-P energy: -24.347 tors. eta vs tors. theta energy: -59.904 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: 6, replica: 10 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -643.723403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.723403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.546916 (E_RNA) where: Base-Base interactions energy: -447.773 where: short stacking energy: -178.781 Base-Backbone interact. energy: 0.372 local terms energy: -197.145464 where: bonds (distance) C4'-P energy: -36.555 bonds (distance) P-C4' energy: -36.251 flat angles C4'-P-C4' energy: -37.313 flat angles P-C4'-P energy: -29.246 tors. eta vs tors. theta energy: -57.781 Dist. restrs. and SS energy: 0.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -636.087499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.087499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.690534 (E_RNA) where: Base-Base interactions energy: -450.250 where: short stacking energy: -185.322 Base-Backbone interact. energy: -0.414 local terms energy: -186.026454 where: bonds (distance) C4'-P energy: -32.604 bonds (distance) P-C4' energy: -31.933 flat angles C4'-P-C4' energy: -37.931 flat angles P-C4'-P energy: -29.630 tors. eta vs tors. theta energy: -53.928 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -583.963385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.963385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.568111 (E_RNA) where: Base-Base interactions energy: -419.240 where: short stacking energy: -169.712 Base-Backbone interact. energy: -0.581 local terms energy: -164.747289 where: bonds (distance) C4'-P energy: -22.598 bonds (distance) P-C4' energy: -38.931 flat angles C4'-P-C4' energy: -33.339 flat angles P-C4'-P energy: -23.082 tors. eta vs tors. theta energy: -46.797 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: 7 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -610.456245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.456245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.293509 (E_RNA) where: Base-Base interactions energy: -427.353 where: short stacking energy: -177.369 Base-Backbone interact. energy: -0.741 local terms energy: -183.199779 where: bonds (distance) C4'-P energy: -24.876 bonds (distance) P-C4' energy: -40.242 flat angles C4'-P-C4' energy: -38.849 flat angles P-C4'-P energy: -20.857 tors. eta vs tors. theta energy: -58.376 Dist. restrs. and SS energy: 0.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -556.636471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.636471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.619157 (E_RNA) where: Base-Base interactions energy: -417.012 where: short stacking energy: -155.985 Base-Backbone interact. energy: 3.081 local terms energy: -143.687690 where: bonds (distance) C4'-P energy: -31.859 bonds (distance) P-C4' energy: -27.051 flat angles C4'-P-C4' energy: -30.477 flat angles P-C4'-P energy: -11.007 tors. eta vs tors. theta energy: -43.293 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: 1, replica: 8 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -709.779723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.779723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.241404 (E_RNA) where: Base-Base interactions energy: -484.877 where: short stacking energy: -211.356 Base-Backbone interact. energy: -1.855 local terms energy: -223.508862 where: bonds (distance) C4'-P energy: -31.027 bonds (distance) P-C4' energy: -42.231 flat angles C4'-P-C4' energy: -44.949 flat angles P-C4'-P energy: -35.717 tors. eta vs tors. theta energy: -69.586 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -690.708940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.708940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.922068 (E_RNA) where: Base-Base interactions energy: -486.880 where: short stacking energy: -200.753 Base-Backbone interact. energy: 0.060 local terms energy: -204.102441 where: bonds (distance) C4'-P energy: -37.063 bonds (distance) P-C4' energy: -35.548 flat angles C4'-P-C4' energy: -40.030 flat angles P-C4'-P energy: -28.323 tors. eta vs tors. theta energy: -63.138 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -683.215870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.215870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.781191 (E_RNA) where: Base-Base interactions energy: -472.384 where: short stacking energy: -189.838 Base-Backbone interact. energy: -0.302 local terms energy: -211.095311 where: bonds (distance) C4'-P energy: -37.531 bonds (distance) P-C4' energy: -35.539 flat angles C4'-P-C4' energy: -43.707 flat angles P-C4'-P energy: -33.146 tors. eta vs tors. theta energy: -61.173 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -687.346753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.346753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.684210 (E_RNA) where: Base-Base interactions energy: -486.127 where: short stacking energy: -206.974 Base-Backbone interact. energy: -0.064 local terms energy: -201.492609 where: bonds (distance) C4'-P energy: -29.357 bonds (distance) P-C4' energy: -31.395 flat angles C4'-P-C4' energy: -46.268 flat angles P-C4'-P energy: -26.381 tors. eta vs tors. theta energy: -68.093 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -659.437160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.437160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.627044 (E_RNA) where: Base-Base interactions energy: -463.267 where: short stacking energy: -205.026 Base-Backbone interact. energy: -0.213 local terms energy: -196.147064 where: bonds (distance) C4'-P energy: -31.116 bonds (distance) P-C4' energy: -28.493 flat angles C4'-P-C4' energy: -42.028 flat angles P-C4'-P energy: -30.097 tors. eta vs tors. theta energy: -64.414 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: 1 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -638.452212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.452212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.881413 (E_RNA) where: Base-Base interactions energy: -433.847 where: short stacking energy: -167.262 Base-Backbone interact. energy: -0.214 local terms energy: -204.819708 where: bonds (distance) C4'-P energy: -34.875 bonds (distance) P-C4' energy: -39.869 flat angles C4'-P-C4' energy: -44.036 flat angles P-C4'-P energy: -29.716 tors. eta vs tors. theta energy: -56.324 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: 7, replica: 10 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -609.633226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.633226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.045508 (E_RNA) where: Base-Base interactions energy: -444.563 where: short stacking energy: -189.190 Base-Backbone interact. energy: -0.239 local terms energy: -165.244100 where: bonds (distance) C4'-P energy: -23.861 bonds (distance) P-C4' energy: -27.082 flat angles C4'-P-C4' energy: -30.579 flat angles P-C4'-P energy: -19.194 tors. eta vs tors. theta energy: -64.529 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -599.685397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.685397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.863490 (E_RNA) where: Base-Base interactions energy: -430.457 where: short stacking energy: -176.147 Base-Backbone interact. energy: -0.569 local terms energy: -169.837487 where: bonds (distance) C4'-P energy: -27.567 bonds (distance) P-C4' energy: -22.828 flat angles C4'-P-C4' energy: -38.999 flat angles P-C4'-P energy: -20.948 tors. eta vs tors. theta energy: -59.495 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: 9, replica: 7 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -612.806138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.806138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.170231 (E_RNA) where: Base-Base interactions energy: -438.876 where: short stacking energy: -168.380 Base-Backbone interact. energy: -0.226 local terms energy: -174.067940 where: bonds (distance) C4'-P energy: -29.995 bonds (distance) P-C4' energy: -32.364 flat angles C4'-P-C4' energy: -29.543 flat angles P-C4'-P energy: -28.366 tors. eta vs tors. theta energy: -53.800 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: 10, replica: 3 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -547.364053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.364053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.100521 (E_RNA) where: Base-Base interactions energy: -379.830 where: short stacking energy: -157.806 Base-Backbone interact. energy: -0.668 local terms energy: -167.602454 where: bonds (distance) C4'-P energy: -28.987 bonds (distance) P-C4' energy: -34.098 flat angles C4'-P-C4' energy: -28.453 flat angles P-C4'-P energy: -26.573 tors. eta vs tors. theta energy: -49.491 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: 1, replica: 8 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -711.072140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.072140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.633295 (E_RNA) where: Base-Base interactions energy: -493.000 where: short stacking energy: -209.102 Base-Backbone interact. energy: -2.476 local terms energy: -216.157514 where: bonds (distance) C4'-P energy: -41.914 bonds (distance) P-C4' energy: -33.414 flat angles C4'-P-C4' energy: -44.917 flat angles P-C4'-P energy: -30.494 tors. eta vs tors. theta energy: -65.417 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -699.225357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.225357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.852180 (E_RNA) where: Base-Base interactions energy: -490.371 where: short stacking energy: -208.430 Base-Backbone interact. energy: 0.410 local terms energy: -209.891265 where: bonds (distance) C4'-P energy: -40.552 bonds (distance) P-C4' energy: -37.156 flat angles C4'-P-C4' energy: -39.495 flat angles P-C4'-P energy: -32.629 tors. eta vs tors. theta energy: -60.059 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: 3, replica: 4 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -685.144707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.144707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.204773 (E_RNA) where: Base-Base interactions energy: -476.138 where: short stacking energy: -193.031 Base-Backbone interact. energy: -0.014 local terms energy: -209.052249 where: bonds (distance) C4'-P energy: -41.591 bonds (distance) P-C4' energy: -36.378 flat angles C4'-P-C4' energy: -44.191 flat angles P-C4'-P energy: -23.618 tors. eta vs tors. theta energy: -63.275 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: 4, replica: 2 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -664.674255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.674255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.086573 (E_RNA) where: Base-Base interactions energy: -473.475 where: short stacking energy: -196.884 Base-Backbone interact. energy: 0.953 local terms energy: -192.564863 where: bonds (distance) C4'-P energy: -35.733 bonds (distance) P-C4' energy: -40.811 flat angles C4'-P-C4' energy: -37.244 flat angles P-C4'-P energy: -18.676 tors. eta vs tors. theta energy: -60.101 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: 1 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -666.054213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.054213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.280724 (E_RNA) where: Base-Base interactions energy: -467.805 where: short stacking energy: -193.364 Base-Backbone interact. energy: -0.098 local terms energy: -198.377355 where: bonds (distance) C4'-P energy: -39.307 bonds (distance) P-C4' energy: -30.145 flat angles C4'-P-C4' energy: -40.109 flat angles P-C4'-P energy: -33.346 tors. eta vs tors. theta energy: -55.470 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -648.925634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.925634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.588928 (E_RNA) where: Base-Base interactions energy: -461.658 where: short stacking energy: -195.638 Base-Backbone interact. energy: -0.054 local terms energy: -187.877409 where: bonds (distance) C4'-P energy: -27.045 bonds (distance) P-C4' energy: -35.653 flat angles C4'-P-C4' energy: -41.371 flat angles P-C4'-P energy: -21.407 tors. eta vs tors. theta energy: -62.400 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: 7, replica: 5 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -592.807838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.807838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.976722 (E_RNA) where: Base-Base interactions energy: -409.714 where: short stacking energy: -152.343 Base-Backbone interact. energy: -0.716 local terms energy: -182.546733 where: bonds (distance) C4'-P energy: -33.315 bonds (distance) P-C4' energy: -36.574 flat angles C4'-P-C4' energy: -37.471 flat angles P-C4'-P energy: -32.277 tors. eta vs tors. theta energy: -42.910 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -615.548814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.548814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.847502 (E_RNA) where: Base-Base interactions energy: -432.855 where: short stacking energy: -173.863 Base-Backbone interact. energy: -0.035 local terms energy: -182.957253 where: bonds (distance) C4'-P energy: -28.347 bonds (distance) P-C4' energy: -27.101 flat angles C4'-P-C4' energy: -38.992 flat angles P-C4'-P energy: -27.795 tors. eta vs tors. theta energy: -60.722 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: 7 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -605.918081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.918081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.602153 (E_RNA) where: Base-Base interactions energy: -431.283 where: short stacking energy: -184.506 Base-Backbone interact. energy: -0.006 local terms energy: -175.313110 where: bonds (distance) C4'-P energy: -35.517 bonds (distance) P-C4' energy: -14.597 flat angles C4'-P-C4' energy: -36.061 flat angles P-C4'-P energy: -28.273 tors. eta vs tors. theta energy: -60.865 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: 3 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -551.807342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.807342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.453486 (E_RNA) where: Base-Base interactions energy: -393.350 where: short stacking energy: -168.398 Base-Backbone interact. energy: -0.548 local terms energy: -158.556111 where: bonds (distance) C4'-P energy: -22.297 bonds (distance) P-C4' energy: -33.180 flat angles C4'-P-C4' energy: -38.440 flat angles P-C4'-P energy: -23.672 tors. eta vs tors. theta energy: -40.967 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: 8 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -703.918080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.918080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.046633 (E_RNA) where: Base-Base interactions energy: -498.192 where: short stacking energy: -208.145 Base-Backbone interact. energy: 0.303 local terms energy: -206.158359 where: bonds (distance) C4'-P energy: -37.044 bonds (distance) P-C4' energy: -33.038 flat angles C4'-P-C4' energy: -46.041 flat angles P-C4'-P energy: -26.361 tors. eta vs tors. theta energy: -63.674 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: 2, replica: 4 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -688.148436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.148436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.524824 (E_RNA) where: Base-Base interactions energy: -485.028 where: short stacking energy: -209.044 Base-Backbone interact. energy: -0.034 local terms energy: -203.462698 where: bonds (distance) C4'-P energy: -34.027 bonds (distance) P-C4' energy: -36.049 flat angles C4'-P-C4' energy: -41.334 flat angles P-C4'-P energy: -26.465 tors. eta vs tors. theta energy: -65.588 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: 3, replica: 9 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -686.838618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.838618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.179699 (E_RNA) where: Base-Base interactions energy: -479.678 where: short stacking energy: -200.011 Base-Backbone interact. energy: -1.310 local terms energy: -207.191504 where: bonds (distance) C4'-P energy: -36.242 bonds (distance) P-C4' energy: -36.510 flat angles C4'-P-C4' energy: -43.378 flat angles P-C4'-P energy: -27.656 tors. eta vs tors. theta energy: -63.405 Dist. restrs. and SS energy: 1.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -666.807967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.807967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.171265 (E_RNA) where: Base-Base interactions energy: -469.509 where: short stacking energy: -199.883 Base-Backbone interact. energy: -0.208 local terms energy: -197.453787 where: bonds (distance) C4'-P energy: -35.121 bonds (distance) P-C4' energy: -34.374 flat angles C4'-P-C4' energy: -41.617 flat angles P-C4'-P energy: -26.035 tors. eta vs tors. theta energy: -60.307 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: 5, replica: 1 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -656.707751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.707751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.064748 (E_RNA) where: Base-Base interactions energy: -459.339 where: short stacking energy: -188.840 Base-Backbone interact. energy: -0.120 local terms energy: -197.606337 where: bonds (distance) C4'-P energy: -36.129 bonds (distance) P-C4' energy: -39.644 flat angles C4'-P-C4' energy: -38.605 flat angles P-C4'-P energy: -25.583 tors. eta vs tors. theta energy: -57.645 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: 5 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -615.496209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.496209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.212110 (E_RNA) where: Base-Base interactions energy: -436.607 where: short stacking energy: -169.881 Base-Backbone interact. energy: -0.216 local terms energy: -179.388998 where: bonds (distance) C4'-P energy: -39.146 bonds (distance) P-C4' energy: -30.773 flat angles C4'-P-C4' energy: -32.677 flat angles P-C4'-P energy: -25.452 tors. eta vs tors. theta energy: -51.341 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -625.876353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.876353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.321196 (E_RNA) where: Base-Base interactions energy: -437.363 where: short stacking energy: -173.546 Base-Backbone interact. energy: -0.256 local terms energy: -188.701695 where: bonds (distance) C4'-P energy: -36.207 bonds (distance) P-C4' energy: -33.237 flat angles C4'-P-C4' energy: -39.796 flat angles P-C4'-P energy: -24.961 tors. eta vs tors. theta energy: -54.500 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -601.711781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.711781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.970656 (E_RNA) where: Base-Base interactions energy: -415.849 where: short stacking energy: -179.452 Base-Backbone interact. energy: -0.005 local terms energy: -187.116653 where: bonds (distance) C4'-P energy: -28.728 bonds (distance) P-C4' energy: -38.077 flat angles C4'-P-C4' energy: -33.774 flat angles P-C4'-P energy: -28.343 tors. eta vs tors. theta energy: -58.195 Dist. restrs. and SS energy: 1.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -609.007726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.007726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.327800 (E_RNA) where: Base-Base interactions energy: -445.216 where: short stacking energy: -182.174 Base-Backbone interact. energy: -0.220 local terms energy: -163.892023 where: bonds (distance) C4'-P energy: -29.359 bonds (distance) P-C4' energy: -25.248 flat angles C4'-P-C4' energy: -33.518 flat angles P-C4'-P energy: -21.082 tors. eta vs tors. theta energy: -54.686 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -549.578819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.578819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.887752 (E_RNA) where: Base-Base interactions energy: -405.214 where: short stacking energy: -150.034 Base-Backbone interact. energy: 0.249 local terms energy: -144.923374 where: bonds (distance) C4'-P energy: -25.117 bonds (distance) P-C4' energy: -20.141 flat angles C4'-P-C4' energy: -31.273 flat angles P-C4'-P energy: -20.695 tors. eta vs tors. theta energy: -47.697 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: 1, replica: 4 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -711.194787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.194787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.265180 (E_RNA) where: Base-Base interactions energy: -501.864 where: short stacking energy: -210.949 Base-Backbone interact. energy: -0.158 local terms energy: -209.243178 where: bonds (distance) C4'-P energy: -30.010 bonds (distance) P-C4' energy: -35.763 flat angles C4'-P-C4' energy: -46.707 flat angles P-C4'-P energy: -31.947 tors. eta vs tors. theta energy: -64.816 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: 8 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -694.384504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.384504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.716528 (E_RNA) where: Base-Base interactions energy: -502.021 where: short stacking energy: -210.811 Base-Backbone interact. energy: -0.072 local terms energy: -192.623761 where: bonds (distance) C4'-P energy: -28.356 bonds (distance) P-C4' energy: -32.238 flat angles C4'-P-C4' energy: -39.023 flat angles P-C4'-P energy: -31.063 tors. eta vs tors. theta energy: -61.945 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -662.758281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.758281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.924207 (E_RNA) where: Base-Base interactions energy: -458.615 where: short stacking energy: -186.791 Base-Backbone interact. energy: -0.473 local terms energy: -203.836278 where: bonds (distance) C4'-P energy: -40.994 bonds (distance) P-C4' energy: -35.274 flat angles C4'-P-C4' energy: -44.619 flat angles P-C4'-P energy: -25.255 tors. eta vs tors. theta energy: -57.695 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: 464 Temperature: 1.050000 Total energy: -674.618130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.618130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.433640 (E_RNA) where: Base-Base interactions energy: -463.437 where: short stacking energy: -188.642 Base-Backbone interact. energy: -0.128 local terms energy: -211.867884 where: bonds (distance) C4'-P energy: -37.961 bonds (distance) P-C4' energy: -35.351 flat angles C4'-P-C4' energy: -43.629 flat angles P-C4'-P energy: -31.139 tors. eta vs tors. theta energy: -63.789 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: 1 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -660.767838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.767838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.745497 (E_RNA) where: Base-Base interactions energy: -472.931 where: short stacking energy: -198.278 Base-Backbone interact. energy: 1.459 local terms energy: -190.273605 where: bonds (distance) C4'-P energy: -32.883 bonds (distance) P-C4' energy: -31.306 flat angles C4'-P-C4' energy: -37.997 flat angles P-C4'-P energy: -25.452 tors. eta vs tors. theta energy: -62.635 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: 6, replica: 5 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -636.627821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.627821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.359042 (E_RNA) where: Base-Base interactions energy: -441.744 where: short stacking energy: -178.119 Base-Backbone interact. energy: -0.138 local terms energy: -195.477263 where: bonds (distance) C4'-P energy: -34.892 bonds (distance) P-C4' energy: -28.123 flat angles C4'-P-C4' energy: -44.918 flat angles P-C4'-P energy: -31.118 tors. eta vs tors. theta energy: -56.426 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -630.715926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.715926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.293913 (E_RNA) where: Base-Base interactions energy: -436.807 where: short stacking energy: -180.141 Base-Backbone interact. energy: 1.350 local terms energy: -195.836967 where: bonds (distance) C4'-P energy: -27.432 bonds (distance) P-C4' energy: -39.627 flat angles C4'-P-C4' energy: -39.864 flat angles P-C4'-P energy: -30.407 tors. eta vs tors. theta energy: -58.507 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: 8, replica: 10 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -608.511817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.511817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.965185 (E_RNA) where: Base-Base interactions energy: -446.258 where: short stacking energy: -177.442 Base-Backbone interact. energy: -0.242 local terms energy: -162.465190 where: bonds (distance) C4'-P energy: -25.585 bonds (distance) P-C4' energy: -29.450 flat angles C4'-P-C4' energy: -29.619 flat angles P-C4'-P energy: -25.518 tors. eta vs tors. theta energy: -52.293 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: 9, replica: 7 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -597.767318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.767318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.570142 (E_RNA) where: Base-Base interactions energy: -419.890 where: short stacking energy: -175.855 Base-Backbone interact. energy: -0.599 local terms energy: -178.081052 where: bonds (distance) C4'-P energy: -29.112 bonds (distance) P-C4' energy: -30.329 flat angles C4'-P-C4' energy: -35.258 flat angles P-C4'-P energy: -27.308 tors. eta vs tors. theta energy: -56.074 Dist. restrs. and SS energy: 0.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -558.130414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.130414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.243033 (E_RNA) where: Base-Base interactions energy: -409.620 where: short stacking energy: -159.943 Base-Backbone interact. energy: 2.604 local terms energy: -152.227602 where: bonds (distance) C4'-P energy: -20.641 bonds (distance) P-C4' energy: -27.214 flat angles C4'-P-C4' energy: -35.796 flat angles P-C4'-P energy: -26.228 tors. eta vs tors. theta energy: -42.349 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: 1, replica: 4 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -708.747214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.747214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.008021 (E_RNA) where: Base-Base interactions energy: -506.992 where: short stacking energy: -213.462 Base-Backbone interact. energy: 1.061 local terms energy: -203.076623 where: bonds (distance) C4'-P energy: -28.597 bonds (distance) P-C4' energy: -39.015 flat angles C4'-P-C4' energy: -41.603 flat angles P-C4'-P energy: -25.286 tors. eta vs tors. theta energy: -68.576 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: 2, replica: 8 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -703.138757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.138757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.517840 (E_RNA) where: Base-Base interactions energy: -490.337 where: short stacking energy: -214.225 Base-Backbone interact. energy: -0.128 local terms energy: -213.052651 where: bonds (distance) C4'-P energy: -38.059 bonds (distance) P-C4' energy: -31.912 flat angles C4'-P-C4' energy: -42.778 flat angles P-C4'-P energy: -32.648 tors. eta vs tors. theta energy: -67.655 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: 465 Temperature: 1.000000 Total energy: -672.109564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.109564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.897891 (E_RNA) where: Base-Base interactions energy: -481.903 where: short stacking energy: -204.874 Base-Backbone interact. energy: -0.430 local terms energy: -190.565228 where: bonds (distance) C4'-P energy: -33.307 bonds (distance) P-C4' energy: -33.175 flat angles C4'-P-C4' energy: -42.606 flat angles P-C4'-P energy: -26.536 tors. eta vs tors. theta energy: -54.942 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -660.109875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.109875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.254535 (E_RNA) where: Base-Base interactions energy: -456.647 where: short stacking energy: -194.853 Base-Backbone interact. energy: -0.340 local terms energy: -203.267933 where: bonds (distance) C4'-P energy: -29.842 bonds (distance) P-C4' energy: -39.338 flat angles C4'-P-C4' energy: -43.609 flat angles P-C4'-P energy: -32.309 tors. eta vs tors. theta energy: -58.170 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -663.965939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.965939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.406003 (E_RNA) where: Base-Base interactions energy: -471.416 where: short stacking energy: -191.908 Base-Backbone interact. energy: -0.670 local terms energy: -192.320322 where: bonds (distance) C4'-P energy: -37.247 bonds (distance) P-C4' energy: -27.893 flat angles C4'-P-C4' energy: -42.526 flat angles P-C4'-P energy: -22.709 tors. eta vs tors. theta energy: -61.945 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -642.441527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.441527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.986458 (E_RNA) where: Base-Base interactions energy: -459.354 where: short stacking energy: -195.404 Base-Backbone interact. energy: 0.478 local terms energy: -184.110676 where: bonds (distance) C4'-P energy: -23.424 bonds (distance) P-C4' energy: -37.370 flat angles C4'-P-C4' energy: -37.012 flat angles P-C4'-P energy: -28.488 tors. eta vs tors. theta energy: -57.816 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: 7, replica: 6 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -638.863590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.863590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.080721 (E_RNA) where: Base-Base interactions energy: -448.139 where: short stacking energy: -187.232 Base-Backbone interact. energy: -0.968 local terms energy: -189.973078 where: bonds (distance) C4'-P energy: -34.151 bonds (distance) P-C4' energy: -29.487 flat angles C4'-P-C4' energy: -36.910 flat angles P-C4'-P energy: -32.094 tors. eta vs tors. theta energy: -57.332 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: 8, replica: 7 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -614.725059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.725059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.766442 (E_RNA) where: Base-Base interactions energy: -430.839 where: short stacking energy: -180.508 Base-Backbone interact. energy: -0.266 local terms energy: -183.661274 where: bonds (distance) C4'-P energy: -23.590 bonds (distance) P-C4' energy: -32.293 flat angles C4'-P-C4' energy: -40.482 flat angles P-C4'-P energy: -29.534 tors. eta vs tors. theta energy: -57.763 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: 9, replica: 10 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -607.134277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.134277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.799479 (E_RNA) where: Base-Base interactions energy: -426.908 where: short stacking energy: -182.402 Base-Backbone interact. energy: 0.216 local terms energy: -181.107496 where: bonds (distance) C4'-P energy: -33.921 bonds (distance) P-C4' energy: -31.915 flat angles C4'-P-C4' energy: -38.994 flat angles P-C4'-P energy: -26.140 tors. eta vs tors. theta energy: -50.138 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -561.395563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.395563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.481118 (E_RNA) where: Base-Base interactions energy: -406.837 where: short stacking energy: -159.482 Base-Backbone interact. energy: 0.113 local terms energy: -155.757609 where: bonds (distance) C4'-P energy: -27.982 bonds (distance) P-C4' energy: -31.872 flat angles C4'-P-C4' energy: -28.008 flat angles P-C4'-P energy: -24.462 tors. eta vs tors. theta energy: -43.434 Dist. restrs. and SS energy: 1.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -703.532506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.532506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.659719 (E_RNA) where: Base-Base interactions energy: -497.213 where: short stacking energy: -210.303 Base-Backbone interact. energy: -0.007 local terms energy: -206.439602 where: bonds (distance) C4'-P energy: -29.333 bonds (distance) P-C4' energy: -39.730 flat angles C4'-P-C4' energy: -46.075 flat angles P-C4'-P energy: -22.684 tors. eta vs tors. theta energy: -68.618 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: 466 Temperature: 0.950000 Total energy: -698.108134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.108134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.807640 (E_RNA) where: Base-Base interactions energy: -487.490 where: short stacking energy: -198.491 Base-Backbone interact. energy: -0.592 local terms energy: -210.725428 where: bonds (distance) C4'-P energy: -30.707 bonds (distance) P-C4' energy: -38.887 flat angles C4'-P-C4' energy: -43.107 flat angles P-C4'-P energy: -31.515 tors. eta vs tors. theta energy: -66.508 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -690.317695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.317695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.384964 (E_RNA) where: Base-Base interactions energy: -498.155 where: short stacking energy: -205.990 Base-Backbone interact. energy: -0.044 local terms energy: -193.185897 where: bonds (distance) C4'-P energy: -33.803 bonds (distance) P-C4' energy: -30.054 flat angles C4'-P-C4' energy: -35.804 flat angles P-C4'-P energy: -26.887 tors. eta vs tors. theta energy: -66.638 Dist. restrs. and SS energy: 1.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -672.972065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.972065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.560574 (E_RNA) where: Base-Base interactions energy: -475.687 where: short stacking energy: -205.713 Base-Backbone interact. energy: -0.037 local terms energy: -197.836500 where: bonds (distance) C4'-P energy: -36.417 bonds (distance) P-C4' energy: -35.528 flat angles C4'-P-C4' energy: -37.993 flat angles P-C4'-P energy: -28.147 tors. eta vs tors. theta energy: -59.752 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: 5 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -650.951633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.951633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.361850 (E_RNA) where: Base-Base interactions energy: -463.384 where: short stacking energy: -174.992 Base-Backbone interact. energy: -0.238 local terms energy: -187.739170 where: bonds (distance) C4'-P energy: -32.197 bonds (distance) P-C4' energy: -34.998 flat angles C4'-P-C4' energy: -40.333 flat angles P-C4'-P energy: -23.756 tors. eta vs tors. theta energy: -56.455 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -626.799346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.799346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.199527 (E_RNA) where: Base-Base interactions energy: -434.353 where: short stacking energy: -173.376 Base-Backbone interact. energy: -0.919 local terms energy: -191.927110 where: bonds (distance) C4'-P energy: -37.057 bonds (distance) P-C4' energy: -32.013 flat angles C4'-P-C4' energy: -40.326 flat angles P-C4'-P energy: -26.987 tors. eta vs tors. theta energy: -55.544 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: 6 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -637.255909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.255909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.060974 (E_RNA) where: Base-Base interactions energy: -444.576 where: short stacking energy: -190.594 Base-Backbone interact. energy: -0.197 local terms energy: -193.288146 where: bonds (distance) C4'-P energy: -37.114 bonds (distance) P-C4' energy: -31.392 flat angles C4'-P-C4' energy: -40.360 flat angles P-C4'-P energy: -31.849 tors. eta vs tors. theta energy: -52.574 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: 8, replica: 7 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -640.820868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.820868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.091067 (E_RNA) where: Base-Base interactions energy: -448.471 where: short stacking energy: -176.874 Base-Backbone interact. energy: -0.158 local terms energy: -192.462028 where: bonds (distance) C4'-P energy: -33.975 bonds (distance) P-C4' energy: -36.048 flat angles C4'-P-C4' energy: -38.386 flat angles P-C4'-P energy: -27.341 tors. eta vs tors. theta energy: -56.712 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: 9, replica: 10 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -601.657356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.657356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.244341 (E_RNA) where: Base-Base interactions energy: -433.419 where: short stacking energy: -186.385 Base-Backbone interact. energy: -0.410 local terms energy: -168.415961 where: bonds (distance) C4'-P energy: -23.816 bonds (distance) P-C4' energy: -26.074 flat angles C4'-P-C4' energy: -39.133 flat angles P-C4'-P energy: -24.010 tors. eta vs tors. theta energy: -55.383 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -553.269008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.269008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.820968 (E_RNA) where: Base-Base interactions energy: -388.723 where: short stacking energy: -157.492 Base-Backbone interact. energy: -0.120 local terms energy: -164.977999 where: bonds (distance) C4'-P energy: -30.618 bonds (distance) P-C4' energy: -24.113 flat angles C4'-P-C4' energy: -39.548 flat angles P-C4'-P energy: -26.156 tors. eta vs tors. theta energy: -44.543 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: 1, replica: 4 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -727.940081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.940081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.015255 (E_RNA) where: Base-Base interactions energy: -511.586 where: short stacking energy: -225.433 Base-Backbone interact. energy: -0.029 local terms energy: -216.400106 where: bonds (distance) C4'-P energy: -37.912 bonds (distance) P-C4' energy: -36.178 flat angles C4'-P-C4' energy: -42.712 flat angles P-C4'-P energy: -29.751 tors. eta vs tors. theta energy: -69.847 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: 467 Temperature: 0.950000 Total energy: -688.752500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.752500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.982723 (E_RNA) where: Base-Base interactions energy: -478.310 where: short stacking energy: -200.541 Base-Backbone interact. energy: -0.605 local terms energy: -210.067124 where: bonds (distance) C4'-P energy: -43.047 bonds (distance) P-C4' energy: -37.057 flat angles C4'-P-C4' energy: -40.085 flat angles P-C4'-P energy: -28.765 tors. eta vs tors. theta energy: -61.114 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: 467 Temperature: 1.000000 Total energy: -686.049232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.049232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.390980 (E_RNA) where: Base-Base interactions energy: -484.076 where: short stacking energy: -186.564 Base-Backbone interact. energy: -0.032 local terms energy: -202.283690 where: bonds (distance) C4'-P energy: -36.345 bonds (distance) P-C4' energy: -35.509 flat angles C4'-P-C4' energy: -41.158 flat angles P-C4'-P energy: -26.515 tors. eta vs tors. theta energy: -62.757 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: 467 Temperature: 1.050000 Total energy: -675.146501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.146501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.106090 (E_RNA) where: Base-Base interactions energy: -472.509 where: short stacking energy: -191.135 Base-Backbone interact. energy: 0.404 local terms energy: -204.001607 where: bonds (distance) C4'-P energy: -35.926 bonds (distance) P-C4' energy: -32.712 flat angles C4'-P-C4' energy: -41.313 flat angles P-C4'-P energy: -30.138 tors. eta vs tors. theta energy: -63.913 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: 1 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -654.142176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.142176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.471003 (E_RNA) where: Base-Base interactions energy: -463.799 where: short stacking energy: -194.742 Base-Backbone interact. energy: -0.028 local terms energy: -190.643781 where: bonds (distance) C4'-P energy: -33.085 bonds (distance) P-C4' energy: -35.097 flat angles C4'-P-C4' energy: -35.498 flat angles P-C4'-P energy: -24.139 tors. eta vs tors. theta energy: -62.826 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: 6 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -620.827313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.827313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.778592 (E_RNA) where: Base-Base interactions energy: -451.751 where: short stacking energy: -167.391 Base-Backbone interact. energy: -0.084 local terms energy: -169.943895 where: bonds (distance) C4'-P energy: -28.936 bonds (distance) P-C4' energy: -27.366 flat angles C4'-P-C4' energy: -40.974 flat angles P-C4'-P energy: -27.263 tors. eta vs tors. theta energy: -45.405 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: 7, replica: 9 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -630.823015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.823015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.091635 (E_RNA) where: Base-Base interactions energy: -446.797 where: short stacking energy: -189.745 Base-Backbone interact. energy: -0.207 local terms energy: -184.087719 where: bonds (distance) C4'-P energy: -26.514 bonds (distance) P-C4' energy: -33.060 flat angles C4'-P-C4' energy: -38.459 flat angles P-C4'-P energy: -29.663 tors. eta vs tors. theta energy: -56.392 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -611.519193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.519193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.899381 (E_RNA) where: Base-Base interactions energy: -450.031 where: short stacking energy: -186.000 Base-Backbone interact. energy: -0.052 local terms energy: -161.816537 where: bonds (distance) C4'-P energy: -11.340 bonds (distance) P-C4' energy: -27.509 flat angles C4'-P-C4' energy: -41.529 flat angles P-C4'-P energy: -23.733 tors. eta vs tors. theta energy: -57.706 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: 7 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -613.664185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.664185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.082099 (E_RNA) where: Base-Base interactions energy: -442.201 where: short stacking energy: -189.304 Base-Backbone interact. energy: -0.044 local terms energy: -171.837439 where: bonds (distance) C4'-P energy: -30.893 bonds (distance) P-C4' energy: -27.964 flat angles C4'-P-C4' energy: -37.723 flat angles P-C4'-P energy: -16.756 tors. eta vs tors. theta energy: -58.501 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: 3 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -565.632180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.632180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.610680 (E_RNA) where: Base-Base interactions energy: -397.717 where: short stacking energy: -157.547 Base-Backbone interact. energy: -0.496 local terms energy: -168.397685 where: bonds (distance) C4'-P energy: -30.860 bonds (distance) P-C4' energy: -41.966 flat angles C4'-P-C4' energy: -33.344 flat angles P-C4'-P energy: -16.464 tors. eta vs tors. theta energy: -45.764 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: 1, replica: 4 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -711.878050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.878050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.215320 (E_RNA) where: Base-Base interactions energy: -498.035 where: short stacking energy: -204.049 Base-Backbone interact. energy: -0.114 local terms energy: -214.066450 where: bonds (distance) C4'-P energy: -40.550 bonds (distance) P-C4' energy: -39.888 flat angles C4'-P-C4' energy: -44.463 flat angles P-C4'-P energy: -29.870 tors. eta vs tors. theta energy: -59.295 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -694.394748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.394748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.689699 (E_RNA) where: Base-Base interactions energy: -485.717 where: short stacking energy: -207.939 Base-Backbone interact. energy: -0.532 local terms energy: -208.440768 where: bonds (distance) C4'-P energy: -33.457 bonds (distance) P-C4' energy: -39.054 flat angles C4'-P-C4' energy: -46.784 flat angles P-C4'-P energy: -28.798 tors. eta vs tors. theta energy: -60.348 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: 2 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -685.484689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.484689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.871493 (E_RNA) where: Base-Base interactions energy: -480.415 where: short stacking energy: -204.779 Base-Backbone interact. energy: -0.298 local terms energy: -205.157630 where: bonds (distance) C4'-P energy: -37.435 bonds (distance) P-C4' energy: -30.809 flat angles C4'-P-C4' energy: -42.802 flat angles P-C4'-P energy: -30.498 tors. eta vs tors. theta energy: -63.614 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -672.612247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.612247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.154177 (E_RNA) where: Base-Base interactions energy: -471.530 where: short stacking energy: -187.087 Base-Backbone interact. energy: -0.455 local terms energy: -201.169311 where: bonds (distance) C4'-P energy: -37.980 bonds (distance) P-C4' energy: -34.754 flat angles C4'-P-C4' energy: -43.784 flat angles P-C4'-P energy: -22.811 tors. eta vs tors. theta energy: -61.841 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: 5, replica: 6 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -649.487787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.487787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.649124 (E_RNA) where: Base-Base interactions energy: -474.715 where: short stacking energy: -195.465 Base-Backbone interact. energy: -0.101 local terms energy: -174.833134 where: bonds (distance) C4'-P energy: -25.894 bonds (distance) P-C4' energy: -32.773 flat angles C4'-P-C4' energy: -37.250 flat angles P-C4'-P energy: -14.384 tors. eta vs tors. theta energy: -64.533 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: 1 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -634.960602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.960602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.887950 (E_RNA) where: Base-Base interactions energy: -438.384 where: short stacking energy: -199.742 Base-Backbone interact. energy: -0.058 local terms energy: -197.445976 where: bonds (distance) C4'-P energy: -33.104 bonds (distance) P-C4' energy: -32.832 flat angles C4'-P-C4' energy: -40.461 flat angles P-C4'-P energy: -29.017 tors. eta vs tors. theta energy: -62.032 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: 7, replica: 10 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -644.020303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.020303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.790642 (E_RNA) where: Base-Base interactions energy: -445.751 where: short stacking energy: -183.877 Base-Backbone interact. energy: 0.246 local terms energy: -199.286195 where: bonds (distance) C4'-P energy: -26.303 bonds (distance) P-C4' energy: -38.025 flat angles C4'-P-C4' energy: -46.358 flat angles P-C4'-P energy: -29.640 tors. eta vs tors. theta energy: -58.962 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: 8, replica: 9 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -590.179674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.179674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.577234 (E_RNA) where: Base-Base interactions energy: -406.267 where: short stacking energy: -178.367 Base-Backbone interact. energy: -0.227 local terms energy: -184.082974 where: bonds (distance) C4'-P energy: -35.293 bonds (distance) P-C4' energy: -29.642 flat angles C4'-P-C4' energy: -36.734 flat angles P-C4'-P energy: -26.646 tors. eta vs tors. theta energy: -55.769 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: 9, replica: 7 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -601.257661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.257661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.072841 (E_RNA) where: Base-Base interactions energy: -440.603 where: short stacking energy: -170.889 Base-Backbone interact. energy: -0.064 local terms energy: -162.406275 where: bonds (distance) C4'-P energy: -28.628 bonds (distance) P-C4' energy: -22.150 flat angles C4'-P-C4' energy: -33.858 flat angles P-C4'-P energy: -21.134 tors. eta vs tors. theta energy: -56.637 Dist. restrs. and SS energy: 1.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -557.949779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.949779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.709698 (E_RNA) where: Base-Base interactions energy: -408.835 where: short stacking energy: -165.411 Base-Backbone interact. energy: 0.225 local terms energy: -150.099710 where: bonds (distance) C4'-P energy: -28.646 bonds (distance) P-C4' energy: -28.388 flat angles C4'-P-C4' energy: -20.796 flat angles P-C4'-P energy: -25.314 tors. eta vs tors. theta energy: -46.956 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: 1, replica: 4 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -720.784463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.784463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.300993 (E_RNA) where: Base-Base interactions energy: -501.790 where: short stacking energy: -211.205 Base-Backbone interact. energy: -0.398 local terms energy: -219.113284 where: bonds (distance) C4'-P energy: -36.773 bonds (distance) P-C4' energy: -42.785 flat angles C4'-P-C4' energy: -45.008 flat angles P-C4'-P energy: -29.984 tors. eta vs tors. theta energy: -64.563 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: 469 Temperature: 0.950000 Total energy: -699.164058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.164058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.855543 (E_RNA) where: Base-Base interactions energy: -496.292 where: short stacking energy: -202.083 Base-Backbone interact. energy: -0.339 local terms energy: -203.225042 where: bonds (distance) C4'-P energy: -33.878 bonds (distance) P-C4' energy: -40.998 flat angles C4'-P-C4' energy: -38.775 flat angles P-C4'-P energy: -29.026 tors. eta vs tors. theta energy: -60.549 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -689.467164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.467164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.955109 (E_RNA) where: Base-Base interactions energy: -483.657 where: short stacking energy: -206.261 Base-Backbone interact. energy: -0.076 local terms energy: -206.221947 where: bonds (distance) C4'-P energy: -40.024 bonds (distance) P-C4' energy: -31.803 flat angles C4'-P-C4' energy: -46.710 flat angles P-C4'-P energy: -25.806 tors. eta vs tors. theta energy: -61.879 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: 5 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -673.161359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.161359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.481801 (E_RNA) where: Base-Base interactions energy: -473.637 where: short stacking energy: -199.282 Base-Backbone interact. energy: -0.335 local terms energy: -199.509508 where: bonds (distance) C4'-P energy: -22.811 bonds (distance) P-C4' energy: -38.671 flat angles C4'-P-C4' energy: -43.852 flat angles P-C4'-P energy: -30.705 tors. eta vs tors. theta energy: -63.470 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: 6 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -670.160702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.160702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.622834 (E_RNA) where: Base-Base interactions energy: -477.233 where: short stacking energy: -196.137 Base-Backbone interact. energy: 0.051 local terms energy: -193.440695 where: bonds (distance) C4'-P energy: -33.099 bonds (distance) P-C4' energy: -37.132 flat angles C4'-P-C4' energy: -37.800 flat angles P-C4'-P energy: -24.355 tors. eta vs tors. theta energy: -61.056 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: 10 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -662.671608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.671608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.218673 (E_RNA) where: Base-Base interactions energy: -469.853 where: short stacking energy: -200.253 Base-Backbone interact. energy: -0.038 local terms energy: -193.327719 where: bonds (distance) C4'-P energy: -36.310 bonds (distance) P-C4' energy: -24.532 flat angles C4'-P-C4' energy: -40.531 flat angles P-C4'-P energy: -27.980 tors. eta vs tors. theta energy: -63.975 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: 1 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -618.868572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.868572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.079336 (E_RNA) where: Base-Base interactions energy: -445.711 where: short stacking energy: -178.819 Base-Backbone interact. energy: -0.164 local terms energy: -173.203869 where: bonds (distance) C4'-P energy: -33.298 bonds (distance) P-C4' energy: -27.652 flat angles C4'-P-C4' energy: -34.074 flat angles P-C4'-P energy: -28.210 tors. eta vs tors. theta energy: -49.969 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: 9 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -609.421494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.421494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.912819 (E_RNA) where: Base-Base interactions energy: -432.429 where: short stacking energy: -184.025 Base-Backbone interact. energy: -0.039 local terms energy: -177.444251 where: bonds (distance) C4'-P energy: -32.569 bonds (distance) P-C4' energy: -25.612 flat angles C4'-P-C4' energy: -36.125 flat angles P-C4'-P energy: -25.745 tors. eta vs tors. theta energy: -57.394 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: 7 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -595.572496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.572496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.662212 (E_RNA) where: Base-Base interactions energy: -438.150 where: short stacking energy: -174.030 Base-Backbone interact. energy: 0.006 local terms energy: -157.518092 where: bonds (distance) C4'-P energy: -30.309 bonds (distance) P-C4' energy: -25.642 flat angles C4'-P-C4' energy: -35.621 flat angles P-C4'-P energy: -19.200 tors. eta vs tors. theta energy: -46.746 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: 10, replica: 3 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -540.904393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.904393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.162579 (E_RNA) where: Base-Base interactions energy: -410.395 where: short stacking energy: -159.689 Base-Backbone interact. energy: -0.357 local terms energy: -130.410306 where: bonds (distance) C4'-P energy: -21.995 bonds (distance) P-C4' energy: -21.359 flat angles C4'-P-C4' energy: -24.130 flat angles P-C4'-P energy: -20.584 tors. eta vs tors. theta energy: -42.343 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: 1, replica: 8 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -714.390462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.390462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.015453 (E_RNA) where: Base-Base interactions energy: -503.977 where: short stacking energy: -218.896 Base-Backbone interact. energy: -0.007 local terms energy: -211.032040 where: bonds (distance) C4'-P energy: -34.333 bonds (distance) P-C4' energy: -29.830 flat angles C4'-P-C4' energy: -43.154 flat angles P-C4'-P energy: -37.001 tors. eta vs tors. theta energy: -66.713 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -707.300942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.300942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.405519 (E_RNA) where: Base-Base interactions energy: -492.728 where: short stacking energy: -188.185 Base-Backbone interact. energy: -1.368 local terms energy: -213.308710 where: bonds (distance) C4'-P energy: -36.262 bonds (distance) P-C4' energy: -43.139 flat angles C4'-P-C4' energy: -41.494 flat angles P-C4'-P energy: -26.872 tors. eta vs tors. theta energy: -65.541 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: 2 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -695.739286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.739286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.336114 (E_RNA) where: Base-Base interactions energy: -483.937 where: short stacking energy: -194.980 Base-Backbone interact. energy: -0.099 local terms energy: -212.300271 where: bonds (distance) C4'-P energy: -38.611 bonds (distance) P-C4' energy: -34.458 flat angles C4'-P-C4' energy: -47.591 flat angles P-C4'-P energy: -29.993 tors. eta vs tors. theta energy: -61.648 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -673.845101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.845101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.471801 (E_RNA) where: Base-Base interactions energy: -466.491 where: short stacking energy: -204.746 Base-Backbone interact. energy: -0.241 local terms energy: -207.740335 where: bonds (distance) C4'-P energy: -37.590 bonds (distance) P-C4' energy: -40.069 flat angles C4'-P-C4' energy: -36.577 flat angles P-C4'-P energy: -29.408 tors. eta vs tors. theta energy: -64.097 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: 5, replica: 10 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -665.103417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.103417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.663949 (E_RNA) where: Base-Base interactions energy: -475.961 where: short stacking energy: -205.327 Base-Backbone interact. energy: -0.013 local terms energy: -189.689938 where: bonds (distance) C4'-P energy: -26.427 bonds (distance) P-C4' energy: -32.886 flat angles C4'-P-C4' energy: -38.963 flat angles P-C4'-P energy: -32.708 tors. eta vs tors. theta energy: -58.706 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: 6, replica: 6 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -629.660266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.660266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.027081 (E_RNA) where: Base-Base interactions energy: -447.870 where: short stacking energy: -174.766 Base-Backbone interact. energy: -0.158 local terms energy: -181.998277 where: bonds (distance) C4'-P energy: -29.196 bonds (distance) P-C4' energy: -42.858 flat angles C4'-P-C4' energy: -34.791 flat angles P-C4'-P energy: -21.269 tors. eta vs tors. theta energy: -53.884 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: 7, replica: 9 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -641.707679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.707679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.890452 (E_RNA) where: Base-Base interactions energy: -447.104 where: short stacking energy: -183.674 Base-Backbone interact. energy: 0.693 local terms energy: -195.479828 where: bonds (distance) C4'-P energy: -33.538 bonds (distance) P-C4' energy: -33.177 flat angles C4'-P-C4' energy: -44.601 flat angles P-C4'-P energy: -26.825 tors. eta vs tors. theta energy: -57.338 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: 1 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -602.887535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.887535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.068341 (E_RNA) where: Base-Base interactions energy: -426.595 where: short stacking energy: -158.918 Base-Backbone interact. energy: -0.327 local terms energy: -176.147204 where: bonds (distance) C4'-P energy: -33.921 bonds (distance) P-C4' energy: -36.441 flat angles C4'-P-C4' energy: -36.613 flat angles P-C4'-P energy: -19.895 tors. eta vs tors. theta energy: -49.277 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: 3 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -561.183143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.183143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.828720 (E_RNA) where: Base-Base interactions energy: -394.484 where: short stacking energy: -158.458 Base-Backbone interact. energy: -0.946 local terms energy: -166.398918 where: bonds (distance) C4'-P energy: -30.253 bonds (distance) P-C4' energy: -37.766 flat angles C4'-P-C4' energy: -35.325 flat angles P-C4'-P energy: -16.695 tors. eta vs tors. theta energy: -46.360 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: 10, replica: 7 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -554.784961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.784961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.335393 (E_RNA) where: Base-Base interactions energy: -393.925 where: short stacking energy: -154.536 Base-Backbone interact. energy: -1.382 local terms energy: -160.028054 where: bonds (distance) C4'-P energy: -29.238 bonds (distance) P-C4' energy: -36.004 flat angles C4'-P-C4' energy: -28.870 flat angles P-C4'-P energy: -14.185 tors. eta vs tors. theta energy: -51.730 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: 1, replica: 8 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -707.008354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.008354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.090157 (E_RNA) where: Base-Base interactions energy: -489.898 where: short stacking energy: -201.524 Base-Backbone interact. energy: -0.014 local terms energy: -218.178478 where: bonds (distance) C4'-P energy: -39.989 bonds (distance) P-C4' energy: -37.199 flat angles C4'-P-C4' energy: -42.393 flat angles P-C4'-P energy: -31.644 tors. eta vs tors. theta energy: -66.953 Dist. restrs. and SS energy: 1.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -690.054470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.054470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.032003 (E_RNA) where: Base-Base interactions energy: -480.071 where: short stacking energy: -198.927 Base-Backbone interact. energy: -0.066 local terms energy: -211.895485 where: bonds (distance) C4'-P energy: -38.302 bonds (distance) P-C4' energy: -42.700 flat angles C4'-P-C4' energy: -41.364 flat angles P-C4'-P energy: -27.682 tors. eta vs tors. theta energy: -61.846 Dist. restrs. and SS energy: 1.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -678.962468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.962468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.078430 (E_RNA) where: Base-Base interactions energy: -484.005 where: short stacking energy: -198.223 Base-Backbone interact. energy: -0.247 local terms energy: -194.826591 where: bonds (distance) C4'-P energy: -33.089 bonds (distance) P-C4' energy: -27.893 flat angles C4'-P-C4' energy: -43.029 flat angles P-C4'-P energy: -28.714 tors. eta vs tors. theta energy: -62.102 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: 5 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -674.666476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.666476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.916066 (E_RNA) where: Base-Base interactions energy: -453.308 where: short stacking energy: -202.122 Base-Backbone interact. energy: -0.012 local terms energy: -221.596084 where: bonds (distance) C4'-P energy: -40.553 bonds (distance) P-C4' energy: -39.555 flat angles C4'-P-C4' energy: -43.999 flat angles P-C4'-P energy: -32.443 tors. eta vs tors. theta energy: -65.045 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: 471 Temperature: 1.100000 Total energy: -639.335114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.335114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.581808 (E_RNA) where: Base-Base interactions energy: -451.365 where: short stacking energy: -180.126 Base-Backbone interact. energy: 1.023 local terms energy: -189.239321 where: bonds (distance) C4'-P energy: -30.872 bonds (distance) P-C4' energy: -38.390 flat angles C4'-P-C4' energy: -32.896 flat angles P-C4'-P energy: -31.988 tors. eta vs tors. theta energy: -55.093 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: 6, replica: 9 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -650.398132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.398132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.258045 (E_RNA) where: Base-Base interactions energy: -465.057 where: short stacking energy: -192.543 Base-Backbone interact. energy: -0.022 local terms energy: -186.179207 where: bonds (distance) C4'-P energy: -33.034 bonds (distance) P-C4' energy: -25.765 flat angles C4'-P-C4' energy: -44.391 flat angles P-C4'-P energy: -24.811 tors. eta vs tors. theta energy: -58.178 Dist. restrs. and SS energy: 0.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -620.745395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.745395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.202569 (E_RNA) where: Base-Base interactions energy: -449.584 where: short stacking energy: -176.891 Base-Backbone interact. energy: -0.534 local terms energy: -171.084359 where: bonds (distance) C4'-P energy: -24.060 bonds (distance) P-C4' energy: -29.719 flat angles C4'-P-C4' energy: -41.377 flat angles P-C4'-P energy: -26.247 tors. eta vs tors. theta energy: -49.682 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -583.926863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.926863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.068290 (E_RNA) where: Base-Base interactions energy: -406.859 where: short stacking energy: -165.379 Base-Backbone interact. energy: -0.698 local terms energy: -176.511522 where: bonds (distance) C4'-P energy: -28.677 bonds (distance) P-C4' energy: -29.832 flat angles C4'-P-C4' energy: -37.080 flat angles P-C4'-P energy: -31.180 tors. eta vs tors. theta energy: -49.742 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: 9, replica: 1 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -564.862512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.862512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.240633 (E_RNA) where: Base-Base interactions energy: -414.139 where: short stacking energy: -152.527 Base-Backbone interact. energy: -0.161 local terms energy: -150.940549 where: bonds (distance) C4'-P energy: -22.554 bonds (distance) P-C4' energy: -28.134 flat angles C4'-P-C4' energy: -37.501 flat angles P-C4'-P energy: -17.905 tors. eta vs tors. theta energy: -44.847 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: 10, replica: 7 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -567.811058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.811058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.139624 (E_RNA) where: Base-Base interactions energy: -403.848 where: short stacking energy: -145.069 Base-Backbone interact. energy: -0.635 local terms energy: -163.656369 where: bonds (distance) C4'-P energy: -28.848 bonds (distance) P-C4' energy: -36.243 flat angles C4'-P-C4' energy: -36.982 flat angles P-C4'-P energy: -20.488 tors. eta vs tors. theta energy: -41.095 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: 1, replica: 8 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -700.226426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.226426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.068682 (E_RNA) where: Base-Base interactions energy: -487.368 where: short stacking energy: -192.783 Base-Backbone interact. energy: -0.048 local terms energy: -213.652154 where: bonds (distance) C4'-P energy: -41.779 bonds (distance) P-C4' energy: -42.953 flat angles C4'-P-C4' energy: -39.310 flat angles P-C4'-P energy: -29.462 tors. eta vs tors. theta energy: -60.149 Dist. restrs. and SS energy: 0.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -692.036590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.036590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.772129 (E_RNA) where: Base-Base interactions energy: -478.616 where: short stacking energy: -197.477 Base-Backbone interact. energy: -0.404 local terms energy: -213.752248 where: bonds (distance) C4'-P energy: -38.809 bonds (distance) P-C4' energy: -43.272 flat angles C4'-P-C4' energy: -39.668 flat angles P-C4'-P energy: -29.624 tors. eta vs tors. theta energy: -62.379 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -681.503883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.503883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.336824 (E_RNA) where: Base-Base interactions energy: -473.795 where: short stacking energy: -203.333 Base-Backbone interact. energy: -0.043 local terms energy: -208.498777 where: bonds (distance) C4'-P energy: -33.765 bonds (distance) P-C4' energy: -37.383 flat angles C4'-P-C4' energy: -40.861 flat angles P-C4'-P energy: -30.435 tors. eta vs tors. theta energy: -66.055 Dist. restrs. and SS energy: 0.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -678.423310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.423310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.137151 (E_RNA) where: Base-Base interactions energy: -469.949 where: short stacking energy: -196.105 Base-Backbone interact. energy: -0.519 local terms energy: -208.669657 where: bonds (distance) C4'-P energy: -38.536 bonds (distance) P-C4' energy: -39.763 flat angles C4'-P-C4' energy: -38.101 flat angles P-C4'-P energy: -26.007 tors. eta vs tors. theta energy: -66.262 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: 5, replica: 10 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -651.618197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.618197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.775808 (E_RNA) where: Base-Base interactions energy: -450.967 where: short stacking energy: -184.702 Base-Backbone interact. energy: -0.081 local terms energy: -200.727826 where: bonds (distance) C4'-P energy: -33.526 bonds (distance) P-C4' energy: -39.908 flat angles C4'-P-C4' energy: -41.010 flat angles P-C4'-P energy: -31.304 tors. eta vs tors. theta energy: -54.979 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: 9 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -645.428961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.428961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.980571 (E_RNA) where: Base-Base interactions energy: -460.954 where: short stacking energy: -193.075 Base-Backbone interact. energy: -0.103 local terms energy: -184.923321 where: bonds (distance) C4'-P energy: -30.178 bonds (distance) P-C4' energy: -29.404 flat angles C4'-P-C4' energy: -39.927 flat angles P-C4'-P energy: -24.478 tors. eta vs tors. theta energy: -60.936 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -607.582492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.582492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.442659 (E_RNA) where: Base-Base interactions energy: -423.444 where: short stacking energy: -162.882 Base-Backbone interact. energy: -0.895 local terms energy: -184.103932 where: bonds (distance) C4'-P energy: -24.034 bonds (distance) P-C4' energy: -38.590 flat angles C4'-P-C4' energy: -40.243 flat angles P-C4'-P energy: -27.700 tors. eta vs tors. theta energy: -53.538 Dist. restrs. and SS energy: 0.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -609.004415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.004415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.470264 (E_RNA) where: Base-Base interactions energy: -435.001 where: short stacking energy: -185.763 Base-Backbone interact. energy: -0.669 local terms energy: -173.800504 where: bonds (distance) C4'-P energy: -25.149 bonds (distance) P-C4' energy: -31.618 flat angles C4'-P-C4' energy: -35.657 flat angles P-C4'-P energy: -24.724 tors. eta vs tors. theta energy: -56.652 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: 1 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -586.143403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.143403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.186555 (E_RNA) where: Base-Base interactions energy: -431.031 where: short stacking energy: -163.823 Base-Backbone interact. energy: 0.638 local terms energy: -156.793872 where: bonds (distance) C4'-P energy: -35.092 bonds (distance) P-C4' energy: -23.825 flat angles C4'-P-C4' energy: -33.859 flat angles P-C4'-P energy: -14.571 tors. eta vs tors. theta energy: -49.446 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: 10, replica: 7 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -555.734223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.734223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.171204 (E_RNA) where: Base-Base interactions energy: -410.297 where: short stacking energy: -152.496 Base-Backbone interact. energy: -0.343 local terms energy: -146.532078 where: bonds (distance) C4'-P energy: -22.534 bonds (distance) P-C4' energy: -27.107 flat angles C4'-P-C4' energy: -35.742 flat angles P-C4'-P energy: -15.901 tors. eta vs tors. theta energy: -45.250 Dist. restrs. and SS energy: 1.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -707.175401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.175401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.291448 (E_RNA) where: Base-Base interactions energy: -492.187 where: short stacking energy: -206.405 Base-Backbone interact. energy: -1.179 local terms energy: -213.925467 where: bonds (distance) C4'-P energy: -36.951 bonds (distance) P-C4' energy: -42.783 flat angles C4'-P-C4' energy: -44.714 flat angles P-C4'-P energy: -24.244 tors. eta vs tors. theta energy: -65.232 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: 4 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -691.799760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.799760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.359773 (E_RNA) where: Base-Base interactions energy: -493.929 where: short stacking energy: -196.186 Base-Backbone interact. energy: -1.273 local terms energy: -197.158050 where: bonds (distance) C4'-P energy: -28.355 bonds (distance) P-C4' energy: -35.463 flat angles C4'-P-C4' energy: -42.950 flat angles P-C4'-P energy: -27.302 tors. eta vs tors. theta energy: -63.088 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: 5 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -683.384715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.384715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.117071 (E_RNA) where: Base-Base interactions energy: -469.659 where: short stacking energy: -192.255 Base-Backbone interact. energy: -0.016 local terms energy: -214.441994 where: bonds (distance) C4'-P energy: -39.058 bonds (distance) P-C4' energy: -38.076 flat angles C4'-P-C4' energy: -41.898 flat angles P-C4'-P energy: -32.688 tors. eta vs tors. theta energy: -62.721 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -660.519811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.519811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.781728 (E_RNA) where: Base-Base interactions energy: -464.544 where: short stacking energy: -193.535 Base-Backbone interact. energy: -0.271 local terms energy: -195.966292 where: bonds (distance) C4'-P energy: -35.269 bonds (distance) P-C4' energy: -30.565 flat angles C4'-P-C4' energy: -42.051 flat angles P-C4'-P energy: -26.862 tors. eta vs tors. theta energy: -61.219 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: 10 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -652.973626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.973626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.915618 (E_RNA) where: Base-Base interactions energy: -458.837 where: short stacking energy: -187.525 Base-Backbone interact. energy: -0.175 local terms energy: -194.903659 where: bonds (distance) C4'-P energy: -35.960 bonds (distance) P-C4' energy: -31.895 flat angles C4'-P-C4' energy: -37.540 flat angles P-C4'-P energy: -28.928 tors. eta vs tors. theta energy: -60.580 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: 3 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -637.686088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.686088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.140403 (E_RNA) where: Base-Base interactions energy: -443.402 where: short stacking energy: -188.616 Base-Backbone interact. energy: -0.251 local terms energy: -194.487548 where: bonds (distance) C4'-P energy: -33.609 bonds (distance) P-C4' energy: -34.996 flat angles C4'-P-C4' energy: -35.372 flat angles P-C4'-P energy: -29.773 tors. eta vs tors. theta energy: -60.738 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -635.777085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.777085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.581379 (E_RNA) where: Base-Base interactions energy: -456.170 where: short stacking energy: -193.027 Base-Backbone interact. energy: -0.101 local terms energy: -180.310016 where: bonds (distance) C4'-P energy: -27.043 bonds (distance) P-C4' energy: -32.498 flat angles C4'-P-C4' energy: -39.427 flat angles P-C4'-P energy: -21.878 tors. eta vs tors. theta energy: -59.465 Dist. restrs. and SS energy: 0.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -623.807695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.807695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.357014 (E_RNA) where: Base-Base interactions energy: -462.464 where: short stacking energy: -185.448 Base-Backbone interact. energy: -0.055 local terms energy: -161.837452 where: bonds (distance) C4'-P energy: -25.468 bonds (distance) P-C4' energy: -23.962 flat angles C4'-P-C4' energy: -34.064 flat angles P-C4'-P energy: -25.565 tors. eta vs tors. theta energy: -52.778 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: 6 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -600.075794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.075794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.242289 (E_RNA) where: Base-Base interactions energy: -413.020 where: short stacking energy: -165.352 Base-Backbone interact. energy: -0.843 local terms energy: -187.379374 where: bonds (distance) C4'-P energy: -31.681 bonds (distance) P-C4' energy: -31.227 flat angles C4'-P-C4' energy: -41.778 flat angles P-C4'-P energy: -31.400 tors. eta vs tors. theta energy: -51.293 Dist. restrs. and SS energy: 1.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -570.193672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.193672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.730441 (E_RNA) where: Base-Base interactions energy: -409.575 where: short stacking energy: -166.247 Base-Backbone interact. energy: -0.102 local terms energy: -161.052707 where: bonds (distance) C4'-P energy: -27.034 bonds (distance) P-C4' energy: -25.704 flat angles C4'-P-C4' energy: -35.113 flat angles P-C4'-P energy: -21.857 tors. eta vs tors. theta energy: -51.344 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: 1, replica: 4 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -711.222732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.222732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.711942 (E_RNA) where: Base-Base interactions energy: -507.566 where: short stacking energy: -212.872 Base-Backbone interact. energy: -0.229 local terms energy: -203.916279 where: bonds (distance) C4'-P energy: -36.503 bonds (distance) P-C4' energy: -37.515 flat angles C4'-P-C4' energy: -39.052 flat angles P-C4'-P energy: -28.302 tors. eta vs tors. theta energy: -62.544 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -701.648336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.648336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.996821 (E_RNA) where: Base-Base interactions energy: -484.684 where: short stacking energy: -203.965 Base-Backbone interact. energy: -0.868 local terms energy: -216.444986 where: bonds (distance) C4'-P energy: -35.075 bonds (distance) P-C4' energy: -37.086 flat angles C4'-P-C4' energy: -40.575 flat angles P-C4'-P energy: -37.161 tors. eta vs tors. theta energy: -66.548 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -670.211381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.211381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.651809 (E_RNA) where: Base-Base interactions energy: -473.819 where: short stacking energy: -194.036 Base-Backbone interact. energy: -0.016 local terms energy: -196.817205 where: bonds (distance) C4'-P energy: -31.042 bonds (distance) P-C4' energy: -36.194 flat angles C4'-P-C4' energy: -38.799 flat angles P-C4'-P energy: -29.082 tors. eta vs tors. theta energy: -61.699 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: 5 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -680.310835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.310835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.821191 (E_RNA) where: Base-Base interactions energy: -478.502 where: short stacking energy: -193.199 Base-Backbone interact. energy: -0.097 local terms energy: -202.223154 where: bonds (distance) C4'-P energy: -30.607 bonds (distance) P-C4' energy: -37.005 flat angles C4'-P-C4' energy: -40.953 flat angles P-C4'-P energy: -32.144 tors. eta vs tors. theta energy: -61.513 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: 10 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -662.523772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.523772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.882565 (E_RNA) where: Base-Base interactions energy: -453.780 where: short stacking energy: -190.056 Base-Backbone interact. energy: -0.050 local terms energy: -209.052302 where: bonds (distance) C4'-P energy: -37.581 bonds (distance) P-C4' energy: -37.781 flat angles C4'-P-C4' energy: -41.470 flat angles P-C4'-P energy: -29.812 tors. eta vs tors. theta energy: -62.408 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: 6, replica: 3 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -625.657719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.657719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.031176 (E_RNA) where: Base-Base interactions energy: -442.046 where: short stacking energy: -172.575 Base-Backbone interact. energy: -0.142 local terms energy: -183.843195 where: bonds (distance) C4'-P energy: -32.487 bonds (distance) P-C4' energy: -33.662 flat angles C4'-P-C4' energy: -39.952 flat angles P-C4'-P energy: -30.465 tors. eta vs tors. theta energy: -47.278 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: 7, replica: 9 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -644.332097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.332097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.395052 (E_RNA) where: Base-Base interactions energy: -451.090 where: short stacking energy: -187.539 Base-Backbone interact. energy: -0.157 local terms energy: -193.147362 where: bonds (distance) C4'-P energy: -30.458 bonds (distance) P-C4' energy: -33.835 flat angles C4'-P-C4' energy: -43.147 flat angles P-C4'-P energy: -28.258 tors. eta vs tors. theta energy: -57.450 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: 8, replica: 1 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -620.618876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.618876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.992702 (E_RNA) where: Base-Base interactions energy: -439.216 where: short stacking energy: -180.162 Base-Backbone interact. energy: -0.958 local terms energy: -180.818941 where: bonds (distance) C4'-P energy: -35.149 bonds (distance) P-C4' energy: -33.512 flat angles C4'-P-C4' energy: -30.494 flat angles P-C4'-P energy: -26.494 tors. eta vs tors. theta energy: -55.169 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: 9, replica: 7 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -581.340848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.340848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.546626 (E_RNA) where: Base-Base interactions energy: -409.674 where: short stacking energy: -159.240 Base-Backbone interact. energy: 0.336 local terms energy: -172.208533 where: bonds (distance) C4'-P energy: -26.637 bonds (distance) P-C4' energy: -32.850 flat angles C4'-P-C4' energy: -38.069 flat angles P-C4'-P energy: -22.646 tors. eta vs tors. theta energy: -52.006 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -594.191776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.191776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.695021 (E_RNA) where: Base-Base interactions energy: -428.388 where: short stacking energy: -172.256 Base-Backbone interact. energy: -0.303 local terms energy: -166.004252 where: bonds (distance) C4'-P energy: -30.672 bonds (distance) P-C4' energy: -28.569 flat angles C4'-P-C4' energy: -28.049 flat angles P-C4'-P energy: -24.727 tors. eta vs tors. theta energy: -53.987 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: 1, replica: 4 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -710.819079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.819079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.088814 (E_RNA) where: Base-Base interactions energy: -495.706 where: short stacking energy: -208.189 Base-Backbone interact. energy: -0.335 local terms energy: -215.047796 where: bonds (distance) C4'-P energy: -40.762 bonds (distance) P-C4' energy: -35.883 flat angles C4'-P-C4' energy: -41.569 flat angles P-C4'-P energy: -27.015 tors. eta vs tors. theta energy: -69.820 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -688.596336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.596336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.734930 (E_RNA) where: Base-Base interactions energy: -481.504 where: short stacking energy: -199.664 Base-Backbone interact. energy: -0.301 local terms energy: -206.930080 where: bonds (distance) C4'-P energy: -41.356 bonds (distance) P-C4' energy: -31.820 flat angles C4'-P-C4' energy: -39.495 flat angles P-C4'-P energy: -30.530 tors. eta vs tors. theta energy: -63.729 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: 2 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -676.025667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.025667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.314330 (E_RNA) where: Base-Base interactions energy: -476.873 where: short stacking energy: -197.081 Base-Backbone interact. energy: -0.016 local terms energy: -199.425481 where: bonds (distance) C4'-P energy: -36.832 bonds (distance) P-C4' energy: -34.629 flat angles C4'-P-C4' energy: -42.162 flat angles P-C4'-P energy: -23.803 tors. eta vs tors. theta energy: -61.999 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: 5 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -668.464972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.464972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.036205 (E_RNA) where: Base-Base interactions energy: -472.424 where: short stacking energy: -194.959 Base-Backbone interact. energy: -0.115 local terms energy: -196.497684 where: bonds (distance) C4'-P energy: -29.118 bonds (distance) P-C4' energy: -39.425 flat angles C4'-P-C4' energy: -36.827 flat angles P-C4'-P energy: -30.274 tors. eta vs tors. theta energy: -60.854 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: 5, replica: 10 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -668.268461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.268461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.565187 (E_RNA) where: Base-Base interactions energy: -474.674 where: short stacking energy: -192.005 Base-Backbone interact. energy: -0.039 local terms energy: -193.852491 where: bonds (distance) C4'-P energy: -38.111 bonds (distance) P-C4' energy: -25.400 flat angles C4'-P-C4' energy: -39.730 flat angles P-C4'-P energy: -26.283 tors. eta vs tors. theta energy: -64.327 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: 9 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -641.159550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.159550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.619678 (E_RNA) where: Base-Base interactions energy: -444.846 where: short stacking energy: -181.913 Base-Backbone interact. energy: -0.538 local terms energy: -196.235145 where: bonds (distance) C4'-P energy: -33.170 bonds (distance) P-C4' energy: -37.425 flat angles C4'-P-C4' energy: -41.099 flat angles P-C4'-P energy: -30.447 tors. eta vs tors. theta energy: -54.093 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: 7, replica: 3 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -621.364242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.364242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.745715 (E_RNA) where: Base-Base interactions energy: -439.037 where: short stacking energy: -174.644 Base-Backbone interact. energy: -0.262 local terms energy: -182.446340 where: bonds (distance) C4'-P energy: -29.102 bonds (distance) P-C4' energy: -33.863 flat angles C4'-P-C4' energy: -35.443 flat angles P-C4'-P energy: -27.375 tors. eta vs tors. theta energy: -56.663 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: 7 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -585.638891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.638891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.106843 (E_RNA) where: Base-Base interactions energy: -420.505 where: short stacking energy: -169.310 Base-Backbone interact. energy: -0.489 local terms energy: -165.112726 where: bonds (distance) C4'-P energy: -32.513 bonds (distance) P-C4' energy: -25.919 flat angles C4'-P-C4' energy: -32.002 flat angles P-C4'-P energy: -24.212 tors. eta vs tors. theta energy: -50.467 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: 475 Temperature: 1.300000 Total energy: -577.621094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.621094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.987685 (E_RNA) where: Base-Base interactions energy: -416.162 where: short stacking energy: -165.686 Base-Backbone interact. energy: -0.680 local terms energy: -161.145991 where: bonds (distance) C4'-P energy: -27.356 bonds (distance) P-C4' energy: -31.019 flat angles C4'-P-C4' energy: -40.956 flat angles P-C4'-P energy: -15.652 tors. eta vs tors. theta energy: -46.162 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: 10, replica: 6 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -593.252662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.252662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.804271 (E_RNA) where: Base-Base interactions energy: -424.893 where: short stacking energy: -154.355 Base-Backbone interact. energy: -1.325 local terms energy: -167.585375 where: bonds (distance) C4'-P energy: -35.752 bonds (distance) P-C4' energy: -28.026 flat angles C4'-P-C4' energy: -32.857 flat angles P-C4'-P energy: -20.988 tors. eta vs tors. theta energy: -49.962 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: 1, replica: 8 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -704.146081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.146081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.623533 (E_RNA) where: Base-Base interactions energy: -494.411 where: short stacking energy: -198.279 Base-Backbone interact. energy: -2.555 local terms energy: -207.657566 where: bonds (distance) C4'-P energy: -38.476 bonds (distance) P-C4' energy: -34.709 flat angles C4'-P-C4' energy: -41.935 flat angles P-C4'-P energy: -29.465 tors. eta vs tors. theta energy: -63.072 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -699.746751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.746751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.073288 (E_RNA) where: Base-Base interactions energy: -490.135 where: short stacking energy: -209.510 Base-Backbone interact. energy: -0.182 local terms energy: -209.756482 where: bonds (distance) C4'-P energy: -36.656 bonds (distance) P-C4' energy: -37.782 flat angles C4'-P-C4' energy: -39.159 flat angles P-C4'-P energy: -34.703 tors. eta vs tors. theta energy: -61.456 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: 3, replica: 5 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -681.818952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.818952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.891696 (E_RNA) where: Base-Base interactions energy: -478.773 where: short stacking energy: -207.920 Base-Backbone interact. energy: -0.536 local terms energy: -202.582554 where: bonds (distance) C4'-P energy: -36.588 bonds (distance) P-C4' energy: -30.697 flat angles C4'-P-C4' energy: -46.334 flat angles P-C4'-P energy: -26.853 tors. eta vs tors. theta energy: -62.111 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: 2 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -678.073347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.073347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.320746 (E_RNA) where: Base-Base interactions energy: -481.997 where: short stacking energy: -188.232 Base-Backbone interact. energy: -0.116 local terms energy: -196.208203 where: bonds (distance) C4'-P energy: -39.998 bonds (distance) P-C4' energy: -33.978 flat angles C4'-P-C4' energy: -39.240 flat angles P-C4'-P energy: -22.294 tors. eta vs tors. theta energy: -60.698 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: 9 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -659.452619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.452619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.930649 (E_RNA) where: Base-Base interactions energy: -453.515 where: short stacking energy: -197.645 Base-Backbone interact. energy: -0.003 local terms energy: -206.412311 where: bonds (distance) C4'-P energy: -40.515 bonds (distance) P-C4' energy: -24.900 flat angles C4'-P-C4' energy: -43.631 flat angles P-C4'-P energy: -30.943 tors. eta vs tors. theta energy: -66.422 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: 6, replica: 10 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -653.126721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.126721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.401133 (E_RNA) where: Base-Base interactions energy: -460.986 where: short stacking energy: -186.242 Base-Backbone interact. energy: -0.654 local terms energy: -191.760958 where: bonds (distance) C4'-P energy: -35.497 bonds (distance) P-C4' energy: -35.307 flat angles C4'-P-C4' energy: -39.399 flat angles P-C4'-P energy: -23.933 tors. eta vs tors. theta energy: -57.625 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -589.555759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.555759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.816956 (E_RNA) where: Base-Base interactions energy: -406.987 where: short stacking energy: -166.084 Base-Backbone interact. energy: 0.992 local terms energy: -183.821640 where: bonds (distance) C4'-P energy: -32.727 bonds (distance) P-C4' energy: -37.207 flat angles C4'-P-C4' energy: -35.541 flat angles P-C4'-P energy: -27.577 tors. eta vs tors. theta energy: -50.770 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: 476 Temperature: 1.250000 Total energy: -592.504627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.504627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.859433 (E_RNA) where: Base-Base interactions energy: -424.854 where: short stacking energy: -166.056 Base-Backbone interact. energy: -0.950 local terms energy: -167.055277 where: bonds (distance) C4'-P energy: -28.348 bonds (distance) P-C4' energy: -27.966 flat angles C4'-P-C4' energy: -39.554 flat angles P-C4'-P energy: -25.507 tors. eta vs tors. theta energy: -45.681 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: 9, replica: 6 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -602.540053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.540053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.994967 (E_RNA) where: Base-Base interactions energy: -429.969 where: short stacking energy: -161.649 Base-Backbone interact. energy: -0.015 local terms energy: -174.010602 where: bonds (distance) C4'-P energy: -33.245 bonds (distance) P-C4' energy: -29.137 flat angles C4'-P-C4' energy: -37.312 flat angles P-C4'-P energy: -19.372 tors. eta vs tors. theta energy: -54.945 Dist. restrs. and SS energy: 1.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -567.126686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.126686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.544222 (E_RNA) where: Base-Base interactions energy: -400.339 where: short stacking energy: -161.626 Base-Backbone interact. energy: 1.433 local terms energy: -169.639143 where: bonds (distance) C4'-P energy: -36.967 bonds (distance) P-C4' energy: -27.280 flat angles C4'-P-C4' energy: -38.468 flat angles P-C4'-P energy: -22.627 tors. eta vs tors. theta energy: -44.297 Dist. restrs. and SS energy: 1.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -714.164280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.164280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.808423 (E_RNA) where: Base-Base interactions energy: -499.206 where: short stacking energy: -214.874 Base-Backbone interact. energy: -1.057 local terms energy: -214.545797 where: bonds (distance) C4'-P energy: -33.167 bonds (distance) P-C4' energy: -37.231 flat angles C4'-P-C4' energy: -44.671 flat angles P-C4'-P energy: -34.585 tors. eta vs tors. theta energy: -64.892 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -706.955832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.955832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.366812 (E_RNA) where: Base-Base interactions energy: -501.944 where: short stacking energy: -210.380 Base-Backbone interact. energy: 0.126 local terms energy: -205.548738 where: bonds (distance) C4'-P energy: -36.466 bonds (distance) P-C4' energy: -34.773 flat angles C4'-P-C4' energy: -45.873 flat angles P-C4'-P energy: -30.363 tors. eta vs tors. theta energy: -58.074 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -679.188866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.188866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.484169 (E_RNA) where: Base-Base interactions energy: -477.744 where: short stacking energy: -194.974 Base-Backbone interact. energy: -0.835 local terms energy: -200.905653 where: bonds (distance) C4'-P energy: -36.897 bonds (distance) P-C4' energy: -24.541 flat angles C4'-P-C4' energy: -42.705 flat angles P-C4'-P energy: -33.332 tors. eta vs tors. theta energy: -63.430 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -687.207301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.207301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.996462 (E_RNA) where: Base-Base interactions energy: -486.625 where: short stacking energy: -191.806 Base-Backbone interact. energy: -0.616 local terms energy: -200.756179 where: bonds (distance) C4'-P energy: -33.837 bonds (distance) P-C4' energy: -36.224 flat angles C4'-P-C4' energy: -38.392 flat angles P-C4'-P energy: -29.078 tors. eta vs tors. theta energy: -63.225 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: 9 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -672.915666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.915666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.297263 (E_RNA) where: Base-Base interactions energy: -476.075 where: short stacking energy: -201.794 Base-Backbone interact. energy: -0.044 local terms energy: -197.177812 where: bonds (distance) C4'-P energy: -27.040 bonds (distance) P-C4' energy: -36.644 flat angles C4'-P-C4' energy: -41.320 flat angles P-C4'-P energy: -26.696 tors. eta vs tors. theta energy: -65.478 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: 6, replica: 10 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -647.233031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.233031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.201873 (E_RNA) where: Base-Base interactions energy: -460.039 where: short stacking energy: -191.602 Base-Backbone interact. energy: -0.254 local terms energy: -187.908866 where: bonds (distance) C4'-P energy: -28.162 bonds (distance) P-C4' energy: -33.293 flat angles C4'-P-C4' energy: -39.985 flat angles P-C4'-P energy: -27.923 tors. eta vs tors. theta energy: -58.545 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: 7, replica: 7 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -596.946326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.946326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.684011 (E_RNA) where: Base-Base interactions energy: -408.314 where: short stacking energy: -179.393 Base-Backbone interact. energy: -1.224 local terms energy: -188.146192 where: bonds (distance) C4'-P energy: -33.327 bonds (distance) P-C4' energy: -28.650 flat angles C4'-P-C4' energy: -45.833 flat angles P-C4'-P energy: -26.095 tors. eta vs tors. theta energy: -54.241 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: 8, replica: 6 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -621.100268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.100268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.516260 (E_RNA) where: Base-Base interactions energy: -447.510 where: short stacking energy: -180.287 Base-Backbone interact. energy: 0.456 local terms energy: -174.462018 where: bonds (distance) C4'-P energy: -27.328 bonds (distance) P-C4' energy: -31.236 flat angles C4'-P-C4' energy: -33.984 flat angles P-C4'-P energy: -29.054 tors. eta vs tors. theta energy: -52.859 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: 3 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -573.990819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.990819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.657601 (E_RNA) where: Base-Base interactions energy: -396.989 where: short stacking energy: -156.826 Base-Backbone interact. energy: -0.478 local terms energy: -177.190606 where: bonds (distance) C4'-P energy: -29.026 bonds (distance) P-C4' energy: -40.978 flat angles C4'-P-C4' energy: -40.097 flat angles P-C4'-P energy: -19.702 tors. eta vs tors. theta energy: -47.388 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: 10, replica: 1 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -560.582792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.582792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.850352 (E_RNA) where: Base-Base interactions energy: -389.268 where: short stacking energy: -158.490 Base-Backbone interact. energy: -0.250 local terms energy: -172.331989 where: bonds (distance) C4'-P energy: -32.919 bonds (distance) P-C4' energy: -35.525 flat angles C4'-P-C4' energy: -39.980 flat angles P-C4'-P energy: -21.225 tors. eta vs tors. theta energy: -42.683 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: 1, replica: 8 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -700.956570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.956570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.179752 (E_RNA) where: Base-Base interactions energy: -488.045 where: short stacking energy: -203.386 Base-Backbone interact. energy: -0.000 local terms energy: -213.134751 where: bonds (distance) C4'-P energy: -40.513 bonds (distance) P-C4' energy: -35.758 flat angles C4'-P-C4' energy: -41.739 flat angles P-C4'-P energy: -26.971 tors. eta vs tors. theta energy: -68.152 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: 4 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -703.299628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.299628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.947417 (E_RNA) where: Base-Base interactions energy: -494.514 where: short stacking energy: -209.454 Base-Backbone interact. energy: -0.063 local terms energy: -209.370507 where: bonds (distance) C4'-P energy: -34.585 bonds (distance) P-C4' energy: -38.491 flat angles C4'-P-C4' energy: -42.519 flat angles P-C4'-P energy: -27.246 tors. eta vs tors. theta energy: -66.529 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -697.067844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.067844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.584617 (E_RNA) where: Base-Base interactions energy: -481.852 where: short stacking energy: -196.891 Base-Backbone interact. energy: -0.282 local terms energy: -215.450163 where: bonds (distance) C4'-P energy: -32.954 bonds (distance) P-C4' energy: -41.425 flat angles C4'-P-C4' energy: -43.783 flat angles P-C4'-P energy: -32.923 tors. eta vs tors. theta energy: -64.365 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -663.585816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.585816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.944006 (E_RNA) where: Base-Base interactions energy: -456.513 where: short stacking energy: -195.963 Base-Backbone interact. energy: -0.002 local terms energy: -207.429318 where: bonds (distance) C4'-P energy: -35.134 bonds (distance) P-C4' energy: -41.618 flat angles C4'-P-C4' energy: -39.851 flat angles P-C4'-P energy: -25.374 tors. eta vs tors. theta energy: -65.452 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: 10 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -679.516602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.516602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.204118 (E_RNA) where: Base-Base interactions energy: -461.514 where: short stacking energy: -196.604 Base-Backbone interact. energy: -0.069 local terms energy: -218.621239 where: bonds (distance) C4'-P energy: -43.012 bonds (distance) P-C4' energy: -37.673 flat angles C4'-P-C4' energy: -46.402 flat angles P-C4'-P energy: -30.525 tors. eta vs tors. theta energy: -61.008 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -658.834891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.834891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.048980 (E_RNA) where: Base-Base interactions energy: -452.777 where: short stacking energy: -181.100 Base-Backbone interact. energy: -0.105 local terms energy: -207.166563 where: bonds (distance) C4'-P energy: -37.899 bonds (distance) P-C4' energy: -39.989 flat angles C4'-P-C4' energy: -39.839 flat angles P-C4'-P energy: -27.154 tors. eta vs tors. theta energy: -62.285 Dist. restrs. and SS energy: 1.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -625.425952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.425952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.717145 (E_RNA) where: Base-Base interactions energy: -434.741 where: short stacking energy: -184.452 Base-Backbone interact. energy: -0.004 local terms energy: -190.972314 where: bonds (distance) C4'-P energy: -38.197 bonds (distance) P-C4' energy: -28.260 flat angles C4'-P-C4' energy: -37.330 flat angles P-C4'-P energy: -32.392 tors. eta vs tors. theta energy: -54.792 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: 7 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -575.957172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.957172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.559849 (E_RNA) where: Base-Base interactions energy: -416.220 where: short stacking energy: -169.912 Base-Backbone interact. energy: -0.761 local terms energy: -159.578972 where: bonds (distance) C4'-P energy: -32.617 bonds (distance) P-C4' energy: -32.336 flat angles C4'-P-C4' energy: -32.718 flat angles P-C4'-P energy: -15.150 tors. eta vs tors. theta energy: -46.758 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: 478 Temperature: 1.300000 Total energy: -562.417362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.417362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.309334 (E_RNA) where: Base-Base interactions energy: -407.709 where: short stacking energy: -152.668 Base-Backbone interact. energy: 0.333 local terms energy: -155.933232 where: bonds (distance) C4'-P energy: -22.582 bonds (distance) P-C4' energy: -34.045 flat angles C4'-P-C4' energy: -36.439 flat angles P-C4'-P energy: -22.268 tors. eta vs tors. theta energy: -40.600 Dist. restrs. and SS energy: 0.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -575.822436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.822436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.371698 (E_RNA) where: Base-Base interactions energy: -411.163 where: short stacking energy: -160.173 Base-Backbone interact. energy: -0.043 local terms energy: -165.165407 where: bonds (distance) C4'-P energy: -35.708 bonds (distance) P-C4' energy: -30.364 flat angles C4'-P-C4' energy: -23.367 flat angles P-C4'-P energy: -23.208 tors. eta vs tors. theta energy: -52.519 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: 479 Temperature: 0.900000 Total energy: -703.668016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.668016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.916565 (E_RNA) where: Base-Base interactions energy: -485.222 where: short stacking energy: -211.108 Base-Backbone interact. energy: -0.049 local terms energy: -218.646315 where: bonds (distance) C4'-P energy: -40.196 bonds (distance) P-C4' energy: -34.255 flat angles C4'-P-C4' energy: -42.493 flat angles P-C4'-P energy: -36.965 tors. eta vs tors. theta energy: -64.738 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -707.737516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.737516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.926586 (E_RNA) where: Base-Base interactions energy: -496.638 where: short stacking energy: -212.143 Base-Backbone interact. energy: -0.151 local terms energy: -211.137332 where: bonds (distance) C4'-P energy: -39.187 bonds (distance) P-C4' energy: -36.474 flat angles C4'-P-C4' energy: -44.811 flat angles P-C4'-P energy: -26.680 tors. eta vs tors. theta energy: -63.987 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: 4 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -687.559072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.559072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.104022 (E_RNA) where: Base-Base interactions energy: -476.665 where: short stacking energy: -214.765 Base-Backbone interact. energy: -0.015 local terms energy: -211.424291 where: bonds (distance) C4'-P energy: -34.525 bonds (distance) P-C4' energy: -37.237 flat angles C4'-P-C4' energy: -40.428 flat angles P-C4'-P energy: -35.341 tors. eta vs tors. theta energy: -63.894 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -652.708004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.708004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.234910 (E_RNA) where: Base-Base interactions energy: -461.843 where: short stacking energy: -190.510 Base-Backbone interact. energy: -0.817 local terms energy: -190.575007 where: bonds (distance) C4'-P energy: -33.026 bonds (distance) P-C4' energy: -34.398 flat angles C4'-P-C4' energy: -41.013 flat angles P-C4'-P energy: -27.593 tors. eta vs tors. theta energy: -54.545 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -663.435135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.435135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.836862 (E_RNA) where: Base-Base interactions energy: -465.160 where: short stacking energy: -181.373 Base-Backbone interact. energy: -0.304 local terms energy: -199.373110 where: bonds (distance) C4'-P energy: -31.076 bonds (distance) P-C4' energy: -40.382 flat angles C4'-P-C4' energy: -43.754 flat angles P-C4'-P energy: -29.016 tors. eta vs tors. theta energy: -55.145 Dist. restrs. and SS energy: 1.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -639.776217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.776217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.408298 (E_RNA) where: Base-Base interactions energy: -450.652 where: short stacking energy: -186.686 Base-Backbone interact. energy: -0.076 local terms energy: -189.679734 where: bonds (distance) C4'-P energy: -28.318 bonds (distance) P-C4' energy: -38.312 flat angles C4'-P-C4' energy: -38.638 flat angles P-C4'-P energy: -26.814 tors. eta vs tors. theta energy: -57.597 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -627.511313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.511313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.455074 (E_RNA) where: Base-Base interactions energy: -449.622 where: short stacking energy: -180.410 Base-Backbone interact. energy: -0.002 local terms energy: -178.831095 where: bonds (distance) C4'-P energy: -33.304 bonds (distance) P-C4' energy: -25.847 flat angles C4'-P-C4' energy: -45.030 flat angles P-C4'-P energy: -22.044 tors. eta vs tors. theta energy: -52.605 Dist. restrs. and SS energy: 0.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -589.788447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.788447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.774395 (E_RNA) where: Base-Base interactions energy: -411.093 where: short stacking energy: -160.679 Base-Backbone interact. energy: -0.500 local terms energy: -179.181322 where: bonds (distance) C4'-P energy: -35.418 bonds (distance) P-C4' energy: -30.553 flat angles C4'-P-C4' energy: -32.688 flat angles P-C4'-P energy: -28.238 tors. eta vs tors. theta energy: -52.285 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: 9, replica: 7 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -549.418682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.418682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.955055 (E_RNA) where: Base-Base interactions energy: -392.820 where: short stacking energy: -155.978 Base-Backbone interact. energy: -0.657 local terms energy: -156.477408 where: bonds (distance) C4'-P energy: -27.436 bonds (distance) P-C4' energy: -22.939 flat angles C4'-P-C4' energy: -39.912 flat angles P-C4'-P energy: -29.509 tors. eta vs tors. theta energy: -36.682 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: 3 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -559.335912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.335912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.529038 (E_RNA) where: Base-Base interactions energy: -411.743 where: short stacking energy: -154.804 Base-Backbone interact. energy: 1.100 local terms energy: -148.886060 where: bonds (distance) C4'-P energy: -26.138 bonds (distance) P-C4' energy: -25.207 flat angles C4'-P-C4' energy: -33.232 flat angles P-C4'-P energy: -12.476 tors. eta vs tors. theta energy: -51.834 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: 1, replica: 8 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -702.503990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.503990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.142665 (E_RNA) where: Base-Base interactions energy: -487.166 where: short stacking energy: -200.167 Base-Backbone interact. energy: -0.310 local terms energy: -215.666628 where: bonds (distance) C4'-P energy: -41.969 bonds (distance) P-C4' energy: -41.267 flat angles C4'-P-C4' energy: -37.472 flat angles P-C4'-P energy: -32.982 tors. eta vs tors. theta energy: -61.977 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -704.263060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.263060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.450388 (E_RNA) where: Base-Base interactions energy: -496.505 where: short stacking energy: -208.278 Base-Backbone interact. energy: -0.009 local terms energy: -207.936919 where: bonds (distance) C4'-P energy: -32.178 bonds (distance) P-C4' energy: -38.548 flat angles C4'-P-C4' energy: -43.481 flat angles P-C4'-P energy: -31.851 tors. eta vs tors. theta energy: -61.879 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: 5 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -670.646466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.646466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.726812 (E_RNA) where: Base-Base interactions energy: -478.189 where: short stacking energy: -202.062 Base-Backbone interact. energy: -0.759 local terms energy: -191.779104 where: bonds (distance) C4'-P energy: -33.044 bonds (distance) P-C4' energy: -35.838 flat angles C4'-P-C4' energy: -37.603 flat angles P-C4'-P energy: -27.993 tors. eta vs tors. theta energy: -57.301 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: 4 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -680.523152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.523152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.565382 (E_RNA) where: Base-Base interactions energy: -474.188 where: short stacking energy: -205.413 Base-Backbone interact. energy: -0.005 local terms energy: -206.372068 where: bonds (distance) C4'-P energy: -30.762 bonds (distance) P-C4' energy: -37.030 flat angles C4'-P-C4' energy: -39.252 flat angles P-C4'-P energy: -32.287 tors. eta vs tors. theta energy: -67.040 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: 5, replica: 10 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -661.567586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.567586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.161428 (E_RNA) where: Base-Base interactions energy: -453.724 where: short stacking energy: -184.825 Base-Backbone interact. energy: -0.023 local terms energy: -208.414876 where: bonds (distance) C4'-P energy: -40.888 bonds (distance) P-C4' energy: -38.344 flat angles C4'-P-C4' energy: -39.182 flat angles P-C4'-P energy: -28.381 tors. eta vs tors. theta energy: -61.619 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -625.214669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.214669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.182322 (E_RNA) where: Base-Base interactions energy: -437.947 where: short stacking energy: -182.770 Base-Backbone interact. energy: -0.190 local terms energy: -188.045740 where: bonds (distance) C4'-P energy: -39.045 bonds (distance) P-C4' energy: -27.937 flat angles C4'-P-C4' energy: -40.417 flat angles P-C4'-P energy: -24.554 tors. eta vs tors. theta energy: -56.093 Dist. restrs. and SS energy: 0.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -584.330699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.330699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.016310 (E_RNA) where: Base-Base interactions energy: -403.812 where: short stacking energy: -159.595 Base-Backbone interact. energy: -0.277 local terms energy: -180.927876 where: bonds (distance) C4'-P energy: -34.205 bonds (distance) P-C4' energy: -37.496 flat angles C4'-P-C4' energy: -43.496 flat angles P-C4'-P energy: -17.957 tors. eta vs tors. theta energy: -47.773 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: 8, replica: 6 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -589.261765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.261765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.183395 (E_RNA) where: Base-Base interactions energy: -420.583 where: short stacking energy: -162.535 Base-Backbone interact. energy: -0.050 local terms energy: -169.550228 where: bonds (distance) C4'-P energy: -22.687 bonds (distance) P-C4' energy: -31.876 flat angles C4'-P-C4' energy: -38.539 flat angles P-C4'-P energy: -25.931 tors. eta vs tors. theta energy: -50.517 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: 7 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -541.744818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.744818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.952643 (E_RNA) where: Base-Base interactions energy: -381.878 where: short stacking energy: -147.159 Base-Backbone interact. energy: -0.376 local terms energy: -159.698673 where: bonds (distance) C4'-P energy: -29.418 bonds (distance) P-C4' energy: -34.486 flat angles C4'-P-C4' energy: -32.356 flat angles P-C4'-P energy: -24.892 tors. eta vs tors. theta energy: -38.547 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: 480 Temperature: 1.350000 Total energy: -561.912531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.912531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.949070 (E_RNA) where: Base-Base interactions energy: -408.911 where: short stacking energy: -171.114 Base-Backbone interact. energy: -0.118 local terms energy: -153.919358 where: bonds (distance) C4'-P energy: -22.837 bonds (distance) P-C4' energy: -29.111 flat angles C4'-P-C4' energy: -30.857 flat angles P-C4'-P energy: -21.487 tors. eta vs tors. theta energy: -49.628 Dist. restrs. and SS energy: 1.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -711.607428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.607428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.686356 (E_RNA) where: Base-Base interactions energy: -497.277 where: short stacking energy: -217.669 Base-Backbone interact. energy: -0.174 local terms energy: -214.235047 where: bonds (distance) C4'-P energy: -27.733 bonds (distance) P-C4' energy: -40.207 flat angles C4'-P-C4' energy: -43.863 flat angles P-C4'-P energy: -33.961 tors. eta vs tors. theta energy: -68.472 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: 2 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -697.703728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.703728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.993570 (E_RNA) where: Base-Base interactions energy: -490.479 where: short stacking energy: -208.192 Base-Backbone interact. energy: -0.006 local terms energy: -209.509176 where: bonds (distance) C4'-P energy: -30.165 bonds (distance) P-C4' energy: -36.763 flat angles C4'-P-C4' energy: -44.732 flat angles P-C4'-P energy: -34.076 tors. eta vs tors. theta energy: -63.774 Dist. restrs. and SS energy: 2.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -672.891281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.891281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.542737 (E_RNA) where: Base-Base interactions energy: -466.165 where: short stacking energy: -199.020 Base-Backbone interact. energy: -0.053 local terms energy: -207.324424 where: bonds (distance) C4'-P energy: -32.074 bonds (distance) P-C4' energy: -41.861 flat angles C4'-P-C4' energy: -40.519 flat angles P-C4'-P energy: -32.085 tors. eta vs tors. theta energy: -60.786 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -673.612951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.612951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.805554 (E_RNA) where: Base-Base interactions energy: -472.485 where: short stacking energy: -198.031 Base-Backbone interact. energy: -0.302 local terms energy: -202.019015 where: bonds (distance) C4'-P energy: -27.588 bonds (distance) P-C4' energy: -36.829 flat angles C4'-P-C4' energy: -45.398 flat angles P-C4'-P energy: -29.331 tors. eta vs tors. theta energy: -62.873 Dist. restrs. and SS energy: 1.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -651.651542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.651542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.803354 (E_RNA) where: Base-Base interactions energy: -454.400 where: short stacking energy: -187.836 Base-Backbone interact. energy: -0.145 local terms energy: -197.258609 where: bonds (distance) C4'-P energy: -38.700 bonds (distance) P-C4' energy: -33.227 flat angles C4'-P-C4' energy: -41.234 flat angles P-C4'-P energy: -25.416 tors. eta vs tors. theta energy: -58.682 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: 9 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -637.086070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.086070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.342993 (E_RNA) where: Base-Base interactions energy: -461.799 where: short stacking energy: -193.892 Base-Backbone interact. energy: 0.066 local terms energy: -175.609839 where: bonds (distance) C4'-P energy: -28.555 bonds (distance) P-C4' energy: -29.359 flat angles C4'-P-C4' energy: -39.049 flat angles P-C4'-P energy: -23.921 tors. eta vs tors. theta energy: -54.725 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -604.245857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.245857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.830648 (E_RNA) where: Base-Base interactions energy: -434.966 where: short stacking energy: -165.704 Base-Backbone interact. energy: -0.216 local terms energy: -169.648178 where: bonds (distance) C4'-P energy: -35.742 bonds (distance) P-C4' energy: -35.101 flat angles C4'-P-C4' energy: -34.212 flat angles P-C4'-P energy: -13.552 tors. eta vs tors. theta energy: -51.041 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: 8, replica: 6 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -610.298165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.298165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.955485 (E_RNA) where: Base-Base interactions energy: -433.321 where: short stacking energy: -173.799 Base-Backbone interact. energy: -0.583 local terms energy: -177.051639 where: bonds (distance) C4'-P energy: -30.318 bonds (distance) P-C4' energy: -37.159 flat angles C4'-P-C4' energy: -34.913 flat angles P-C4'-P energy: -20.836 tors. eta vs tors. theta energy: -53.826 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -545.854796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.854796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.436714 (E_RNA) where: Base-Base interactions energy: -394.642 where: short stacking energy: -152.332 Base-Backbone interact. energy: -0.513 local terms energy: -151.281978 where: bonds (distance) C4'-P energy: -24.659 bonds (distance) P-C4' energy: -22.780 flat angles C4'-P-C4' energy: -39.552 flat angles P-C4'-P energy: -21.142 tors. eta vs tors. theta energy: -43.149 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: 10, replica: 3 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -564.738879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.738879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.336579 (E_RNA) where: Base-Base interactions energy: -408.240 where: short stacking energy: -150.740 Base-Backbone interact. energy: -0.537 local terms energy: -156.559441 where: bonds (distance) C4'-P energy: -29.061 bonds (distance) P-C4' energy: -37.233 flat angles C4'-P-C4' energy: -29.948 flat angles P-C4'-P energy: -14.426 tors. eta vs tors. theta energy: -45.891 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: 8 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -702.159686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.159686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.330434 (E_RNA) where: Base-Base interactions energy: -484.702 where: short stacking energy: -213.454 Base-Backbone interact. energy: -0.105 local terms energy: -217.523612 where: bonds (distance) C4'-P energy: -34.618 bonds (distance) P-C4' energy: -41.119 flat angles C4'-P-C4' energy: -43.747 flat angles P-C4'-P energy: -34.978 tors. eta vs tors. theta energy: -63.062 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: 482 Temperature: 0.950000 Total energy: -672.192665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.192665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.877534 (E_RNA) where: Base-Base interactions energy: -484.836 where: short stacking energy: -193.820 Base-Backbone interact. energy: -0.399 local terms energy: -187.642394 where: bonds (distance) C4'-P energy: -27.221 bonds (distance) P-C4' energy: -39.845 flat angles C4'-P-C4' energy: -38.171 flat angles P-C4'-P energy: -26.110 tors. eta vs tors. theta energy: -56.295 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: 4 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -700.275245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.275245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.690074 (E_RNA) where: Base-Base interactions energy: -491.265 where: short stacking energy: -206.494 Base-Backbone interact. energy: -0.285 local terms energy: -209.140178 where: bonds (distance) C4'-P energy: -38.091 bonds (distance) P-C4' energy: -35.862 flat angles C4'-P-C4' energy: -44.937 flat angles P-C4'-P energy: -27.653 tors. eta vs tors. theta energy: -62.597 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -661.609681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.609681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.277248 (E_RNA) where: Base-Base interactions energy: -481.637 where: short stacking energy: -202.081 Base-Backbone interact. energy: -0.264 local terms energy: -180.376283 where: bonds (distance) C4'-P energy: -22.639 bonds (distance) P-C4' energy: -37.516 flat angles C4'-P-C4' energy: -36.570 flat angles P-C4'-P energy: -28.959 tors. eta vs tors. theta energy: -54.693 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: 5, replica: 9 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -663.923115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.923115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.021765 (E_RNA) where: Base-Base interactions energy: -474.282 where: short stacking energy: -189.054 Base-Backbone interact. energy: -0.783 local terms energy: -189.956764 where: bonds (distance) C4'-P energy: -28.260 bonds (distance) P-C4' energy: -31.668 flat angles C4'-P-C4' energy: -40.332 flat angles P-C4'-P energy: -26.852 tors. eta vs tors. theta energy: -62.845 Dist. restrs. and SS energy: 1.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -635.710112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.710112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.262202 (E_RNA) where: Base-Base interactions energy: -450.188 where: short stacking energy: -183.134 Base-Backbone interact. energy: -0.116 local terms energy: -185.958583 where: bonds (distance) C4'-P energy: -36.035 bonds (distance) P-C4' energy: -36.202 flat angles C4'-P-C4' energy: -32.970 flat angles P-C4'-P energy: -23.801 tors. eta vs tors. theta energy: -56.950 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -603.896937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.896937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.197533 (E_RNA) where: Base-Base interactions energy: -440.808 where: short stacking energy: -186.033 Base-Backbone interact. energy: -0.049 local terms energy: -163.340480 where: bonds (distance) C4'-P energy: -27.246 bonds (distance) P-C4' energy: -27.904 flat angles C4'-P-C4' energy: -34.972 flat angles P-C4'-P energy: -17.640 tors. eta vs tors. theta energy: -55.578 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -561.596240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.596240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.250535 (E_RNA) where: Base-Base interactions energy: -401.897 where: short stacking energy: -155.605 Base-Backbone interact. energy: -0.946 local terms energy: -159.407957 where: bonds (distance) C4'-P energy: -34.551 bonds (distance) P-C4' energy: -28.415 flat angles C4'-P-C4' energy: -33.640 flat angles P-C4'-P energy: -15.588 tors. eta vs tors. theta energy: -47.212 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: 9, replica: 3 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -613.337511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.337511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.602823 (E_RNA) where: Base-Base interactions energy: -435.455 where: short stacking energy: -176.207 Base-Backbone interact. energy: 0.142 local terms energy: -180.289226 where: bonds (distance) C4'-P energy: -29.778 bonds (distance) P-C4' energy: -33.428 flat angles C4'-P-C4' energy: -35.450 flat angles P-C4'-P energy: -23.895 tors. eta vs tors. theta energy: -57.738 Dist. restrs. and SS energy: 2.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -551.501137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.501137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.064846 (E_RNA) where: Base-Base interactions energy: -382.656 where: short stacking energy: -149.462 Base-Backbone interact. energy: -0.386 local terms energy: -169.022803 where: bonds (distance) C4'-P energy: -26.683 bonds (distance) P-C4' energy: -39.422 flat angles C4'-P-C4' energy: -32.873 flat angles P-C4'-P energy: -31.737 tors. eta vs tors. theta energy: -38.307 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -706.443774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.443774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.668643 (E_RNA) where: Base-Base interactions energy: -491.424 where: short stacking energy: -210.003 Base-Backbone interact. energy: -0.009 local terms energy: -215.235908 where: bonds (distance) C4'-P energy: -35.580 bonds (distance) P-C4' energy: -37.378 flat angles C4'-P-C4' energy: -45.761 flat angles P-C4'-P energy: -30.888 tors. eta vs tors. theta energy: -65.628 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: 483 Temperature: 0.950000 Total energy: -707.993394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.993394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.188003 (E_RNA) where: Base-Base interactions energy: -496.695 where: short stacking energy: -215.522 Base-Backbone interact. energy: -1.098 local terms energy: -210.394764 where: bonds (distance) C4'-P energy: -36.166 bonds (distance) P-C4' energy: -34.684 flat angles C4'-P-C4' energy: -43.114 flat angles P-C4'-P energy: -29.179 tors. eta vs tors. theta energy: -67.251 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -674.582532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.582532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.106966 (E_RNA) where: Base-Base interactions energy: -483.904 where: short stacking energy: -202.241 Base-Backbone interact. energy: -0.034 local terms energy: -191.168875 where: bonds (distance) C4'-P energy: -24.169 bonds (distance) P-C4' energy: -30.243 flat angles C4'-P-C4' energy: -41.367 flat angles P-C4'-P energy: -30.317 tors. eta vs tors. theta energy: -65.073 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -659.093894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.093894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.282146 (E_RNA) where: Base-Base interactions energy: -468.989 where: short stacking energy: -188.984 Base-Backbone interact. energy: 0.006 local terms energy: -190.299215 where: bonds (distance) C4'-P energy: -27.520 bonds (distance) P-C4' energy: -35.860 flat angles C4'-P-C4' energy: -37.090 flat angles P-C4'-P energy: -34.854 tors. eta vs tors. theta energy: -54.975 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: 5, replica: 5 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -661.656696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.656696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.479745 (E_RNA) where: Base-Base interactions energy: -453.303 where: short stacking energy: -191.297 Base-Backbone interact. energy: -1.114 local terms energy: -208.062596 where: bonds (distance) C4'-P energy: -34.407 bonds (distance) P-C4' energy: -30.794 flat angles C4'-P-C4' energy: -43.944 flat angles P-C4'-P energy: -32.938 tors. eta vs tors. theta energy: -65.979 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: 483 Temperature: 1.150000 Total energy: -631.911211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.911211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.008490 (E_RNA) where: Base-Base interactions energy: -435.467 where: short stacking energy: -161.079 Base-Backbone interact. energy: -0.579 local terms energy: -195.962591 where: bonds (distance) C4'-P energy: -35.790 bonds (distance) P-C4' energy: -32.616 flat angles C4'-P-C4' energy: -41.334 flat angles P-C4'-P energy: -29.794 tors. eta vs tors. theta energy: -56.429 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: 7, replica: 6 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -628.251139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.251139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.953949 (E_RNA) where: Base-Base interactions energy: -444.137 where: short stacking energy: -182.406 Base-Backbone interact. energy: -0.284 local terms energy: -185.532599 where: bonds (distance) C4'-P energy: -30.359 bonds (distance) P-C4' energy: -32.942 flat angles C4'-P-C4' energy: -37.436 flat angles P-C4'-P energy: -31.225 tors. eta vs tors. theta energy: -53.571 Dist. restrs. and SS energy: 1.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -585.572997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.572997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.993721 (E_RNA) where: Base-Base interactions energy: -406.212 where: short stacking energy: -164.510 Base-Backbone interact. energy: -0.210 local terms energy: -179.571494 where: bonds (distance) C4'-P energy: -31.202 bonds (distance) P-C4' energy: -37.576 flat angles C4'-P-C4' energy: -36.733 flat angles P-C4'-P energy: -27.480 tors. eta vs tors. theta energy: -46.581 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: 3 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -556.971967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.971967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.620631 (E_RNA) where: Base-Base interactions energy: -409.159 where: short stacking energy: -154.998 Base-Backbone interact. energy: -1.167 local terms energy: -147.295047 where: bonds (distance) C4'-P energy: -33.999 bonds (distance) P-C4' energy: -16.487 flat angles C4'-P-C4' energy: -36.656 flat angles P-C4'-P energy: -13.386 tors. eta vs tors. theta energy: -46.767 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -528.578330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.578330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.441532 (E_RNA) where: Base-Base interactions energy: -371.182 where: short stacking energy: -139.103 Base-Backbone interact. energy: 0.561 local terms energy: -158.820758 where: bonds (distance) C4'-P energy: -31.788 bonds (distance) P-C4' energy: -24.322 flat angles C4'-P-C4' energy: -38.717 flat angles P-C4'-P energy: -26.695 tors. eta vs tors. theta energy: -37.298 Dist. restrs. and SS energy: 0.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -716.585255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.585255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.026391 (E_RNA) where: Base-Base interactions energy: -512.175 where: short stacking energy: -204.320 Base-Backbone interact. energy: -0.025 local terms energy: -204.825531 where: bonds (distance) C4'-P energy: -32.785 bonds (distance) P-C4' energy: -38.343 flat angles C4'-P-C4' energy: -38.388 flat angles P-C4'-P energy: -30.976 tors. eta vs tors. theta energy: -64.334 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: 2, replica: 8 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -709.980781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.980781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.423022 (E_RNA) where: Base-Base interactions energy: -493.547 where: short stacking energy: -204.276 Base-Backbone interact. energy: 0.003 local terms energy: -216.879331 where: bonds (distance) C4'-P energy: -40.130 bonds (distance) P-C4' energy: -39.535 flat angles C4'-P-C4' energy: -48.376 flat angles P-C4'-P energy: -25.845 tors. eta vs tors. theta energy: -62.993 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -671.202519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.202519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.440250 (E_RNA) where: Base-Base interactions energy: -474.057 where: short stacking energy: -185.159 Base-Backbone interact. energy: -0.114 local terms energy: -197.269976 where: bonds (distance) C4'-P energy: -31.493 bonds (distance) P-C4' energy: -29.774 flat angles C4'-P-C4' energy: -44.395 flat angles P-C4'-P energy: -29.540 tors. eta vs tors. theta energy: -62.067 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -654.420587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.420587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.967328 (E_RNA) where: Base-Base interactions energy: -460.709 where: short stacking energy: -189.042 Base-Backbone interact. energy: -0.005 local terms energy: -194.253095 where: bonds (distance) C4'-P energy: -31.259 bonds (distance) P-C4' energy: -33.407 flat angles C4'-P-C4' energy: -41.008 flat angles P-C4'-P energy: -30.400 tors. eta vs tors. theta energy: -58.180 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -659.967093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.967093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.262380 (E_RNA) where: Base-Base interactions energy: -459.357 where: short stacking energy: -189.450 Base-Backbone interact. energy: -0.076 local terms energy: -200.829278 where: bonds (distance) C4'-P energy: -34.632 bonds (distance) P-C4' energy: -36.648 flat angles C4'-P-C4' energy: -42.042 flat angles P-C4'-P energy: -27.948 tors. eta vs tors. theta energy: -59.560 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: 5 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -671.152899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.152899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.445762 (E_RNA) where: Base-Base interactions energy: -488.178 where: short stacking energy: -205.287 Base-Backbone interact. energy: -0.010 local terms energy: -183.258443 where: bonds (distance) C4'-P energy: -28.651 bonds (distance) P-C4' energy: -30.412 flat angles C4'-P-C4' energy: -30.477 flat angles P-C4'-P energy: -29.354 tors. eta vs tors. theta energy: -64.364 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -613.258703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.258703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.374517 (E_RNA) where: Base-Base interactions energy: -431.141 where: short stacking energy: -172.619 Base-Backbone interact. energy: -0.185 local terms energy: -183.048474 where: bonds (distance) C4'-P energy: -29.873 bonds (distance) P-C4' energy: -27.269 flat angles C4'-P-C4' energy: -43.746 flat angles P-C4'-P energy: -24.885 tors. eta vs tors. theta energy: -57.276 Dist. restrs. and SS energy: 1.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -613.398122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.398122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.694357 (E_RNA) where: Base-Base interactions energy: -441.842 where: short stacking energy: -173.457 Base-Backbone interact. energy: -0.265 local terms energy: -172.587377 where: bonds (distance) C4'-P energy: -30.595 bonds (distance) P-C4' energy: -32.729 flat angles C4'-P-C4' energy: -33.975 flat angles P-C4'-P energy: -19.230 tors. eta vs tors. theta energy: -56.058 Dist. restrs. and SS energy: 1.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -570.054081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.054081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.536865 (E_RNA) where: Base-Base interactions energy: -408.745 where: short stacking energy: -161.657 Base-Backbone interact. energy: -0.093 local terms energy: -161.699103 where: bonds (distance) C4'-P energy: -26.235 bonds (distance) P-C4' energy: -32.415 flat angles C4'-P-C4' energy: -35.719 flat angles P-C4'-P energy: -20.553 tors. eta vs tors. theta energy: -46.777 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: 10, replica: 7 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -538.128065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.128065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.388500 (E_RNA) where: Base-Base interactions energy: -382.992 where: short stacking energy: -138.998 Base-Backbone interact. energy: -0.943 local terms energy: -154.454138 where: bonds (distance) C4'-P energy: -31.940 bonds (distance) P-C4' energy: -37.515 flat angles C4'-P-C4' energy: -31.932 flat angles P-C4'-P energy: -14.612 tors. eta vs tors. theta energy: -38.455 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) out arg RESULTS//1/JA1_1-50c5aebd_01 DONE DONE